Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-86192.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= 86194. 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=n-octanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=25,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=25,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97166 7.89978 6.63114 F -2.05993 10.78153 2.89432 F 2.3083 9.61732 -0.08808 O 1.10034 8.4086 4.38727 N 1.14965 11.12238 5.07888 N 2.15147 10.82062 5.92832 N 2.79956 12.42762 4.47492 N -0.47656 7.36109 6.4844 N 3.71617 4.29242 12.07505 C 3.11411 11.6292 5.52923 C 1.55847 12.07441 4.2157 C -0.09045 10.38174 5.12064 C -0.0554 9.16697 4.15751 C -1.33228 8.29039 4.34741 C -1.29339 7.06246 3.42793 C -1.45744 7.84184 5.77999 C -2.20119 7.22706 8.01188 C -0.87526 7.01229 7.75969 C 2.94502 4.75703 11.34792 C 0.1107 6.44379 8.69677 C -0.14125 6.40317 10.07316 C 0.7825 5.84914 10.94488 C 1.98311 5.33245 10.44564 C 2.25024 5.37869 9.0739 C 1.31796 5.93167 8.20873 C 0.03108 9.67423 2.72296 C 1.14776 9.3922 1.93775 C 1.22757 9.90081 0.64993 C 0.23268 10.69341 0.09935 C -0.88565 10.98252 0.8746 C -0.96455 10.47133 2.15874 H 4.07658 11.6491 6.01915 H 0.92192 12.46841 3.4348 H 1.04798 8.05984 5.29268 H -2.20537 8.90238 4.10361 H -2.75856 7.00662 8.90971 H -1.0579 6.82673 10.47044 H 0.58861 5.82072 12.0112 H 3.18473 4.97951 8.69585 H 1.51427 5.96669 7.14335 H 1.9513 8.78951 2.34107 H 0.34108 11.07126 -0.91009 H -1.69658 11.59719 0.50177 H -0.92033 11.045 4.86769 H -0.20574 10.03861 6.1508 H -0.39399 6.47938 3.63417 H -2.17099 6.43322 3.5932 H -1.27807 7.37072 2.38004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.738 estimate D2E/DX2 ! ! R2 R(1,17) 1.7183 estimate D2E/DX2 ! ! R3 R(2,31) 1.3554 estimate D2E/DX2 ! ! R4 R(3,28) 1.339 estimate D2E/DX2 ! ! R5 R(4,13) 1.4013 estimate D2E/DX2 ! ! R6 R(4,34) 0.9717 estimate D2E/DX2 ! ! R7 R(5,6) 1.3477 estimate D2E/DX2 ! ! R8 R(5,11) 1.3485 estimate D2E/DX2 ! ! R9 R(5,12) 1.445 estimate D2E/DX2 ! ! R10 R(6,10) 1.319 estimate D2E/DX2 ! ! R11 R(7,10) 1.3594 estimate D2E/DX2 ! ! R12 R(7,11) 1.3162 estimate D2E/DX2 ! ! R13 R(8,16) 1.2998 estimate D2E/DX2 ! ! R14 R(8,18) 1.3809 estimate D2E/DX2 ! ! R15 R(9,19) 1.1573 estimate D2E/DX2 ! ! R16 R(10,32) 1.0802 estimate D2E/DX2 ! ! R17 R(11,33) 1.0818 estimate D2E/DX2 ! ! R18 R(12,13) 1.5507 estimate D2E/DX2 ! ! R19 R(12,44) 1.0921 estimate D2E/DX2 ! ! R20 R(12,45) 1.0919 estimate D2E/DX2 ! ! R21 R(13,14) 1.5604 estimate D2E/DX2 ! ! R22 R(13,26) 1.5241 estimate D2E/DX2 ! ! R23 R(14,15) 1.5345 estimate D2E/DX2 ! ! R24 R(14,16) 1.5064 estimate D2E/DX2 ! ! R25 R(14,35) 1.0937 estimate D2E/DX2 ! ! R26 R(15,46) 1.0915 estimate D2E/DX2 ! ! R27 R(15,47) 1.0924 estimate D2E/DX2 ! ! R28 R(15,48) 1.0924 estimate D2E/DX2 ! ! R29 R(17,18) 1.3667 estimate D2E/DX2 ! ! R30 R(17,36) 1.0795 estimate D2E/DX2 ! ! R31 R(18,20) 1.4743 estimate D2E/DX2 ! ! R32 R(19,23) 1.4389 estimate D2E/DX2 ! ! R33 R(20,21) 1.3999 estimate D2E/DX2 ! ! R34 R(20,25) 1.3993 estimate D2E/DX2 ! ! R35 R(21,22) 1.3857 estimate D2E/DX2 ! ! R36 R(21,37) 1.0851 estimate D2E/DX2 ! ! R37 R(22,23) 1.3992 estimate D2E/DX2 ! ! R38 R(22,38) 1.0842 estimate D2E/DX2 ! ! R39 R(23,24) 1.3983 estimate D2E/DX2 ! ! R40 R(24,25) 1.3869 estimate D2E/DX2 ! ! R41 R(24,39) 1.0842 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3939 estimate D2E/DX2 ! ! R44 R(26,31) 1.3946 estimate D2E/DX2 ! ! R45 R(27,28) 1.3869 estimate D2E/DX2 ! ! R46 R(27,41) 1.0824 estimate D2E/DX2 ! ! R47 R(28,29) 1.3861 estimate D2E/DX2 ! ! R48 R(29,30) 1.3911 estimate D2E/DX2 ! ! R49 R(29,42) 1.0833 estimate D2E/DX2 ! ! R50 R(30,31) 1.3844 estimate D2E/DX2 ! ! R51 R(30,43) 1.0837 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4161 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.6126 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6432 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3284 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.829 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.3889 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.3175 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.0877 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.204 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.625 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1697 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.4417 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.7376 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.8203 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.3568 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.5216 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.1972 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.4325 estimate D2E/DX2 ! ! A19 A(13,12,45) 110.0105 estimate D2E/DX2 ! ! A20 A(44,12,45) 109.2172 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9239 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.5438 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.7179 estimate D2E/DX2 ! ! A24 A(12,13,14) 110.2427 estimate D2E/DX2 ! ! A25 A(12,13,26) 108.9765 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3626 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.8463 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5485 estimate D2E/DX2 ! ! A29 A(13,14,35) 108.1653 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4924 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.5369 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.1963 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.5801 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4809 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4465 estimate D2E/DX2 ! ! A36 A(46,15,47) 109.0055 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.6894 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.598 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.8535 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.8838 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.2522 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.3813 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.1134 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4846 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.2571 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4264 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3099 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.0506 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.7662 estimate D2E/DX2 ! ! A50 A(21,20,25) 119.1829 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.6745 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.046 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.267 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.6841 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.6627 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6504 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.8394 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.044 estimate D2E/DX2 ! ! A59 A(22,23,24) 120.1162 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.7851 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6404 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.5744 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.5527 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.161 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.2853 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.553 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.0413 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.3648 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.6666 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.8331 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.4954 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7228 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.7807 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4964 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3266 estimate D2E/DX2 ! ! A76 A(28,29,42) 119.8538 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.8195 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0781 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.8504 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.0715 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.2214 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.7071 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.0672 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8876 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1571 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0935 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.7739 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.446 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0343 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 63.3515 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -58.5767 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -178.6131 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.5829 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 175.9384 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.7315 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.462 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -175.5098 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.6836 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.096 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.4691 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.6524 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 83.205 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -39.2299 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.0466 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.2701 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.3449 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.149 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7573 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.519 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.6843 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2871 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.1236 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6517 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7762 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.1057 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.2129 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.5225 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 173.0142 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.8786 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 56.386 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.3561 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.7511 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.0157 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -56.6885 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 64.9162 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -176.791 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -178.429 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -56.8243 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 61.4685 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 61.1359 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -177.2594 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -58.9666 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.3269 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -179.941 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.3287 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.2854 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.4799 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.906 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.7048 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.8254 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.0034 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -64.5178 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 55.6028 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 175.7741 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.986 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -62.8934 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2778 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.6343 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.6189 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.9652 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.7816 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.3605 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.8927 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7093 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.763 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.6285 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.4252 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.0842 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.0928 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.9063 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.9167 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.042 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2513 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.782 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9247 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2319 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4021 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5944 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7716 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4006 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7979 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3161 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0813 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9663 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1746 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5628 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2289 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8495 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0268 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3592 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7645 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0297 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6596 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8454 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2155 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.8313 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.3709 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1085 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.0936 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.5772 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.6514 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.2637 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0351 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9546 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1852 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8486 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0116 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9709 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0995 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1108 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7606 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0344 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.928 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9032 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.0591 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.3474 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.1078 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.616 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.8556 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971661 7.899777 6.631143 2 9 0 -2.059933 10.781526 2.894321 3 9 0 2.308302 9.617316 -0.088077 4 8 0 1.100341 8.408598 4.387265 5 7 0 1.149646 11.122385 5.078878 6 7 0 2.151471 10.820616 5.928322 7 7 0 2.799558 12.427616 4.474923 8 7 0 -0.476560 7.361086 6.484403 9 7 0 3.716165 4.292418 12.075046 10 6 0 3.114108 11.629203 5.529228 11 6 0 1.558469 12.074407 4.215695 12 6 0 -0.090450 10.381743 5.120639 13 6 0 -0.055399 9.166971 4.157509 14 6 0 -1.332280 8.290386 4.347411 15 6 0 -1.293388 7.062461 3.427925 16 6 0 -1.457435 7.841842 5.779990 17 6 0 -2.201185 7.227056 8.011876 18 6 0 -0.875264 7.012293 7.759687 19 6 0 2.945024 4.757031 11.347915 20 6 0 0.110701 6.443789 8.696765 21 6 0 -0.141246 6.403169 10.073161 22 6 0 0.782503 5.849142 10.944876 23 6 0 1.983113 5.332447 10.445643 24 6 0 2.250243 5.378687 9.073903 25 6 0 1.317961 5.931667 8.208734 26 6 0 0.031079 9.674229 2.722957 27 6 0 1.147760 9.392196 1.937750 28 6 0 1.227573 9.900815 0.649931 29 6 0 0.232680 10.693405 0.099347 30 6 0 -0.885646 10.982524 0.874604 31 6 0 -0.964553 10.471332 2.158738 32 1 0 4.076584 11.649104 6.019153 33 1 0 0.921923 12.468405 3.434803 34 1 0 1.047976 8.059836 5.292678 35 1 0 -2.205374 8.902380 4.103613 36 1 0 -2.758561 7.006616 8.909713 37 1 0 -1.057900 6.826727 10.470445 38 1 0 0.588612 5.820720 12.011197 39 1 0 3.184731 4.979505 8.695848 40 1 0 1.514273 5.966692 7.143352 41 1 0 1.951299 8.789506 2.341068 42 1 0 0.341078 11.071262 -0.910093 43 1 0 -1.696581 11.597194 0.501774 44 1 0 -0.920325 11.044997 4.867692 45 1 0 -0.205740 10.038608 6.150800 46 1 0 -0.393991 6.479379 3.634166 47 1 0 -2.170989 6.433223 3.593199 48 1 0 -1.278072 7.370722 2.380045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806201 0.000000 3 F 8.716414 5.415862 0.000000 4 O 4.677081 4.224571 4.790496 0.000000 5 N 5.457096 3.897419 5.505010 2.800964 0.000000 6 N 5.939002 5.190627 6.137555 3.049190 1.347692 7 N 7.645756 5.368665 5.381458 4.364347 2.188744 8 N 2.556805 5.205302 7.486222 2.825223 4.332138 9 N 9.347520 12.639523 13.352085 9.104254 10.108503 10 C 7.222148 5.867878 6.020891 3.966312 2.078170 11 C 6.616948 4.063300 5.012185 3.698307 1.348543 12 C 4.091840 2.999197 5.785247 2.418496 1.445037 13 C 4.028552 2.867157 4.880051 1.401304 2.474813 14 C 2.838235 2.974345 5.889663 2.435818 3.836042 15 C 3.711914 3.834549 5.644619 2.909013 5.017673 16 C 1.738016 4.163152 7.194949 2.967004 4.248575 17 C 1.718316 6.232462 9.573821 5.043205 5.916429 18 C 2.540890 6.267563 8.860510 4.150411 5.308470 19 C 8.193409 11.524209 12.442255 8.073874 9.112735 20 C 3.985932 7.562802 9.595529 4.838559 6.004813 21 C 4.700912 8.624796 10.935346 6.155704 6.991442 22 C 6.075125 9.859984 11.758114 7.046566 7.896317 23 C 6.759540 10.151904 11.376516 6.851710 7.938527 24 C 6.292158 9.271220 10.095109 5.698001 7.082486 25 C 4.976254 7.948225 9.132462 4.559185 6.063653 26 C 5.238229 2.372299 3.618134 2.348417 2.983071 27 C 6.420661 3.624163 2.345530 2.640045 3.586118 28 C 7.577111 4.076841 1.339030 4.026235 4.594984 29 C 7.793364 3.616036 2.345485 4.935526 5.081395 30 C 6.855110 2.344911 3.604421 4.786233 4.673103 31 C 5.535683 1.355419 4.060677 3.672192 3.663458 32 H 8.006856 6.940757 6.674821 4.692756 3.119057 33 H 6.800658 3.468306 4.739350 4.173853 2.136963 34 H 4.239645 4.776904 5.741663 0.971674 3.071686 35 H 2.825034 2.239359 6.201183 3.354405 4.139532 36 H 2.456630 7.136033 10.651248 6.108127 6.847549 37 H 4.422008 8.604775 11.428083 6.645705 7.238434 38 H 6.778127 10.711761 12.797027 8.067423 8.745253 39 H 7.119843 9.737950 9.971698 5.887890 7.413435 40 H 4.911495 7.349275 8.139478 3.705437 5.565624 41 H 6.590288 4.512673 2.591036 2.248587 3.685183 42 H 8.826256 4.508034 2.580628 5.977312 6.043523 43 H 7.270893 2.553746 4.506321 5.752126 5.410761 44 H 4.148511 2.293974 6.084567 3.356263 2.082155 45 H 3.529256 3.820290 6.739546 2.733649 2.039770 46 H 4.200450 4.672387 5.568135 2.553835 5.101717 47 H 3.467126 4.405508 6.614702 3.903107 5.934821 48 H 4.606515 3.536859 4.899070 3.280696 5.220392 6 7 8 9 10 6 N 0.000000 7 N 2.261600 0.000000 8 N 4.379968 6.359299 0.000000 9 N 9.102080 11.170653 7.632231 0.000000 10 C 1.318999 1.359398 5.658805 9.850818 0.000000 11 C 2.203800 1.316153 5.612822 11.268736 2.084128 12 C 2.423050 3.599263 3.336660 9.996698 3.462989 13 C 3.277285 4.345496 2.975405 10.033611 4.241459 14 C 4.586705 5.848506 2.482456 10.059169 5.684607 15 C 5.678272 6.828858 3.177805 10.370220 6.685554 16 C 4.681805 6.391753 1.299785 8.887760 5.941884 17 C 6.016684 8.035129 2.307698 7.754772 7.334492 18 C 5.197918 7.322548 1.380931 6.863036 6.496606 19 C 8.171216 10.300342 6.491694 1.157257 9.006245 20 C 5.566474 7.801288 2.465939 5.388928 6.778072 21 C 6.476888 8.733989 3.729507 4.831401 7.652195 22 C 7.194125 9.444846 4.875144 3.508140 8.256799 23 C 7.110171 9.309001 5.084957 2.596167 8.068421 24 C 6.286416 8.434439 4.250985 3.512231 7.237398 25 C 5.458648 7.637659 2.869993 4.835999 6.547352 26 C 4.010565 4.279603 4.444863 11.401987 4.604579 27 C 4.355742 4.287127 5.237927 11.634827 4.665773 28 C 5.437006 4.846279 6.587515 12.968441 5.509435 29 C 6.137988 5.361158 7.237148 14.018726 6.217874 30 C 5.898335 5.350824 6.689694 13.834164 6.171041 31 C 4.903200 4.833249 5.350060 12.586551 5.416304 32 H 2.097785 2.149773 6.271736 9.535438 1.080177 33 H 3.231816 2.146864 6.110689 12.219180 3.145878 34 H 3.040337 4.776428 2.057345 8.204461 4.131009 35 H 5.098165 6.133066 3.321528 10.948065 6.145310 36 H 6.895194 8.941325 3.348926 7.701187 8.202697 37 H 6.847050 9.066213 4.063499 5.638188 8.055126 38 H 8.027631 10.263273 5.835475 3.481576 9.062700 39 H 6.545640 8.569651 4.895658 3.489053 7.365525 40 H 5.044095 7.107462 2.518326 5.654479 6.101549 41 H 4.127211 4.302177 5.010200 10.866871 4.424971 42 H 7.078437 6.073073 8.313393 15.031892 7.033196 43 H 6.697612 6.057291 7.431347 14.717275 6.958380 44 H 3.257486 3.987911 4.047454 10.910560 4.129840 45 H 2.493487 4.189002 2.711781 9.137654 3.733328 46 H 5.530720 6.803466 2.984640 9.639743 6.512964 47 H 6.586780 7.836869 3.477223 10.544352 7.660200 48 H 6.021113 6.825522 4.181898 11.331876 6.880644 11 12 13 14 15 11 C 0.000000 12 C 2.530409 0.000000 13 C 3.325829 1.550651 0.000000 14 C 4.763674 2.552214 1.560413 0.000000 15 C 5.820075 3.915351 2.548308 1.534525 0.000000 16 C 5.427458 2.958799 2.520737 1.506366 2.483255 17 C 7.214070 4.771426 4.819109 3.913307 4.675874 18 C 6.641380 4.351287 4.276740 3.672331 4.352184 19 C 10.311891 8.923590 8.952768 8.932356 9.273909 20 C 7.340292 5.323215 5.296051 4.940546 5.487704 21 C 8.328378 6.352882 6.530001 6.145272 6.776523 22 C 9.199887 7.431572 7.601212 7.345647 7.892149 23 C 9.189483 7.625662 7.641972 7.545175 7.935791 24 C 8.301410 6.792474 6.621028 6.606980 6.875281 25 C 7.330447 5.596707 5.363370 5.243772 5.563630 26 C 3.212793 2.502843 1.524050 2.532315 3.012063 27 C 3.542876 3.555721 2.534886 3.629194 3.688833 28 C 4.189113 4.685692 3.806264 4.776786 4.704120 29 C 4.539736 5.041321 4.345304 5.125392 5.156750 30 C 4.281214 4.361432 3.842266 4.416727 4.696019 31 C 3.628576 3.089489 2.554017 3.111597 3.652310 32 H 3.126379 4.447213 5.167203 6.582668 7.522523 33 H 1.081766 2.867246 3.518086 4.834266 5.842250 34 H 4.187753 2.591691 1.931785 2.571440 3.155003 35 H 4.923498 2.774123 2.166865 1.093740 2.161845 36 H 8.145739 5.733008 5.878576 4.949439 5.674491 37 H 8.573531 6.495731 6.806975 6.301518 7.050398 38 H 10.040870 8.291191 8.561107 8.277843 8.874480 39 H 8.547171 7.259002 6.973510 7.090432 7.221030 40 H 6.773279 5.114604 4.649829 4.617326 4.784148 41 H 3.802514 3.798680 2.732906 3.880261 3.833006 42 H 5.363026 6.085342 5.428085 6.178572 6.128651 43 H 4.961481 5.038938 4.686562 5.084940 5.411906 44 H 2.762102 1.092053 2.186193 2.833422 4.251200 45 H 3.316857 1.091909 2.180725 2.752741 4.177856 46 H 5.954378 4.186906 2.758928 2.160752 1.091529 47 H 6.791120 4.717258 3.502506 2.172861 1.092447 48 H 5.791393 4.241173 2.807279 2.172383 1.092388 16 17 18 19 20 16 C 0.000000 17 C 2.431551 0.000000 18 C 2.224022 1.366671 0.000000 19 C 7.739476 6.611630 5.705803 0.000000 20 C 3.594604 2.535231 1.474259 4.231682 0.000000 21 C 4.715236 3.028372 2.502394 3.722879 1.399855 22 C 5.971953 4.404944 3.774459 2.455941 2.420522 23 C 6.316862 5.198184 4.266915 1.438913 2.792773 24 C 5.537497 4.935543 3.763592 2.457704 2.419569 25 C 4.153359 3.755153 2.485886 3.725797 1.399257 26 C 3.862482 6.240539 5.768536 10.346971 6.791794 27 C 4.894226 7.266242 6.606929 10.642656 7.446669 28 C 6.145416 8.550064 7.957017 11.993957 8.828928 29 C 6.577051 8.974820 8.570819 13.004908 9.591127 30 C 5.852661 8.171587 7.947780 12.771885 9.098298 31 C 4.502290 6.805425 6.583582 11.505607 7.753907 32 H 6.721444 7.933211 7.003590 8.785033 7.070583 33 H 5.706692 7.627263 7.190526 11.232790 8.040045 34 H 2.561655 4.317940 3.298838 7.153545 3.883027 35 H 2.119998 4.252205 4.325332 9.807672 5.701396 36 H 3.490802 1.079524 2.206672 6.598208 2.931686 37 H 4.815647 2.740789 2.723233 4.590969 2.158289 38 H 6.862884 5.074970 4.651679 2.669093 3.406182 39 H 6.184247 5.876002 4.635966 2.672155 3.404965 40 H 3.769084 4.018393 2.680119 4.603116 2.147261 41 H 4.933935 7.200169 6.364698 9.918248 7.020333 42 H 7.643364 10.042039 9.649860 14.032420 10.665754 43 H 6.482239 8.703698 8.623989 13.637122 9.847930 44 H 3.373570 5.109126 4.962698 9.822053 6.074202 45 H 2.555391 3.917937 3.492186 8.051855 4.416423 46 H 2.755318 4.794717 4.187546 8.580060 5.087818 47 H 2.697299 4.489520 4.401573 9.440277 5.590403 48 H 3.437114 5.708791 5.406595 10.251274 6.533670 21 22 23 24 25 21 C 0.000000 22 C 1.385693 0.000000 23 C 2.407922 1.399168 0.000000 24 C 2.786988 2.424073 1.398273 0.000000 25 C 2.414060 2.789265 2.409409 1.386886 0.000000 26 C 8.047051 9.099224 9.072011 7.981910 6.764361 27 C 8.762461 9.685812 9.463806 8.261259 7.164459 28 C 10.144183 11.072490 10.834980 9.615550 8.538021 29 C 10.863835 11.890950 11.783451 10.623533 9.466475 30 C 10.302333 11.425616 11.478586 10.414667 9.173685 31 C 8.936771 10.080331 10.186740 9.170030 7.900689 32 H 7.857793 8.291760 7.992283 7.210073 6.715158 33 H 9.054569 10.011757 10.059816 9.155762 8.104086 34 H 5.197289 6.074947 5.904759 4.788702 3.620135 35 H 6.792804 8.065516 8.396975 7.548027 6.171794 36 H 2.927131 4.245088 5.257889 5.269272 4.273748 37 H 1.085122 2.137251 3.388399 3.871816 3.400174 38 H 2.151261 1.084178 2.152673 3.403543 3.873369 39 H 3.871167 3.403688 2.151798 1.084223 2.151447 40 H 3.393381 3.873098 3.395174 2.148122 1.083884 41 H 8.358146 9.167188 8.811152 7.553418 6.557276 42 H 11.943852 12.961701 12.828991 11.650343 10.512980 43 H 11.000382 12.175563 12.315345 11.301710 10.029102 44 H 7.017866 8.174882 8.495688 7.736393 6.505277 45 H 5.348410 6.442935 6.736817 6.024222 4.839806 46 H 6.444404 7.431542 7.304950 6.147702 4.915022 47 H 6.790484 7.944270 8.088526 7.120215 5.807538 48 H 7.836617 8.939659 8.935534 7.824637 6.540939 26 27 28 29 30 26 C 0.000000 27 C 1.393940 0.000000 28 C 2.404241 1.386918 0.000000 29 C 2.821824 2.431099 1.386057 0.000000 30 C 2.443037 2.791803 2.384589 1.391138 0.000000 31 C 1.394632 2.382275 2.721655 2.392441 1.384393 32 H 5.579530 5.507222 6.324707 7.122714 7.178749 33 H 3.017904 3.428590 3.800191 3.840696 3.468395 34 H 3.200595 3.611188 4.997655 5.879718 5.639182 35 H 2.739285 4.021740 4.970907 5.018568 4.061426 36 H 7.292064 8.340180 9.617154 10.008121 9.158528 37 H 8.325726 9.178968 10.541153 11.143450 10.458513 38 H 10.071334 10.702449 12.088582 12.874856 12.362903 39 H 8.225654 8.324241 9.632577 10.736065 10.666586 40 H 5.956978 6.242331 7.597634 8.579178 8.379462 41 H 2.148446 1.082393 2.149123 3.406434 3.874029 42 H 3.904722 3.402971 2.142311 1.083280 2.167457 43 H 3.408263 3.874831 3.383833 2.168140 1.083714 44 H 2.717363 3.948834 4.869510 4.918348 3.993727 45 H 3.455280 4.472091 5.686205 6.102545 5.402915 46 H 3.349336 3.706660 4.820929 5.535854 5.304265 47 H 4.013794 4.744484 5.677785 6.011138 5.453348 48 H 2.671630 3.188517 3.958904 4.303972 3.932615 31 32 33 34 35 31 C 0.000000 32 H 6.457787 0.000000 33 H 3.029098 4.159568 0.000000 34 H 4.437022 4.752166 4.785715 0.000000 35 H 2.789944 7.118763 4.789972 3.564834 0.000000 36 H 7.797332 8.753699 8.564563 5.355552 5.196011 37 H 9.076141 8.332601 9.233011 5.724032 6.794231 38 H 11.005065 9.057627 10.856212 7.096700 8.934924 39 H 9.492657 7.241799 9.427753 5.063174 8.095110 40 H 7.161197 6.333961 7.508428 2.832610 5.629747 41 H 3.371050 5.120786 3.973685 3.171815 4.516330 42 H 3.388556 7.893184 4.600816 6.931288 6.027082 43 H 2.132829 7.985837 4.027186 6.557306 4.527045 44 H 2.769382 5.163323 2.733704 3.600834 2.612657 45 H 4.086515 4.577043 3.814732 2.494738 3.079046 46 H 4.293963 7.238802 6.135129 2.706986 3.061441 47 H 4.451909 8.492516 6.783407 3.986958 2.521595 48 H 3.124268 7.760155 5.651448 3.790621 2.485267 36 37 38 39 40 36 H 0.000000 37 H 2.315274 0.000000 38 H 4.714777 2.469204 0.000000 39 H 6.283123 4.955940 4.294067 0.000000 40 H 4.739049 4.292468 4.957224 2.484997 0.000000 41 H 8.276991 8.887888 10.206958 7.511371 5.587594 42 H 11.070578 12.226605 13.949523 11.724759 9.606820 43 H 9.638187 11.069764 13.078860 11.608784 9.280231 44 H 6.002130 7.014526 8.977729 8.264167 6.074132 45 H 4.829231 5.449926 7.264009 6.600537 4.530354 46 H 5.805219 6.877219 8.460141 6.377891 4.027245 47 H 5.379530 6.977845 8.879935 7.538837 5.138326 48 H 6.705295 8.111657 9.932075 8.094683 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.285939 0.000000 43 H 4.957131 2.534172 0.000000 44 H 4.440416 5.913935 4.468639 0.000000 45 H 4.552706 7.156926 6.046759 1.780398 0.000000 46 H 3.536831 6.502000 6.140086 4.758517 4.363141 47 H 4.910515 6.935526 6.037265 4.945397 4.837595 48 H 3.527507 5.209669 4.643933 4.451592 4.741952 46 47 48 46 H 0.000000 47 H 1.778069 0.000000 48 H 1.774517 1.774246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2374945 0.0725865 0.0649112 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.1355573135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00987 SCF Done: E(RM062X) = -1794.88048795 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97374 -25.28249 -25.27005 -19.64734 -14.85429 Alpha occ. eigenvalues -- -14.79085 -14.78520 -14.77403 -14.75618 -10.64794 Alpha occ. eigenvalues -- -10.64355 -10.63746 -10.63687 -10.61865 -10.60627 Alpha occ. eigenvalues -- -10.60260 -10.60207 -10.60084 -10.59596 -10.59575 Alpha occ. eigenvalues -- -10.58792 -10.58288 -10.58184 -10.58032 -10.57965 Alpha occ. eigenvalues -- -10.57422 -10.57311 -10.57131 -10.57013 -10.56833 Alpha occ. eigenvalues -- -10.54612 -8.31999 -6.23968 -6.23743 -6.23562 Alpha occ. eigenvalues -- -1.37798 -1.37127 -1.20381 -1.16594 -1.09722 Alpha occ. eigenvalues -- -1.02533 -1.01677 -0.98876 -0.98777 -0.95191 Alpha occ. eigenvalues -- -0.93037 -0.91123 -0.90185 -0.87755 -0.86632 Alpha occ. eigenvalues -- -0.85919 -0.83941 -0.82674 -0.76832 -0.74885 Alpha occ. eigenvalues -- -0.73285 -0.72574 -0.71536 -0.71215 -0.69443 Alpha occ. eigenvalues -- -0.68092 -0.67431 -0.64360 -0.64090 -0.62894 Alpha occ. eigenvalues -- -0.62181 -0.61876 -0.60310 -0.59699 -0.58295 Alpha occ. eigenvalues -- -0.57710 -0.56880 -0.56396 -0.55325 -0.54377 Alpha occ. eigenvalues -- -0.53682 -0.53387 -0.53003 -0.52335 -0.51689 Alpha occ. eigenvalues -- -0.50839 -0.50668 -0.50442 -0.49560 -0.49298 Alpha occ. eigenvalues -- -0.48550 -0.47863 -0.47389 -0.47031 -0.46478 Alpha occ. eigenvalues -- -0.45326 -0.45022 -0.44505 -0.43894 -0.43341 Alpha occ. eigenvalues -- -0.43024 -0.42472 -0.42178 -0.41247 -0.40909 Alpha occ. eigenvalues -- -0.40587 -0.40242 -0.37420 -0.35868 -0.35549 Alpha occ. eigenvalues -- -0.35365 -0.35010 -0.34471 -0.32785 -0.32301 Alpha occ. eigenvalues -- -0.31933 -0.30018 -0.28417 Alpha virt. eigenvalues -- -0.03486 -0.00011 0.00891 0.01695 0.02931 Alpha virt. eigenvalues -- 0.04692 0.05057 0.07469 0.07803 0.09876 Alpha virt. eigenvalues -- 0.11727 0.12594 0.13501 0.14201 0.14665 Alpha virt. eigenvalues -- 0.15573 0.16396 0.16902 0.17261 0.17811 Alpha virt. eigenvalues -- 0.18840 0.19032 0.19638 0.19935 0.20655 Alpha virt. eigenvalues -- 0.20979 0.21164 0.21754 0.22004 0.22264 Alpha virt. eigenvalues -- 0.22624 0.23182 0.23819 0.24398 0.25201 Alpha virt. eigenvalues -- 0.26196 0.26657 0.26939 0.27837 0.28525 Alpha virt. eigenvalues -- 0.28736 0.29669 0.30420 0.30895 0.32277 Alpha virt. eigenvalues -- 0.32632 0.33485 0.34055 0.34385 0.35870 Alpha virt. eigenvalues -- 0.36511 0.36792 0.37994 0.38840 0.40172 Alpha virt. eigenvalues -- 0.40688 0.42596 0.43060 0.43922 0.44551 Alpha virt. eigenvalues -- 0.47791 0.47910 0.48751 0.50479 0.51882 Alpha virt. eigenvalues -- 0.52933 0.53487 0.53997 0.54534 0.55386 Alpha virt. eigenvalues -- 0.55949 0.56819 0.57134 0.57266 0.57870 Alpha virt. eigenvalues -- 0.58277 0.58988 0.59156 0.60107 0.60681 Alpha virt. eigenvalues -- 0.60916 0.61629 0.61917 0.62314 0.62571 Alpha virt. eigenvalues -- 0.62755 0.63153 0.63258 0.63960 0.64228 Alpha virt. eigenvalues -- 0.64596 0.64928 0.65357 0.66254 0.66902 Alpha virt. eigenvalues -- 0.67877 0.68244 0.69480 0.69843 0.70014 Alpha virt. eigenvalues -- 0.70253 0.71047 0.71527 0.72602 0.73425 Alpha virt. eigenvalues -- 0.74308 0.74659 0.75041 0.76162 0.77241 Alpha virt. eigenvalues -- 0.77325 0.78093 0.78568 0.79884 0.81051 Alpha virt. eigenvalues -- 0.81294 0.81921 0.82537 0.82869 0.83358 Alpha virt. eigenvalues -- 0.83663 0.84024 0.84491 0.85109 0.85816 Alpha virt. eigenvalues -- 0.86561 0.86832 0.87155 0.87500 0.88383 Alpha virt. eigenvalues -- 0.88894 0.89054 0.89333 0.89905 0.90641 Alpha virt. eigenvalues -- 0.91327 0.91738 0.92288 0.92702 0.92753 Alpha virt. eigenvalues -- 0.93406 0.94086 0.94625 0.95364 0.95990 Alpha virt. eigenvalues -- 0.96725 0.96961 0.97914 0.98458 0.98730 Alpha virt. eigenvalues -- 0.99532 1.00421 1.00637 1.02148 1.03310 Alpha virt. eigenvalues -- 1.03918 1.04952 1.05695 1.05968 1.06429 Alpha virt. eigenvalues -- 1.07809 1.09587 1.10553 1.12257 1.13830 Alpha virt. eigenvalues -- 1.14651 1.14991 1.15234 1.16376 1.17359 Alpha virt. eigenvalues -- 1.17818 1.19568 1.20040 1.21371 1.21541 Alpha virt. eigenvalues -- 1.23085 1.23817 1.24932 1.25403 1.27056 Alpha virt. eigenvalues -- 1.28163 1.29060 1.29294 1.30719 1.31138 Alpha virt. eigenvalues -- 1.32083 1.33118 1.34313 1.35294 1.36534 Alpha virt. eigenvalues -- 1.37430 1.38056 1.38987 1.40045 1.40870 Alpha virt. eigenvalues -- 1.41540 1.41809 1.42503 1.43203 1.43538 Alpha virt. eigenvalues -- 1.43683 1.44120 1.44841 1.45157 1.46873 Alpha virt. eigenvalues -- 1.47342 1.47721 1.48847 1.49997 1.51204 Alpha virt. eigenvalues -- 1.51405 1.52562 1.54209 1.54773 1.55087 Alpha virt. eigenvalues -- 1.55914 1.56476 1.56900 1.58338 1.59235 Alpha virt. eigenvalues -- 1.59577 1.61625 1.63464 1.63749 1.66066 Alpha virt. eigenvalues -- 1.68197 1.70299 1.71136 1.71830 1.73249 Alpha virt. eigenvalues -- 1.73826 1.77291 1.79515 1.79730 1.79990 Alpha virt. eigenvalues -- 1.80573 1.81680 1.82014 1.83422 1.84211 Alpha virt. eigenvalues -- 1.84421 1.85054 1.86204 1.87216 1.87735 Alpha virt. eigenvalues -- 1.87915 1.89021 1.89480 1.90204 1.90444 Alpha virt. eigenvalues -- 1.91407 1.91769 1.92896 1.94361 1.95163 Alpha virt. eigenvalues -- 1.96354 1.96455 1.97048 1.97756 1.97903 Alpha virt. eigenvalues -- 1.98342 1.98658 1.99537 1.99847 2.00519 Alpha virt. eigenvalues -- 2.00893 2.00926 2.01826 2.02408 2.02967 Alpha virt. eigenvalues -- 2.04717 2.05381 2.05591 2.07005 2.08811 Alpha virt. eigenvalues -- 2.09307 2.09921 2.10688 2.11106 2.11680 Alpha virt. eigenvalues -- 2.13076 2.13741 2.14023 2.15022 2.15390 Alpha virt. eigenvalues -- 2.15753 2.17394 2.18477 2.19179 2.20128 Alpha virt. eigenvalues -- 2.20446 2.21732 2.24065 2.25634 2.26164 Alpha virt. eigenvalues -- 2.26373 2.27296 2.28273 2.29686 2.30267 Alpha virt. eigenvalues -- 2.30790 2.31380 2.31669 2.32477 2.33359 Alpha virt. eigenvalues -- 2.33948 2.35369 2.35529 2.36308 2.36657 Alpha virt. eigenvalues -- 2.37722 2.38239 2.38854 2.39668 2.40378 Alpha virt. eigenvalues -- 2.41890 2.42196 2.43053 2.43507 2.44117 Alpha virt. eigenvalues -- 2.44832 2.45988 2.46905 2.47039 2.48358 Alpha virt. eigenvalues -- 2.49904 2.50954 2.51666 2.51825 2.52524 Alpha virt. eigenvalues -- 2.53148 2.54054 2.54707 2.55312 2.56272 Alpha virt. eigenvalues -- 2.57724 2.58897 2.60024 2.60324 2.60635 Alpha virt. eigenvalues -- 2.61311 2.61853 2.64059 2.64835 2.65243 Alpha virt. eigenvalues -- 2.66206 2.66578 2.67203 2.67513 2.67651 Alpha virt. eigenvalues -- 2.68245 2.70651 2.70975 2.71588 2.72066 Alpha virt. eigenvalues -- 2.73864 2.74979 2.76375 2.77387 2.77864 Alpha virt. eigenvalues -- 2.79016 2.79227 2.81645 2.82956 2.84630 Alpha virt. eigenvalues -- 2.85251 2.85682 2.86353 2.87508 2.89044 Alpha virt. eigenvalues -- 2.90411 2.92190 2.92627 2.94018 2.95922 Alpha virt. eigenvalues -- 2.97359 2.98040 3.02896 3.04284 3.05338 Alpha virt. eigenvalues -- 3.07003 3.07944 3.09292 3.11618 3.14136 Alpha virt. eigenvalues -- 3.16850 3.17460 3.18677 3.19510 3.21288 Alpha virt. eigenvalues -- 3.22160 3.23761 3.26194 3.28527 3.31846 Alpha virt. eigenvalues -- 3.35106 3.35999 3.37418 3.38752 3.44638 Alpha virt. eigenvalues -- 3.45461 3.46707 3.47508 3.49015 3.50497 Alpha virt. eigenvalues -- 3.50639 3.57001 3.58198 3.78019 3.79151 Alpha virt. eigenvalues -- 3.82588 4.00117 4.04965 4.06689 4.07547 Alpha virt. eigenvalues -- 4.11070 4.12914 4.14211 4.16547 4.17019 Alpha virt. eigenvalues -- 4.19719 4.23957 4.26804 4.28062 4.32036 Alpha virt. eigenvalues -- 4.35086 4.39779 4.41625 4.43464 4.45107 Alpha virt. eigenvalues -- 4.46730 4.48480 4.54507 4.64500 4.65224 Alpha virt. eigenvalues -- 4.69803 4.76497 4.87902 4.91466 5.33518 Alpha virt. eigenvalues -- 5.77661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.273631 -0.000077 0.000000 -0.000311 -0.000010 -0.000003 2 F -0.000077 9.110914 0.000000 0.000019 -0.000033 -0.000001 3 F 0.000000 0.000000 9.101171 0.000000 -0.000000 -0.000000 4 O -0.000311 0.000019 0.000000 8.260571 -0.004120 0.002470 5 N -0.000010 -0.000033 -0.000000 -0.004120 6.773952 0.286070 6 N -0.000003 -0.000001 -0.000000 0.002470 0.286070 6.791432 7 N -0.000000 -0.000000 0.000000 -0.000085 -0.084543 -0.071614 8 N -0.087051 -0.000000 0.000000 -0.013713 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 0.000457 -0.127322 0.483363 11 C 0.000000 0.000019 -0.000002 0.001020 0.380515 -0.110467 12 C 0.001434 -0.006941 0.000000 -0.060077 0.239812 -0.054004 13 C 0.001426 0.003279 -0.000031 0.233300 -0.057344 -0.002785 14 C -0.057493 -0.008485 0.000000 -0.054145 0.004281 -0.000009 15 C 0.000208 -0.000058 -0.000000 -0.006258 -0.000104 0.000000 16 C 0.332592 0.000276 -0.000000 -0.008207 0.000081 -0.000042 17 C 0.319631 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080296 0.000000 0.000000 0.000431 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003900 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000228 -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 -0.000198 -0.064183 0.003430 -0.055049 -0.005763 0.000021 27 C 0.000004 0.002697 -0.040260 -0.009323 0.000704 0.000023 28 C 0.000000 -0.000025 0.285442 0.000659 0.000003 0.000002 29 C 0.000000 0.002762 -0.044768 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043894 0.003201 -0.000058 0.000002 0.000001 31 C -0.000029 0.279266 0.000140 0.002891 -0.001216 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005324 -0.047522 33 H -0.000000 -0.000144 -0.000001 0.000036 -0.044481 0.002905 34 H 0.000729 0.000002 -0.000000 0.289662 -0.001006 0.003836 35 H -0.001834 0.014752 -0.000000 0.003365 0.000008 -0.000001 36 H -0.028074 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000022 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000037 -0.000000 0.000000 0.000092 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000978 0.012479 -0.000072 0.000017 42 H -0.000000 -0.000018 -0.001137 0.000000 0.000000 0.000000 43 H 0.000000 -0.000216 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000121 0.013109 -0.000000 0.003206 -0.032756 0.002864 45 H -0.000961 0.000130 -0.000000 -0.002322 -0.035464 0.004782 46 H 0.000176 -0.000005 0.000000 0.011209 -0.000002 -0.000000 47 H 0.002652 -0.000001 0.000000 0.000199 0.000001 -0.000000 48 H -0.000240 0.000039 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087051 -0.000000 -0.000000 0.000000 0.001434 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006941 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000085 -0.013713 -0.000000 0.000457 0.001020 -0.060077 5 N -0.084543 0.000000 0.000000 -0.127322 0.380515 0.239812 6 N -0.071614 -0.000056 -0.000000 0.483363 -0.110467 -0.054004 7 N 6.768746 0.000000 0.000000 0.457514 0.517700 0.005751 8 N 0.000000 6.970138 -0.000000 0.000000 -0.000004 -0.006387 9 N 0.000000 -0.000000 6.712864 -0.000000 -0.000000 0.000000 10 C 0.457514 0.000000 -0.000000 4.700610 -0.126718 0.008543 11 C 0.517700 -0.000004 -0.000000 -0.126718 4.692215 -0.036704 12 C 0.005751 -0.006387 0.000000 0.008543 -0.036704 5.046087 13 C 0.000049 -0.002437 -0.000000 0.000292 -0.005061 0.342378 14 C -0.000001 -0.064115 0.000000 0.000006 0.000160 -0.070990 15 C 0.000000 -0.004742 -0.000000 -0.000000 -0.000001 0.005176 16 C -0.000000 0.419511 0.000000 0.000001 -0.000010 -0.008048 17 C 0.000000 -0.111526 -0.000000 0.000000 0.000000 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H 0.000005 0.000774 0.000128 0.004645 -0.003234 -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 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000002 42 H -0.004444 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510582 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.519746 -0.018150 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018150 0.520028 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000009 0.548054 -0.026120 -0.025160 47 H -0.000000 -0.000001 -0.000002 -0.026120 0.552916 -0.025090 48 H -0.000001 -0.000006 -0.000002 -0.025160 -0.025090 0.552037 Mulliken charges: 1 1 S 0.319772 2 F -0.303167 3 F -0.306191 4 O -0.608368 5 N -0.296537 6 N -0.291263 7 N -0.523949 8 N -0.524346 9 N -0.513202 10 C 0.191781 11 C 0.280073 12 C -0.097751 13 C 0.264853 14 C -0.146871 15 C -0.341702 16 C 0.059767 17 C -0.383335 18 C 0.249589 19 C 0.260392 20 C 0.068788 21 C -0.152167 22 C -0.111214 23 C 0.042879 24 C -0.107863 25 C -0.142629 26 C -0.039525 27 C -0.175094 28 C 0.346727 29 C -0.177637 30 C -0.169327 31 C 0.307285 32 H 0.161834 33 H 0.181347 34 H 0.359891 35 H 0.154421 36 H 0.203976 37 H 0.156689 38 H 0.172617 39 H 0.172218 40 H 0.163696 41 H 0.177942 42 H 0.170238 43 H 0.172548 44 H 0.175864 45 H 0.172232 46 H 0.144521 47 H 0.140127 48 H 0.140072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.319772 2 F -0.303167 3 F -0.306191 4 O -0.248477 5 N -0.296537 6 N -0.291263 7 N -0.523949 8 N -0.524346 9 N -0.513202 10 C 0.353615 11 C 0.461420 12 C 0.250345 13 C 0.264853 14 C 0.007550 15 C 0.083018 16 C 0.059767 17 C -0.179359 18 C 0.249589 19 C 0.260392 20 C 0.068788 21 C 0.004522 22 C 0.061403 23 C 0.042879 24 C 0.064355 25 C 0.021067 26 C -0.039525 27 C 0.002848 28 C 0.346727 29 C -0.007399 30 C 0.003220 31 C 0.307285 Electronic spatial extent (au): = 99874.2867 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5416 Y= 0.8876 Z= -2.9897 Tot= 10.9933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4539 YY= -188.1551 ZZ= -229.6838 XY= -87.2029 XZ= -79.4769 YZ= -6.3153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9770 YY= 17.2759 ZZ= -24.2529 XY= -87.2029 XZ= -79.4769 YZ= -6.3153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.9324 YYY= -4945.4756 ZZZ= -3856.3269 XYY= -912.9464 XXY= -1663.4150 XXZ= -1186.8284 XZZ= -903.8320 YZZ= -1553.3128 YYZ= -1178.3172 XYZ= -496.6703 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4037.2985 YYYY= -90802.0980 ZZZZ= -58353.0729 XXXY= -2106.5332 XXXZ= -2653.2688 YYYX= -10768.5174 YYYZ= -26557.8814 ZZZX= -11483.4329 ZZZY= -23799.2463 XXYY= -15993.1014 XXZZ= -10615.2500 YYZZ= -21528.1565 XXYZ= -8321.3337 YYXZ= -4429.6693 ZZXY= -4909.9117 N-N= 3.128135557314D+03 E-N=-1.045635881669D+04 KE= 1.782470879447D+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 0.000917494 -0.000485118 0.000466537 2 9 0.001279663 -0.000398010 -0.000596921 3 9 0.002888995 -0.000754332 -0.001581672 4 8 0.003135722 0.000071235 0.000716919 5 7 0.001397160 0.001897443 -0.001984019 6 7 0.000575950 0.001420280 -0.001204678 7 7 0.002726217 0.000001308 0.001126536 8 7 0.001992412 0.000024628 -0.000488598 9 7 0.000987501 -0.000509825 0.000851699 10 6 0.002699163 0.000048133 0.001564303 11 6 -0.005290299 -0.002470545 -0.000061605 12 6 -0.002764523 -0.000938765 -0.000063529 13 6 -0.002022815 0.000571717 -0.000840744 14 6 -0.000037618 0.000420145 0.000130851 15 6 0.000161894 0.000208041 -0.000146810 16 6 -0.001765479 0.000455459 0.000269858 17 6 -0.000169517 -0.000047547 -0.000079633 18 6 -0.000383462 0.000299255 -0.000194635 19 6 -0.001371166 0.000765057 -0.001331153 20 6 -0.000316526 0.000024223 -0.000295479 21 6 -0.000855602 0.000559599 0.000808755 22 6 -0.000084978 -0.000114409 0.001481816 23 6 -0.000433211 0.000241828 -0.000343615 24 6 0.001623403 -0.000596612 -0.000633474 25 6 0.000451760 -0.000075173 -0.000357753 26 6 -0.000195795 0.000184971 0.000507146 27 6 0.000606139 0.000193462 -0.000384805 28 6 -0.003442354 0.000800113 0.002125119 29 6 0.000473251 -0.000095629 -0.000349607 30 6 -0.000208026 0.000063043 -0.000035245 31 6 -0.000892919 0.000270260 0.000421389 32 1 0.000378009 0.000015822 0.000227324 33 1 -0.000285922 0.000027158 0.000327596 34 1 -0.001399041 -0.001348569 0.000521899 35 1 0.000322558 -0.000338364 0.000135624 36 1 -0.000430715 0.000176136 0.000115877 37 1 0.000190951 -0.000334900 0.000185676 38 1 -0.000521600 0.000212865 -0.000114582 39 1 -0.000109105 0.000032634 -0.000454403 40 1 0.000380603 -0.000275685 0.000098006 41 1 -0.000051639 -0.000199236 -0.000466259 42 1 -0.000368272 0.000160410 -0.000061870 43 1 0.000204744 0.000021303 -0.000222316 44 1 0.000481820 -0.000231028 0.000484115 45 1 -0.000427610 0.000168655 -0.000275415 46 1 -0.000031030 -0.000388568 0.000054822 47 1 0.000187881 0.000310851 0.000018287 48 1 -0.000204065 -0.000043717 -0.000071334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290299 RMS 0.001034651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480662 RMS 0.000651314 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00309 0.00448 0.00682 Eigenvalues --- 0.01096 0.01106 0.01246 0.01458 0.01574 Eigenvalues --- 0.01574 0.01675 0.01694 0.01707 0.01793 Eigenvalues --- 0.02018 0.02098 0.02106 0.02152 0.02157 Eigenvalues --- 0.02176 0.02186 0.02186 0.02203 0.02209 Eigenvalues --- 0.02212 0.02216 0.02224 0.02235 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02278 0.02368 Eigenvalues --- 0.02460 0.02523 0.02557 0.04070 0.04360 Eigenvalues --- 0.04658 0.04962 0.05397 0.05593 0.05682 Eigenvalues --- 0.05781 0.05906 0.07389 0.09375 0.12719 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16330 Eigenvalues --- 0.16524 0.17289 0.17774 0.22000 0.22013 Eigenvalues --- 0.22381 0.22971 0.23132 0.23501 0.23683 Eigenvalues --- 0.23963 0.24000 0.24600 0.24900 0.24977 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.26785 0.27596 0.29009 Eigenvalues --- 0.29980 0.31006 0.31719 0.33061 0.34384 Eigenvalues --- 0.34531 0.34538 0.34576 0.34593 0.34637 Eigenvalues --- 0.35235 0.35382 0.35489 0.35494 0.35529 Eigenvalues --- 0.35549 0.35601 0.35707 0.35782 0.35973 Eigenvalues --- 0.36052 0.38903 0.39735 0.41921 0.42520 Eigenvalues --- 0.42913 0.43223 0.45405 0.45751 0.45776 Eigenvalues --- 0.46728 0.46836 0.46889 0.47031 0.47222 Eigenvalues --- 0.47798 0.47976 0.48135 0.49444 0.52151 Eigenvalues --- 0.53036 0.53884 0.54242 0.57423 0.58775 Eigenvalues --- 0.62202 0.64416 1.29606 RFO step: Lambda=-6.58611994D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05177854 RMS(Int)= 0.00060408 Iteration 2 RMS(Cart)= 0.00101172 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00051 0.00000 -0.00163 -0.00163 3.28274 R2 3.24715 -0.00070 0.00000 -0.00221 -0.00221 3.24493 R3 2.56137 -0.00145 0.00000 -0.00269 -0.00269 2.55868 R4 2.53040 0.00336 0.00000 0.00585 0.00585 2.53625 R5 2.64808 0.00233 0.00000 0.00512 0.00512 2.65320 R6 1.83620 0.00105 0.00000 0.00197 0.00197 1.83817 R7 2.54677 0.00159 0.00000 0.00255 0.00255 2.54932 R8 2.54838 -0.00272 0.00000 -0.00511 -0.00511 2.54326 R9 2.73072 0.00239 0.00000 0.00614 0.00614 2.73686 R10 2.49255 0.00030 0.00000 0.00052 0.00052 2.49307 R11 2.56889 0.00018 0.00000 0.00067 0.00067 2.56956 R12 2.48717 0.00448 0.00000 0.00727 0.00726 2.49443 R13 2.45624 0.00084 0.00000 0.00130 0.00130 2.45753 R14 2.60958 0.00043 0.00000 0.00096 0.00096 2.61054 R15 2.18690 0.00140 0.00000 0.00108 0.00108 2.18798 R16 2.04124 0.00044 0.00000 0.00123 0.00123 2.04247 R17 2.04424 -0.00006 0.00000 -0.00017 -0.00017 2.04407 R18 2.93031 0.00001 0.00000 0.00005 0.00005 2.93035 R19 2.06368 -0.00062 0.00000 -0.00179 -0.00179 2.06189 R20 2.06341 -0.00027 0.00000 -0.00078 -0.00078 2.06263 R21 2.94875 -0.00068 0.00000 -0.00255 -0.00255 2.94621 R22 2.88004 0.00071 0.00000 0.00235 0.00235 2.88239 R23 2.89983 0.00001 0.00000 0.00002 0.00002 2.89986 R24 2.84662 -0.00012 0.00000 -0.00037 -0.00037 2.84625 R25 2.06687 -0.00047 0.00000 -0.00138 -0.00138 2.06549 R26 2.06269 0.00019 0.00000 0.00054 0.00054 2.06323 R27 2.06442 -0.00032 0.00000 -0.00094 -0.00094 2.06349 R28 2.06431 0.00005 0.00000 0.00015 0.00015 2.06446 R29 2.58263 0.00030 0.00000 0.00057 0.00057 2.58320 R30 2.04001 0.00028 0.00000 0.00079 0.00079 2.04079 R31 2.78595 -0.00008 0.00000 -0.00023 -0.00023 2.78571 R32 2.71915 -0.00066 0.00000 -0.00166 -0.00166 2.71749 R33 2.64534 0.00108 0.00000 0.00237 0.00237 2.64771 R34 2.64421 0.00124 0.00000 0.00270 0.00270 2.64691 R35 2.61858 -0.00007 0.00000 -0.00013 -0.00013 2.61845 R36 2.05058 -0.00022 0.00000 -0.00063 -0.00063 2.04996 R37 2.64404 0.00099 0.00000 0.00217 0.00217 2.64622 R38 2.04880 -0.00002 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00080 0.00000 0.00173 0.00173 2.64409 R40 2.62084 -0.00023 0.00000 -0.00049 -0.00049 2.62035 R41 2.04888 0.00005 0.00000 0.00014 0.00014 2.04903 R42 2.04824 -0.00004 0.00000 -0.00010 -0.00010 2.04814 R43 2.63417 0.00062 0.00000 0.00135 0.00135 2.63551 R44 2.63547 0.00009 0.00000 0.00023 0.00023 2.63570 R45 2.62089 -0.00017 0.00000 -0.00038 -0.00038 2.62052 R46 2.04543 -0.00010 0.00000 -0.00028 -0.00028 2.04514 R47 2.61927 -0.00009 0.00000 -0.00022 -0.00022 2.61905 R48 2.62887 -0.00015 0.00000 -0.00034 -0.00035 2.62853 R49 2.04710 0.00008 0.00000 0.00021 0.00021 2.04732 R50 2.61612 0.00033 0.00000 0.00071 0.00071 2.61683 R51 2.04792 -0.00006 0.00000 -0.00018 -0.00018 2.04774 A1 1.56061 0.00031 0.00000 0.00080 0.00080 1.56141 A2 1.87819 -0.00126 0.00000 -0.00786 -0.00786 1.87034 A3 1.91363 -0.00041 0.00000 -0.00238 -0.00239 1.91125 A4 2.10013 0.00160 0.00000 0.00689 0.00689 2.10702 A5 2.26594 -0.00118 0.00000 -0.00425 -0.00425 2.26169 A6 1.78702 0.00218 0.00000 0.00806 0.00806 1.79509 A7 1.78578 0.00092 0.00000 0.00547 0.00547 1.79125 A8 1.95630 -0.00090 0.00000 -0.00316 -0.00315 1.95314 A9 2.01069 -0.00226 0.00000 -0.00934 -0.00933 2.00136 A10 2.12276 0.00111 0.00000 0.00457 0.00457 2.12733 A11 2.14972 0.00114 0.00000 0.00477 0.00477 2.15448 A12 1.92757 -0.00043 0.00000 -0.00176 -0.00177 1.92581 A13 2.14218 -0.00008 0.00000 -0.00096 -0.00096 2.14122 A14 2.21343 0.00051 0.00000 0.00270 0.00270 2.21614 A15 1.94354 -0.00065 0.00000 -0.00249 -0.00250 1.94105 A16 1.91151 -0.00022 0.00000 -0.00403 -0.00403 1.90748 A17 1.85349 0.00065 0.00000 0.00647 0.00648 1.85997 A18 1.92741 0.00053 0.00000 0.00213 0.00212 1.92953 A19 1.92005 -0.00001 0.00000 0.00096 0.00096 1.92101 A20 1.90620 -0.00031 0.00000 -0.00298 -0.00298 1.90322 A21 1.91853 0.00004 0.00000 -0.00270 -0.00274 1.91580 A22 1.92935 -0.00046 0.00000 -0.00554 -0.00558 1.92378 A23 1.86258 0.00040 0.00000 0.00682 0.00683 1.86941 A24 1.92410 -0.00032 0.00000 -0.00483 -0.00485 1.91925 A25 1.90200 -0.00011 0.00000 0.00142 0.00143 1.90343 A26 1.92619 0.00049 0.00000 0.00528 0.00529 1.93148 A27 1.93463 0.00047 0.00000 0.00152 0.00151 1.93614 A28 1.92944 -0.00116 0.00000 -0.00866 -0.00866 1.92078 A29 1.88784 0.00033 0.00000 0.00369 0.00369 1.89153 A30 1.91100 0.00049 0.00000 0.00138 0.00137 1.91237 A31 1.91178 -0.00039 0.00000 -0.00017 -0.00017 1.91161 A32 1.88838 0.00026 0.00000 0.00233 0.00234 1.89072 A33 1.91253 0.00041 0.00000 0.00327 0.00326 1.91580 A34 1.92825 -0.00038 0.00000 -0.00342 -0.00342 1.92483 A35 1.92766 0.00010 0.00000 0.00093 0.00092 1.92858 A36 1.90251 -0.00009 0.00000 -0.00124 -0.00124 1.90127 A37 1.89699 -0.00002 0.00000 0.00197 0.00196 1.89895 A38 1.89539 -0.00001 0.00000 -0.00148 -0.00149 1.89391 A39 1.98712 0.00032 0.00000 0.00143 0.00142 1.98854 A40 2.12727 0.00088 0.00000 0.00351 0.00349 2.13077 A41 2.16861 -0.00120 0.00000 -0.00476 -0.00478 2.16383 A42 1.92652 -0.00020 0.00000 -0.00109 -0.00110 1.92542 A43 2.11383 -0.00028 0.00000 -0.00176 -0.00176 2.11207 A44 2.24248 0.00048 0.00000 0.00296 0.00295 2.24543 A45 1.99416 0.00047 0.00000 0.00203 0.00203 1.99619 A46 2.08438 -0.00019 0.00000 -0.00081 -0.00081 2.08357 A47 2.20452 -0.00028 0.00000 -0.00119 -0.00119 2.20334 A48 2.11273 -0.00036 0.00000 -0.00149 -0.00149 2.11124 A49 2.09032 -0.00010 0.00000 -0.00048 -0.00048 2.08983 A50 2.08013 0.00046 0.00000 0.00198 0.00198 2.08211 A51 2.10617 -0.00032 0.00000 -0.00123 -0.00124 2.10493 A52 2.09520 0.00048 0.00000 0.00264 0.00264 2.09784 A53 2.08160 -0.00016 0.00000 -0.00134 -0.00134 2.08026 A54 2.08888 -0.00053 0.00000 -0.00223 -0.00223 2.08665 A55 2.10596 -0.00032 0.00000 -0.00253 -0.00253 2.10343 A56 2.08829 0.00085 0.00000 0.00477 0.00477 2.09306 A57 2.09159 -0.00041 0.00000 -0.00171 -0.00171 2.08988 A58 2.09516 -0.00075 0.00000 -0.00307 -0.00307 2.09209 A59 2.09642 0.00117 0.00000 0.00479 0.00479 2.10121 A60 2.09064 -0.00081 0.00000 -0.00357 -0.00357 2.08707 A61 2.08812 0.00088 0.00000 0.00473 0.00473 2.09284 A62 2.10442 -0.00007 0.00000 -0.00116 -0.00116 2.10326 A63 2.10404 0.00004 0.00000 0.00029 0.00029 2.10433 A64 2.07975 0.00046 0.00000 0.00285 0.00285 2.08260 A65 2.09937 -0.00050 0.00000 -0.00315 -0.00315 2.09623 A66 2.10405 0.00076 0.00000 0.00301 0.00300 2.10705 A67 2.13002 -0.00015 0.00000 -0.00063 -0.00064 2.12939 A68 2.04840 -0.00060 0.00000 -0.00223 -0.00223 2.04617 A69 2.08858 0.00004 0.00000 0.00020 0.00020 2.08878 A70 2.09148 0.00035 0.00000 0.00221 0.00220 2.09368 A71 2.10304 -0.00038 0.00000 -0.00233 -0.00234 2.10070 A72 2.07210 -0.00061 0.00000 -0.00239 -0.00239 2.06972 A73 2.07311 0.00014 0.00000 0.00058 0.00058 2.07370 A74 2.13796 0.00047 0.00000 0.00180 0.00180 2.13977 A75 2.06519 -0.00033 0.00000 -0.00157 -0.00157 2.06362 A76 2.09184 0.00057 0.00000 0.00330 0.00330 2.09514 A77 2.12615 -0.00024 0.00000 -0.00173 -0.00173 2.12442 A78 2.07831 0.00002 0.00000 0.00012 0.00012 2.07842 A79 2.12669 -0.00031 0.00000 -0.00193 -0.00193 2.12476 A80 2.07819 0.00029 0.00000 0.00182 0.00182 2.08001 A81 2.08081 -0.00048 0.00000 -0.00197 -0.00197 2.07883 A82 2.05438 0.00008 0.00000 0.00027 0.00027 2.05465 A83 2.14793 0.00039 0.00000 0.00168 0.00168 2.14961 A84 3.13963 0.00010 0.00000 0.00602 0.00602 3.14565 A85 3.14433 -0.00011 0.00000 -0.00686 -0.00686 3.13747 D1 -0.00163 -0.00001 0.00000 -0.00174 -0.00174 -0.00337 D2 3.12019 0.00010 0.00000 0.00763 0.00765 3.12785 D3 0.00778 0.00001 0.00000 0.00091 0.00091 0.00870 D4 -3.10728 -0.00008 0.00000 -0.00298 -0.00297 -3.11025 D5 1.10569 0.00065 0.00000 0.04766 0.04767 1.15336 D6 -1.02236 0.00134 0.00000 0.05918 0.05917 -0.96319 D7 -3.11739 0.00077 0.00000 0.05180 0.05180 -3.06558 D8 0.01017 -0.00004 0.00000 -0.00256 -0.00257 0.00760 D9 3.07070 -0.00007 0.00000 0.00020 0.00020 3.07090 D10 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D47 -1.02916 0.00008 0.00000 -0.01581 -0.01581 -1.04497 D48 -0.04061 0.00007 0.00000 0.02571 0.02572 -0.01489 D49 -3.14056 0.00002 0.00000 0.02167 0.02168 -3.11888 D50 2.03032 0.00027 0.00000 0.02706 0.02706 2.05738 D51 -1.06963 0.00022 0.00000 0.02302 0.02302 -1.04661 D52 -2.13768 0.00011 0.00000 0.02531 0.02530 -2.11238 D53 1.04556 0.00006 0.00000 0.02127 0.02126 1.06681 D54 1.00714 -0.00027 0.00000 0.00356 0.00356 1.01070 D55 3.10364 -0.00036 0.00000 0.00196 0.00195 3.10559 D56 -1.08216 -0.00056 0.00000 -0.00151 -0.00151 -1.08368 D57 -1.12605 0.00055 0.00000 0.01252 0.01252 -1.11353 D58 0.97045 0.00045 0.00000 0.01091 0.01091 0.98137 D59 3.06784 0.00026 0.00000 0.00745 0.00745 3.07528 D60 3.08899 0.00018 0.00000 0.00896 0.00896 3.09795 D61 -1.09770 0.00008 0.00000 0.00735 0.00735 -1.09034 D62 0.99969 -0.00012 0.00000 0.00389 0.00388 1.00357 D63 2.36727 0.00000 0.00000 0.01731 0.01731 2.38457 D64 -0.79620 0.00014 0.00000 0.02775 0.02775 -0.76845 D65 -1.77963 0.00015 0.00000 0.01444 0.01444 -1.76519 D66 1.34009 0.00029 0.00000 0.02488 0.02488 1.36497 D67 0.30300 0.00011 0.00000 0.01641 0.01641 0.31941 D68 -2.86047 0.00025 0.00000 0.02685 0.02685 -2.83362 D69 -0.01238 -0.00001 0.00000 -0.00001 -0.00001 -0.01239 D70 -3.13746 -0.00004 0.00000 -0.00236 -0.00237 -3.13982 D71 3.10020 0.00008 0.00000 0.00414 0.00415 3.10435 D72 -0.02487 0.00004 0.00000 0.00179 0.00179 -0.02308 D73 2.84636 0.00001 0.00000 0.00181 0.00181 2.84817 D74 -0.29833 0.00003 0.00000 0.00302 0.00302 -0.29530 D75 -0.31252 0.00005 0.00000 0.00429 0.00429 -0.30823 D76 2.82598 0.00007 0.00000 0.00551 0.00550 2.83148 D77 3.12487 0.00004 0.00000 0.00187 0.00187 3.12674 D78 -0.03929 0.00011 0.00000 0.00539 0.00539 -0.03390 D79 -0.01365 0.00002 0.00000 0.00067 0.00067 -0.01298 D80 3.10537 0.00009 0.00000 0.00418 0.00419 3.10956 D81 -3.12819 -0.00004 0.00000 -0.00217 -0.00217 -3.13035 D82 0.00702 -0.00007 0.00000 -0.00320 -0.00320 0.00381 D83 0.01037 -0.00002 0.00000 -0.00098 -0.00098 0.00939 D84 -3.13761 -0.00005 0.00000 -0.00202 -0.00202 -3.13962 D85 0.00699 0.00001 0.00000 0.00040 0.00040 0.00739 D86 3.13807 0.00003 0.00000 0.00145 0.00145 3.13952 D87 -3.11220 -0.00008 0.00000 -0.00314 -0.00314 -3.11534 D88 0.01887 -0.00005 0.00000 -0.00208 -0.00208 0.01679 D89 3.14101 -0.00002 0.00000 -0.00101 -0.00101 3.13999 D90 0.00305 -0.00003 0.00000 -0.00118 -0.00118 0.00187 D91 0.00982 -0.00004 0.00000 -0.00201 -0.00201 0.00781 D92 -3.12813 -0.00005 0.00000 -0.00218 -0.00218 -3.13031 D93 3.13897 0.00001 0.00000 0.00070 0.00070 3.13967 D94 -0.00047 0.00005 0.00000 0.00216 0.00216 0.00169 D95 -0.00627 0.00002 0.00000 0.00087 0.00087 -0.00540 D96 3.13748 0.00005 0.00000 0.00233 0.00233 3.13981 D97 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00030 D98 -3.13565 0.00003 0.00000 0.00124 0.00124 -3.13441 D99 3.13889 -0.00003 0.00000 -0.00125 -0.00124 3.13765 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00006 0.00000 -0.00336 -0.00336 -3.10711 D102 0.02393 0.00011 0.00000 0.00383 0.00384 0.02776 D103 -0.00189 0.00000 0.00000 0.00052 0.00052 -0.00137 D104 3.12577 0.00016 0.00000 0.00772 0.00772 3.13350 D105 -0.02753 0.00010 0.00000 0.00465 0.00464 -0.02289 D106 3.10060 0.00007 0.00000 0.00333 0.00333 3.10393 D107 -3.12874 0.00002 0.00000 0.00061 0.00061 -3.12813 D108 -0.00061 -0.00001 0.00000 -0.00070 -0.00070 -0.00131 D109 -3.14080 -0.00003 0.00000 -0.00124 -0.00124 3.14114 D110 0.00323 0.00000 0.00000 -0.00011 -0.00011 0.00313 D111 0.01481 -0.00019 0.00000 -0.00852 -0.00851 0.00630 D112 -3.12434 -0.00016 0.00000 -0.00738 -0.00737 -3.13172 D113 -3.14109 0.00003 0.00000 0.00098 0.00098 -3.14011 D114 -0.00174 0.00004 0.00000 0.00183 0.00183 0.00009 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00001 0.00000 0.00068 0.00069 3.13810 D117 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00059 D118 3.14034 -0.00002 0.00000 -0.00054 -0.00054 3.13979 D119 -3.13990 -0.00002 0.00000 -0.00087 -0.00087 -3.14077 D120 0.00103 -0.00003 0.00000 -0.00141 -0.00141 -0.00038 D121 3.13020 -0.00002 0.00000 -0.00087 -0.00087 3.12933 D122 0.00188 0.00001 0.00000 0.00044 0.00044 0.00232 D123 -0.01075 -0.00001 0.00000 -0.00034 -0.00034 -0.01109 D124 -3.13907 0.00002 0.00000 0.00097 0.00097 -3.13810 Item Value Threshold Converged? Maximum Force 0.004481 0.000002 NO RMS Force 0.000651 0.000001 NO Maximum Displacement 0.233325 0.000006 NO RMS Displacement 0.051892 0.000004 NO Predicted change in Energy=-3.461752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988216 7.877643 6.638076 2 9 0 -1.992248 10.847683 2.914626 3 9 0 2.341746 9.534617 -0.055594 4 8 0 1.076462 8.369447 4.431742 5 7 0 1.129892 11.129140 5.068840 6 7 0 2.175005 10.847386 5.873992 7 7 0 2.724941 12.477173 4.415146 8 7 0 -0.489048 7.356799 6.480486 9 7 0 3.749205 4.324203 12.048301 10 6 0 3.105753 11.680148 5.448904 11 6 0 1.478571 12.098122 4.202367 12 6 0 -0.094603 10.359949 5.149363 13 6 0 -0.062444 9.150696 4.179173 14 6 0 -1.353253 8.293890 4.353475 15 6 0 -1.333556 7.076587 3.419350 16 6 0 -1.477535 7.831942 5.781660 17 6 0 -2.210289 7.205561 8.013474 18 6 0 -0.883512 7.001023 7.755709 19 6 0 2.963979 4.777551 11.328261 20 6 0 0.109002 6.438339 8.689184 21 6 0 -0.142972 6.390374 10.066614 22 6 0 0.787879 5.843865 10.935410 23 6 0 1.994255 5.343799 10.429959 24 6 0 2.262531 5.395885 9.057718 25 6 0 1.322280 5.941064 8.196644 26 6 0 0.053826 9.663769 2.747476 27 6 0 1.162323 9.344134 1.963814 28 6 0 1.265539 9.855941 0.679139 29 6 0 0.304267 10.688028 0.127394 30 6 0 -0.805243 11.014719 0.900064 31 6 0 -0.908188 10.500197 2.181566 32 1 0 4.086851 11.718739 5.900731 33 1 0 0.798453 12.487371 3.456748 34 1 0 0.969890 7.985063 5.318910 35 1 0 -2.217268 8.920748 4.118529 36 1 0 -2.765032 6.982043 8.912680 37 1 0 -1.064867 6.798323 10.467184 38 1 0 0.592294 5.809204 12.001200 39 1 0 3.199895 5.007901 8.674936 40 1 0 1.518444 5.979620 7.131412 41 1 0 1.939305 8.704545 2.361906 42 1 0 0.428504 11.067064 -0.879898 43 1 0 -1.589905 11.661708 0.525978 44 1 0 -0.943016 11.008402 4.925279 45 1 0 -0.175645 10.010851 6.180349 46 1 0 -0.447813 6.470840 3.620822 47 1 0 -2.224349 6.464772 3.575961 48 1 0 -1.311452 7.396144 2.374899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865919 0.000000 3 F 8.715462 5.415704 0.000000 4 O 4.650956 4.226141 4.805699 0.000000 5 N 5.476637 3.803632 5.501901 2.832782 0.000000 6 N 6.005168 5.111149 6.075455 3.070352 1.349042 7 N 7.664024 5.211397 5.365909 4.426191 2.188307 8 N 2.557724 5.211644 7.448263 2.770132 4.340998 9 N 9.342929 12.607303 13.252684 9.028817 10.093604 10 C 7.280772 5.753710 5.957055 4.014147 2.086165 11 C 6.610394 3.907487 5.044487 3.757302 1.345838 12 C 4.092811 2.972034 5.805906 2.418361 1.448285 13 C 4.028277 2.864085 4.884749 1.404011 2.475361 14 C 2.840031 3.000076 5.884921 2.432149 3.836195 15 C 3.706723 3.861319 5.623610 2.916267 5.021213 16 C 1.737152 4.192792 7.180497 2.938382 4.263602 17 C 1.717144 6.269836 9.552768 4.998616 5.934825 18 C 2.539162 6.281893 8.822576 4.094245 5.321129 19 C 8.187614 11.497823 12.353501 8.001650 9.104224 20 C 3.983893 7.563272 9.541657 4.773989 6.012713 21 C 4.697048 8.627767 10.886652 6.095534 7.003844 22 C 6.071427 9.853947 11.697791 6.982803 7.903654 23 C 6.754536 10.132383 11.297368 6.780524 7.934664 24 C 6.291592 9.250017 10.009387 5.625699 7.075608 25 C 4.975926 7.934778 9.058275 4.486865 6.061047 26 C 5.251765 2.369812 3.620560 2.357500 2.948553 27 C 6.420771 3.621605 2.346344 2.654817 3.581688 28 C 7.583998 4.073589 1.342126 4.040723 4.572626 29 C 7.818420 3.614987 2.348438 4.949698 5.029326 30 C 6.894303 2.344215 3.606594 4.796981 4.597449 31 C 5.573580 1.353997 4.061933 3.679975 3.589664 32 H 8.084199 6.828690 6.579786 4.736890 3.127823 33 H 6.760866 3.281841 4.841183 4.240896 2.133890 34 H 4.173528 4.769637 5.759201 0.972716 3.158062 35 H 2.833822 2.283220 6.211662 3.354205 4.121113 36 H 2.454737 7.177536 10.631310 6.063066 6.866146 37 H 4.418853 8.619656 11.393909 6.593958 7.260514 38 H 6.772118 10.706631 12.739920 8.005370 8.754904 39 H 7.118774 9.707862 9.871663 5.814952 7.399893 40 H 4.914860 7.335140 8.060328 3.632471 5.560821 41 H 6.576462 4.511723 2.587525 2.267379 3.723077 42 H 8.852475 4.506282 2.586188 5.992538 5.990266 43 H 7.323398 2.555417 4.507840 5.762246 5.321515 44 H 4.113171 2.273640 6.145795 3.359457 2.081379 45 H 3.559586 3.829527 6.741738 2.705477 2.047059 46 H 4.187668 4.694756 5.539350 2.566265 5.126955 47 H 3.457781 4.438597 6.592523 3.905829 5.935988 48 H 4.606307 3.559200 4.881211 3.298493 5.210829 6 7 8 9 10 6 N 0.000000 7 N 2.255409 0.000000 8 N 4.432743 6.388551 0.000000 9 N 9.118778 11.215396 7.626270 0.000000 10 C 1.319274 1.359752 5.716476 9.903333 0.000000 11 C 2.200839 1.319997 5.616181 11.276005 2.091956 12 C 2.431831 3.601603 3.308532 9.939841 3.474900 13 C 3.279839 4.346337 2.948915 9.987337 4.248272 14 C 4.613124 5.842544 2.479752 10.050067 5.705211 15 C 5.705628 6.828568 3.187831 10.385995 6.709645 16 C 4.737349 6.411422 1.300471 8.882220 5.993826 17 C 6.088601 8.068107 2.309891 7.752266 7.406703 18 C 5.262119 7.359927 1.381439 6.859576 6.567328 19 C 8.198440 10.350482 6.486666 1.157827 9.068228 20 C 5.624354 7.847168 2.465680 5.385566 6.852480 21 C 6.543397 8.787101 3.730156 4.831686 7.736871 22 C 7.251019 9.500886 4.875024 3.509609 8.338853 23 C 7.146956 9.359322 5.081073 2.595854 8.136071 24 C 6.313686 8.480091 4.249529 3.507463 7.295650 25 C 5.494892 7.680358 2.868869 4.831094 6.608171 26 C 3.959224 4.222703 4.421786 11.343375 4.547281 27 C 4.309848 4.273960 5.203542 11.558051 4.623823 28 C 5.366246 4.791498 6.555907 12.885130 5.428147 29 C 6.045531 5.238847 7.217216 13.945390 6.095170 30 C 5.800849 5.191991 6.679931 13.776401 6.035780 31 C 4.822927 4.700737 5.342035 12.537411 5.308437 32 H 2.101221 2.153367 6.348346 9.622151 1.080828 33 H 3.229167 2.151740 6.092899 12.213069 3.153401 34 H 3.154887 4.906735 1.967860 8.149307 4.269949 35 H 5.107411 6.096029 3.318361 10.936559 6.141559 36 H 6.969825 8.975749 3.352031 7.702696 8.278651 37 H 6.927416 9.123549 4.066598 5.638838 8.149197 38 H 8.088938 10.322704 5.834606 3.489060 9.149756 39 H 6.557078 8.611703 4.892978 3.485509 7.411816 40 H 5.070239 7.145064 2.519990 5.647345 6.151943 41 H 4.120931 4.366433 4.967496 10.783756 4.443464 42 H 6.979510 5.941340 8.293565 14.954316 6.899078 43 H 6.590821 5.865876 7.429690 14.666595 6.803290 44 H 3.263134 3.983897 3.994867 10.836647 4.137386 45 H 2.513802 4.196675 2.689293 9.065058 3.753550 46 H 5.577643 6.839105 2.994045 9.656367 6.565562 47 H 6.621372 7.832539 3.499035 10.585175 7.688826 48 H 6.025787 6.802348 4.187332 11.341155 6.878510 11 12 13 14 15 11 C 0.000000 12 C 2.528423 0.000000 13 C 3.326046 1.550675 0.000000 14 C 4.744917 2.546808 1.559065 0.000000 15 C 5.808355 3.912597 2.548526 1.534538 0.000000 16 C 5.425221 2.950105 2.511884 1.506173 2.484311 17 C 7.215911 4.757039 4.806106 3.913383 4.678811 18 C 6.647262 4.324096 4.252865 3.669791 4.360306 19 C 10.323544 8.871125 8.910280 8.924728 9.290062 20 C 7.351217 5.286853 5.265594 4.937574 5.500863 21 C 8.342493 6.319749 6.502910 6.142322 6.787820 22 C 9.215565 7.392707 7.570001 7.342271 7.906406 23 C 9.201615 7.576925 7.602290 7.538734 7.951448 24 C 8.313182 6.743385 6.580602 6.603199 6.895491 25 C 7.340847 5.551578 5.325342 5.240631 5.582599 26 C 3.173749 2.505147 1.525293 2.536862 3.011603 27 C 3.563086 3.572040 2.538757 3.625136 3.672842 28 C 4.181613 4.699672 3.809350 4.774810 4.689228 29 C 4.469089 5.048455 4.349112 5.132155 5.153827 30 C 4.158699 4.357784 3.844332 4.430493 4.704764 31 C 3.511925 3.080488 2.554773 3.127788 3.665263 32 H 3.135522 4.460429 5.174482 6.611983 7.555637 33 H 1.081677 2.861542 3.520858 4.797836 5.815793 34 H 4.292165 2.608060 1.929615 2.534646 3.120820 35 H 4.874624 2.763987 2.167907 1.093011 2.161187 36 H 8.146747 5.718741 5.866271 4.949790 5.677565 37 H 8.590976 6.473470 6.788048 6.300582 7.058441 38 H 10.057722 8.254016 8.531023 8.273241 8.886130 39 H 8.557924 7.206095 6.929466 7.085472 7.242433 40 H 6.783580 5.071264 4.612011 4.617296 4.807977 41 H 3.887922 3.827148 2.740165 3.869873 3.805266 42 H 5.291043 6.093082 5.432098 6.184928 6.124728 43 H 4.808517 5.030526 4.688725 5.103717 5.427766 44 H 2.752122 1.091105 2.187042 2.804252 4.228418 45 H 3.317460 1.091499 2.181144 2.769871 4.192110 46 H 5.976240 4.193609 2.764397 2.163356 1.091815 47 H 6.770423 4.709970 3.500270 2.170026 1.091951 48 H 5.764761 4.238220 2.809605 2.173122 1.092467 16 17 18 19 20 16 C 0.000000 17 C 2.431106 0.000000 18 C 2.222647 1.366973 0.000000 19 C 7.734412 6.607275 5.701766 0.000000 20 C 3.593456 2.534625 1.474134 4.227746 0.000000 21 C 4.713811 3.025511 2.502314 3.721034 1.401109 22 C 5.970401 4.402378 3.773997 2.454948 2.420703 23 C 6.312754 5.194588 4.263748 1.438036 2.789712 24 C 5.536698 4.936749 3.764210 2.455551 2.420788 25 C 4.152894 3.756534 2.486655 3.722360 1.400686 26 C 3.860949 6.236966 5.749019 10.294367 6.760942 27 C 4.881754 7.248889 6.574319 10.573198 7.401603 28 C 6.136509 8.538054 7.927599 11.919670 8.785124 29 C 6.580483 8.980023 8.555467 12.940912 9.560451 30 C 5.866177 8.190509 7.944543 12.722287 9.080170 31 C 4.517125 6.823580 6.581482 11.463175 7.738376 32 H 6.788503 8.030344 7.099458 8.882511 7.175052 33 H 5.679644 7.596960 7.170083 11.229049 8.027735 34 H 2.495490 4.240499 3.215808 7.097663 3.806866 35 H 2.121016 4.255880 4.323578 9.797532 5.697787 36 H 3.490454 1.079941 2.208860 6.596695 2.933537 37 H 4.815890 2.738343 2.725082 4.588744 2.160750 38 H 6.859908 5.070132 4.650013 2.672461 3.405705 39 H 6.182605 5.876847 4.635917 2.673733 3.405874 40 H 3.772110 4.022985 2.683729 4.598704 2.150256 41 H 4.912326 7.169819 6.321661 9.842091 6.965640 42 H 7.646918 10.048209 9.634718 13.965162 10.634590 43 H 6.503993 8.735257 8.630758 13.594807 9.839095 44 H 3.333017 5.060092 4.906523 9.751220 6.013252 45 H 2.569342 3.920430 3.470145 7.984088 4.374714 46 H 2.753569 4.789732 4.191446 8.597219 5.098960 47 H 2.700369 4.498943 4.422183 9.479642 5.620523 48 H 3.438535 5.712947 5.412243 10.261532 6.542575 21 22 23 24 25 21 C 0.000000 22 C 1.385626 0.000000 23 C 2.407297 1.400317 0.000000 24 C 2.791653 2.429200 1.399190 0.000000 25 C 2.417774 2.792109 2.407483 1.386629 0.000000 26 C 8.020202 9.064919 9.024852 7.931732 6.720189 27 C 8.722607 9.637511 9.400554 8.192838 7.103143 28 C 10.105382 11.023430 10.768888 9.543934 8.475987 29 C 10.837802 11.853817 11.728584 10.563723 9.417154 30 C 10.288286 11.401050 11.437458 10.369660 9.138293 31 C 8.924695 10.059217 10.151286 9.131753 7.870314 32 H 7.977309 8.411025 8.095229 7.298849 6.804087 33 H 9.041570 10.003333 10.054166 9.154429 8.099083 34 H 5.130516 6.013562 5.843665 4.727943 3.547317 35 H 6.788609 8.060272 8.388423 7.542469 6.167490 36 H 2.925207 4.243826 5.257071 5.273834 4.278138 37 H 1.084790 2.136093 3.387514 3.876210 3.404220 38 H 2.149650 1.084142 2.156593 3.409489 3.876199 39 H 3.875920 3.409750 2.155575 1.084299 2.150581 40 H 3.397710 3.875893 3.392798 2.145942 1.083829 41 H 8.309861 9.111215 8.740201 7.475667 6.485500 42 H 11.917389 12.923330 12.771853 11.588017 10.462233 43 H 10.995650 12.159663 12.282142 11.264652 10.002284 44 H 6.956982 8.111111 8.427147 7.671567 6.442927 45 H 5.311495 6.395526 6.674506 5.960022 4.782509 46 H 6.453499 7.444678 7.321084 6.169387 4.934779 47 H 6.816615 7.976248 8.125915 7.164096 5.848380 48 H 7.844706 8.949811 8.945604 7.838014 6.553359 26 27 28 29 30 26 C 0.000000 27 C 1.394654 0.000000 28 C 2.404828 1.386719 0.000000 29 C 2.824297 2.432025 1.385942 0.000000 30 C 2.444585 2.791726 2.383215 1.390956 0.000000 31 C 1.394753 2.381368 2.719824 2.392686 1.384767 32 H 5.516450 5.448939 6.220518 6.978663 7.030996 33 H 3.005040 3.498742 3.854569 3.816602 3.358151 34 H 3.204606 3.625021 5.011494 5.890748 5.644122 35 H 2.754948 4.030347 4.983366 5.040890 4.091094 36 H 7.290224 8.324082 9.607081 10.016794 9.181791 37 H 8.310003 9.151439 10.515971 11.131737 10.458259 38 H 10.038876 10.656912 12.042359 12.840293 12.340410 39 H 8.167597 8.245834 9.548717 10.663441 10.609978 40 H 5.910749 6.176637 7.531378 8.526406 8.341550 41 H 2.150303 1.082244 2.147412 3.405965 3.873813 42 H 3.907360 3.404949 2.144305 1.083394 2.166365 43 H 3.410083 3.874698 3.381984 2.166751 1.083618 44 H 2.746736 3.996563 4.922965 4.967700 4.027577 45 H 3.457997 4.473683 5.688965 6.109594 5.411613 46 H 3.348009 3.687008 4.800831 5.527597 5.308212 47 H 4.013733 4.728561 5.663120 6.010192 5.465923 48 H 2.672998 3.175409 3.945515 4.300968 3.940237 31 32 33 34 35 31 C 0.000000 32 H 6.345664 0.000000 33 H 2.913343 4.168623 0.000000 34 H 4.438018 4.898398 4.875225 0.000000 35 H 2.821379 7.123688 4.717343 3.531911 0.000000 36 H 7.818771 8.857564 8.530784 5.279287 5.200241 37 H 9.076336 8.461867 9.218647 5.661564 6.792505 38 H 10.985539 9.184239 10.846570 7.037751 8.928149 39 H 9.444867 7.315617 9.430742 5.009923 8.088070 40 H 7.129175 6.406933 7.508154 2.758238 5.628787 41 H 3.371217 5.120606 4.099999 3.193946 4.517695 42 H 3.388310 7.732084 4.578278 6.943850 6.049054 43 H 2.134202 7.817723 3.869804 6.560676 4.562112 44 H 2.790599 5.172587 2.715998 3.599269 2.575434 45 H 4.094672 4.600428 3.807889 2.481561 3.099621 46 H 4.303384 7.300795 6.146441 2.680719 3.062798 47 H 4.467804 8.534634 6.739677 3.943642 2.515204 48 H 3.136104 7.762603 5.616288 3.770749 2.487000 36 37 38 39 40 36 H 0.000000 37 H 2.311016 0.000000 38 H 4.710216 2.465308 0.000000 39 H 6.287616 4.960439 4.301826 0.000000 40 H 4.746149 4.297806 4.960003 2.480722 0.000000 41 H 8.246844 8.851794 10.154478 7.423518 5.509132 42 H 11.080644 12.215096 13.913828 11.648559 9.552547 43 H 9.675586 11.079519 13.065011 11.559449 9.250931 44 H 5.952368 6.960771 8.913894 8.199370 6.017846 45 H 4.831588 5.430286 7.219825 6.530448 4.474962 46 H 5.799534 6.881909 8.470556 6.402347 4.053605 47 H 5.388922 6.996042 8.907743 7.585805 5.185084 48 H 6.710213 8.118083 9.940237 8.108418 5.713079 41 42 43 44 45 41 H 0.000000 42 H 4.286410 0.000000 43 H 4.956891 2.530625 0.000000 44 H 4.492929 5.965282 4.494343 0.000000 45 H 4.556309 7.164333 6.057835 1.777405 0.000000 46 H 3.503232 6.492279 6.150409 4.747241 4.376863 47 H 4.881242 6.933499 6.059130 4.909893 4.853319 48 H 3.504212 5.205459 4.657368 4.437183 4.754809 46 47 48 46 H 0.000000 47 H 1.777112 0.000000 48 H 1.776058 1.772960 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364138 0.0728925 0.0652571 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.9215603722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.030359 -0.012121 0.016556 Rot= 1.000000 0.000521 0.000397 -0.000485 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2246 849. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88067840 A.U. after 11 cycles NFock= 11 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 0.000823444 -0.000323264 -0.000410476 2 9 -0.000057626 -0.000487387 -0.000074304 3 9 0.000716818 -0.000263094 -0.000398788 4 8 0.002288564 0.001991412 -0.002270758 5 7 0.002679684 0.000590731 0.001003457 6 7 -0.000355727 -0.001232165 0.001092839 7 7 0.000694700 0.001350519 -0.000634972 8 7 -0.000718857 -0.000879293 0.001269936 9 7 -0.000154998 -0.000150905 0.000152750 10 6 -0.002438388 -0.000003383 -0.001282197 11 6 0.000037954 -0.000379663 0.000520197 12 6 -0.000415552 -0.000098660 -0.000470338 13 6 -0.000368367 0.000305875 0.000223574 14 6 0.000511529 -0.000046955 -0.000524382 15 6 -0.000200219 0.000057291 -0.000054951 16 6 -0.002185024 0.000997762 0.000044753 17 6 0.000401099 -0.000031407 -0.000136190 18 6 0.000130633 -0.000175130 0.000611813 19 6 0.000484178 0.000231229 -0.000223863 20 6 0.000201375 -0.000107781 0.000013480 21 6 -0.000113202 0.000081900 -0.000303816 22 6 0.000409162 -0.000211194 0.000081912 23 6 -0.000596349 0.000068052 0.000034063 24 6 0.000346700 -0.000205023 0.000263598 25 6 -0.000449440 0.000276277 0.000098692 26 6 -0.000043183 -0.000614646 0.000239932 27 6 -0.000125087 -0.000160488 0.000162035 28 6 -0.001116397 0.000415751 0.000832408 29 6 0.000477521 -0.000136725 -0.000296191 30 6 -0.000096053 -0.000039240 0.000146652 31 6 -0.000458171 -0.000262054 0.000186711 32 1 -0.000215553 -0.000061397 -0.000064493 33 1 0.000368796 0.000224907 -0.000004077 34 1 -0.000654667 -0.001140727 0.000674860 35 1 -0.000167906 0.000267571 -0.000212227 36 1 -0.000039023 0.000052089 -0.000115928 37 1 0.000027615 -0.000045704 -0.000012179 38 1 -0.000005864 0.000005619 -0.000079492 39 1 -0.000089020 0.000031365 0.000023165 40 1 0.000089389 -0.000095987 0.000003904 41 1 0.000087149 -0.000075710 0.000021904 42 1 -0.000123762 0.000041931 0.000049907 43 1 0.000038162 -0.000004423 -0.000045037 44 1 0.000313246 0.000328814 0.000005195 45 1 0.000161544 0.000017625 -0.000202482 46 1 -0.000011018 -0.000030944 -0.000012259 47 1 -0.000055712 -0.000097665 -0.000008549 48 1 -0.000034095 0.000024294 0.000080215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679684 RMS 0.000628393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192992 RMS 0.000513472 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.90D-04 DEPred=-3.46D-04 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8143D-01 Trust test= 5.50D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00275 0.00309 0.00526 0.00693 Eigenvalues --- 0.01022 0.01106 0.01247 0.01282 0.01475 Eigenvalues --- 0.01574 0.01600 0.01695 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02178 0.02185 0.02186 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02228 0.02238 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02282 0.02368 Eigenvalues --- 0.02462 0.02521 0.02559 0.04242 0.04460 Eigenvalues --- 0.04647 0.05090 0.05388 0.05599 0.05659 Eigenvalues --- 0.05791 0.06467 0.07311 0.09352 0.12581 Eigenvalues --- 0.15322 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 0.16385 Eigenvalues --- 0.17202 0.17475 0.18322 0.21962 0.22078 Eigenvalues --- 0.22380 0.22875 0.23425 0.23547 0.23674 Eigenvalues --- 0.23841 0.24491 0.24560 0.24703 0.24969 Eigenvalues --- 0.24988 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26463 0.27547 0.28977 0.29013 Eigenvalues --- 0.30710 0.31174 0.32851 0.33648 0.34477 Eigenvalues --- 0.34536 0.34543 0.34575 0.34633 0.34824 Eigenvalues --- 0.35269 0.35380 0.35492 0.35502 0.35530 Eigenvalues --- 0.35549 0.35605 0.35719 0.35784 0.36028 Eigenvalues --- 0.36148 0.38154 0.39773 0.41897 0.42543 Eigenvalues --- 0.43058 0.43201 0.44814 0.45767 0.45944 Eigenvalues --- 0.46726 0.46819 0.46875 0.47040 0.47224 Eigenvalues --- 0.47803 0.48014 0.48161 0.49522 0.52260 Eigenvalues --- 0.52677 0.53812 0.54213 0.56478 0.59377 Eigenvalues --- 0.62320 0.64714 1.29500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.20243560D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93571 0.06429 Iteration 1 RMS(Cart)= 0.06480088 RMS(Int)= 0.00076074 Iteration 2 RMS(Cart)= 0.00138686 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28274 -0.00085 0.00010 -0.00298 -0.00287 3.27987 R2 3.24493 0.00015 0.00014 -0.00144 -0.00130 3.24363 R3 2.55868 -0.00012 0.00017 -0.00214 -0.00197 2.55672 R4 2.53625 0.00086 -0.00038 0.00536 0.00499 2.54124 R5 2.65320 0.00057 -0.00033 0.00465 0.00432 2.65752 R6 1.83817 0.00114 -0.00013 0.00294 0.00282 1.84098 R7 2.54932 -0.00114 -0.00016 0.00046 0.00029 2.54961 R8 2.54326 0.00036 0.00033 -0.00332 -0.00298 2.54028 R9 2.73686 0.00089 -0.00039 0.00612 0.00572 2.74258 R10 2.49307 0.00003 -0.00003 0.00039 0.00035 2.49342 R11 2.56956 -0.00006 -0.00004 0.00041 0.00037 2.56993 R12 2.49443 -0.00071 -0.00047 0.00462 0.00415 2.49858 R13 2.45753 0.00115 -0.00008 0.00221 0.00213 2.45966 R14 2.61054 0.00011 -0.00006 0.00089 0.00083 2.61137 R15 2.18798 0.00005 -0.00007 0.00082 0.00075 2.18873 R16 2.04247 -0.00022 -0.00008 0.00048 0.00040 2.04287 R17 2.04407 -0.00015 0.00001 -0.00041 -0.00040 2.04367 R18 2.93035 0.00052 -0.00000 0.00135 0.00134 2.93170 R19 2.06189 -0.00005 0.00012 -0.00143 -0.00131 2.06058 R20 2.06263 -0.00021 0.00005 -0.00099 -0.00094 2.06169 R21 2.94621 0.00141 0.00016 0.00175 0.00191 2.94812 R22 2.88239 -0.00136 -0.00015 -0.00140 -0.00155 2.88083 R23 2.89986 0.00003 -0.00000 0.00008 0.00008 2.89994 R24 2.84625 0.00152 0.00002 0.00304 0.00307 2.84932 R25 2.06549 0.00033 0.00009 -0.00035 -0.00026 2.06523 R26 2.06323 0.00000 -0.00003 0.00041 0.00037 2.06360 R27 2.06349 0.00010 0.00006 -0.00049 -0.00043 2.06306 R28 2.06446 -0.00007 -0.00001 -0.00003 -0.00004 2.06442 R29 2.58320 -0.00042 -0.00004 -0.00021 -0.00025 2.58296 R30 2.04079 -0.00009 -0.00005 0.00042 0.00036 2.04116 R31 2.78571 0.00017 0.00002 0.00016 0.00018 2.78589 R32 2.71749 0.00014 0.00011 -0.00097 -0.00087 2.71663 R33 2.64771 -0.00015 -0.00015 0.00152 0.00137 2.64908 R34 2.64691 -0.00019 -0.00017 0.00172 0.00154 2.64846 R35 2.61845 0.00024 0.00001 0.00025 0.00025 2.61871 R36 2.04996 -0.00004 0.00004 -0.00055 -0.00051 2.04945 R37 2.64622 -0.00032 -0.00014 0.00112 0.00098 2.64720 R38 2.04873 -0.00008 0.00000 -0.00020 -0.00020 2.04854 R39 2.64409 -0.00019 -0.00011 0.00099 0.00088 2.64496 R40 2.62035 0.00027 0.00003 0.00004 0.00007 2.62042 R41 2.04903 -0.00010 -0.00001 -0.00008 -0.00009 2.04894 R42 2.04814 0.00001 0.00001 -0.00006 -0.00005 2.04809 R43 2.63551 -0.00046 -0.00009 0.00027 0.00019 2.63570 R44 2.63570 -0.00027 -0.00001 -0.00026 -0.00027 2.63543 R45 2.62052 -0.00027 0.00002 -0.00069 -0.00066 2.61985 R46 2.04514 0.00012 0.00002 0.00002 0.00003 2.04518 R47 2.61905 -0.00010 0.00001 -0.00028 -0.00027 2.61878 R48 2.62853 0.00023 0.00002 0.00013 0.00015 2.62867 R49 2.04732 -0.00005 -0.00001 0.00007 0.00006 2.04737 R50 2.61683 0.00000 -0.00005 0.00054 0.00050 2.61733 R51 2.04774 -0.00002 0.00001 -0.00016 -0.00015 2.04759 A1 1.56141 0.00060 -0.00005 0.00212 0.00207 1.56348 A2 1.87034 -0.00021 0.00051 -0.00673 -0.00622 1.86412 A3 1.91125 0.00082 0.00015 0.00051 0.00066 1.91190 A4 2.10702 -0.00045 -0.00044 0.00405 0.00360 2.11062 A5 2.26169 -0.00036 0.00027 -0.00394 -0.00368 2.25801 A6 1.79509 -0.00162 -0.00052 0.00113 0.00062 1.79570 A7 1.79125 -0.00151 -0.00035 -0.00031 -0.00066 1.79059 A8 1.95314 0.00085 0.00020 0.00034 0.00054 1.95369 A9 2.00136 0.00192 0.00060 -0.00113 -0.00053 2.00083 A10 2.12733 -0.00102 -0.00029 0.00022 -0.00008 2.12725 A11 2.15448 -0.00090 -0.00031 0.00090 0.00060 2.15508 A12 1.92581 0.00039 0.00011 -0.00019 -0.00007 1.92573 A13 2.14122 0.00022 0.00006 0.00051 0.00056 2.14178 A14 2.21614 -0.00061 -0.00017 -0.00037 -0.00055 2.21558 A15 1.94105 0.00139 0.00016 0.00266 0.00281 1.94386 A16 1.90748 -0.00059 0.00026 -0.00352 -0.00327 1.90422 A17 1.85997 -0.00059 -0.00042 0.00055 0.00013 1.86010 A18 1.92953 0.00007 -0.00014 0.00463 0.00450 1.93402 A19 1.92101 -0.00056 -0.00006 -0.00266 -0.00272 1.91829 A20 1.90322 0.00025 0.00019 -0.00193 -0.00174 1.90148 A21 1.91580 -0.00062 0.00018 -0.00134 -0.00116 1.91464 A22 1.92378 0.00175 0.00036 0.00634 0.00670 1.93048 A23 1.86941 -0.00078 -0.00044 -0.00142 -0.00185 1.86756 A24 1.91925 -0.00017 0.00031 -0.00215 -0.00184 1.91741 A25 1.90343 0.00137 -0.00009 0.00415 0.00405 1.90748 A26 1.93148 -0.00156 -0.00034 -0.00556 -0.00589 1.92558 A27 1.93614 -0.00053 -0.00010 0.00250 0.00237 1.93851 A28 1.92078 0.00219 0.00056 0.00737 0.00791 1.92869 A29 1.89153 -0.00071 -0.00024 -0.00398 -0.00421 1.88732 A30 1.91237 -0.00075 -0.00009 0.00199 0.00187 1.91424 A31 1.91161 0.00044 0.00001 -0.00364 -0.00363 1.90798 A32 1.89072 -0.00064 -0.00015 -0.00453 -0.00467 1.88605 A33 1.91580 0.00005 -0.00021 0.00267 0.00246 1.91825 A34 1.92483 0.00007 0.00022 -0.00223 -0.00201 1.92282 A35 1.92858 -0.00009 -0.00006 0.00027 0.00021 1.92879 A36 1.90127 -0.00005 0.00008 -0.00108 -0.00100 1.90026 A37 1.89895 0.00002 -0.00013 0.00156 0.00143 1.90037 A38 1.89391 -0.00000 0.00010 -0.00120 -0.00110 1.89280 A39 1.98854 -0.00100 -0.00009 -0.00152 -0.00162 1.98691 A40 2.13077 -0.00057 -0.00022 0.00083 0.00058 2.13135 A41 2.16383 0.00156 0.00031 0.00059 0.00088 2.16471 A42 1.92542 0.00015 0.00007 -0.00067 -0.00060 1.92482 A43 2.11207 -0.00018 0.00011 -0.00184 -0.00172 2.11034 A44 2.24543 0.00003 -0.00019 0.00253 0.00235 2.24778 A45 1.99619 -0.00060 -0.00013 -0.00026 -0.00039 1.99580 A46 2.08357 0.00037 0.00005 0.00048 0.00053 2.08410 A47 2.20334 0.00023 0.00008 -0.00021 -0.00013 2.20320 A48 2.11124 -0.00009 0.00010 -0.00135 -0.00125 2.10999 A49 2.08983 0.00022 0.00003 0.00026 0.00029 2.09012 A50 2.08211 -0.00014 -0.00013 0.00109 0.00097 2.08308 A51 2.10493 0.00007 0.00008 -0.00072 -0.00064 2.10429 A52 2.09784 -0.00003 -0.00017 0.00189 0.00172 2.09956 A53 2.08026 -0.00004 0.00009 -0.00113 -0.00104 2.07922 A54 2.08665 0.00002 0.00014 -0.00162 -0.00147 2.08518 A55 2.10343 -0.00003 0.00016 -0.00198 -0.00182 2.10162 A56 2.09306 0.00001 -0.00031 0.00360 0.00329 2.09636 A57 2.08988 0.00012 0.00011 -0.00092 -0.00081 2.08907 A58 2.09209 -0.00012 0.00020 -0.00259 -0.00239 2.08970 A59 2.10121 -0.00000 -0.00031 0.00351 0.00320 2.10441 A60 2.08707 -0.00002 0.00023 -0.00272 -0.00249 2.08458 A61 2.09284 0.00002 -0.00030 0.00358 0.00328 2.09612 A62 2.10326 0.00000 0.00007 -0.00086 -0.00079 2.10247 A63 2.10433 0.00008 -0.00002 0.00047 0.00045 2.10478 A64 2.08260 0.00008 -0.00018 0.00251 0.00233 2.08493 A65 2.09623 -0.00016 0.00020 -0.00299 -0.00278 2.09344 A66 2.10705 -0.00017 -0.00019 0.00192 0.00170 2.10875 A67 2.12939 -0.00026 0.00004 -0.00102 -0.00100 2.12838 A68 2.04617 0.00043 0.00014 -0.00047 -0.00035 2.04582 A69 2.08878 -0.00023 -0.00001 -0.00070 -0.00072 2.08806 A70 2.09368 0.00013 -0.00014 0.00212 0.00198 2.09566 A71 2.10070 0.00010 0.00015 -0.00140 -0.00125 2.09945 A72 2.06972 -0.00022 0.00015 -0.00239 -0.00224 2.06748 A73 2.07370 0.00002 -0.00004 0.00049 0.00045 2.07414 A74 2.13977 0.00020 -0.00012 0.00191 0.00179 2.14156 A75 2.06362 -0.00012 0.00010 -0.00139 -0.00129 2.06233 A76 2.09514 0.00019 -0.00021 0.00313 0.00292 2.09806 A77 2.12442 -0.00007 0.00011 -0.00174 -0.00163 2.12279 A78 2.07842 -0.00006 -0.00001 0.00002 0.00001 2.07843 A79 2.12476 -0.00003 0.00012 -0.00165 -0.00153 2.12323 A80 2.08001 0.00009 -0.00012 0.00164 0.00152 2.08153 A81 2.07883 -0.00013 0.00013 -0.00179 -0.00167 2.07716 A82 2.05465 0.00035 -0.00002 0.00122 0.00120 2.05585 A83 2.14961 -0.00022 -0.00011 0.00064 0.00053 2.15014 A84 3.14565 -0.00040 -0.00039 -0.01280 -0.01318 3.13247 A85 3.13747 0.00033 0.00044 0.00901 0.00946 3.14692 D1 -0.00337 0.00012 0.00011 0.00535 0.00546 0.00209 D2 3.12785 -0.00019 -0.00049 -0.00505 -0.00554 3.12231 D3 0.00870 -0.00007 -0.00006 -0.00333 -0.00339 0.00531 D4 -3.11025 -0.00003 0.00019 -0.00437 -0.00418 -3.11443 D5 1.15336 0.00044 -0.00306 0.05965 0.05659 1.20995 D6 -0.96319 -0.00007 -0.00380 0.05912 0.05531 -0.90788 D7 -3.06558 0.00128 -0.00333 0.06307 0.05973 -3.00585 D8 0.00760 0.00001 0.00017 -0.00219 -0.00203 0.00557 D9 3.07090 0.00012 -0.00001 0.00507 0.00508 3.07598 D10 -0.00847 -0.00009 -0.00028 0.00161 0.00134 -0.00713 D11 3.14031 0.00006 -0.00052 0.00855 0.00803 -3.13485 D12 -3.06271 -0.00021 -0.00003 -0.00699 -0.00701 -3.06972 D13 0.08608 -0.00006 -0.00028 -0.00005 -0.00032 0.08575 D14 -1.58279 0.00032 -0.00046 0.01326 0.01280 -1.56999 D15 2.56525 -0.00028 -0.00057 0.00807 0.00750 2.57275 D16 0.51098 0.00007 -0.00070 0.01188 0.01117 0.52215 D17 1.46299 0.00051 -0.00069 0.02248 0.02179 1.48478 D18 -0.67216 -0.00009 -0.00081 0.01730 0.01650 -0.65566 D19 -2.72642 0.00025 -0.00094 0.02110 0.02017 -2.70626 D20 -0.00453 0.00006 -0.00001 0.00216 0.00215 -0.00238 D21 3.13062 -0.00001 -0.00003 0.00042 0.00039 3.13101 D22 -0.00034 -0.00010 -0.00015 -0.00123 -0.00138 -0.00172 D23 -3.13537 -0.00004 -0.00013 0.00054 0.00041 -3.13496 D24 0.00526 0.00011 0.00024 -0.00027 -0.00002 0.00523 D25 3.13927 -0.00005 0.00050 -0.00757 -0.00705 3.13222 D26 -0.00296 -0.00013 -0.00013 -0.00577 -0.00590 -0.00886 D27 -3.13396 0.00020 0.00049 0.00486 0.00535 -3.12861 D28 0.01005 0.00007 0.00008 0.00313 0.00322 0.01327 D29 3.13854 0.00006 -0.00005 0.00377 0.00371 -3.14094 D30 0.96065 -0.00103 -0.00442 0.00024 -0.00418 0.95647 D31 3.07992 0.00064 -0.00365 0.00588 0.00222 3.08214 D32 -1.08240 -0.00053 -0.00393 0.00030 -0.00364 -1.08603 D33 3.08300 -0.00079 -0.00407 0.00075 -0.00331 3.07969 D34 -1.08092 0.00087 -0.00331 0.00639 0.00309 -1.07783 D35 1.03995 -0.00029 -0.00359 0.00082 -0.00277 1.03718 D36 -1.09652 -0.00080 -0.00396 -0.00040 -0.00436 -1.10089 D37 1.02274 0.00087 -0.00320 0.00523 0.00204 1.02478 D38 -3.13957 -0.00030 -0.00348 -0.00034 -0.00382 3.13979 D39 -1.01042 0.00044 0.00135 0.03863 0.03997 -0.97044 D40 1.10888 0.00062 0.00155 0.04774 0.04930 1.15818 D41 -3.10964 0.00068 0.00155 0.04412 0.04567 -3.06397 D42 -3.12491 0.00020 0.00069 0.03759 0.03828 -3.08663 D43 -1.00561 0.00037 0.00089 0.04670 0.04760 -0.95800 D44 1.05906 0.00043 0.00089 0.04309 0.04397 1.10303 D45 1.05425 -0.00039 0.00082 0.03740 0.03820 1.09245 D46 -3.10964 -0.00022 0.00102 0.04651 0.04753 -3.06211 D47 -1.04497 -0.00016 0.00102 0.04289 0.04390 -1.00107 D48 -0.01489 0.00008 -0.00165 -0.03622 -0.03787 -0.05276 D49 -3.11888 -0.00017 -0.00139 -0.05019 -0.05158 3.11272 D50 2.05738 -0.00036 -0.00174 -0.03636 -0.03810 2.01928 D51 -1.04661 -0.00061 -0.00148 -0.05034 -0.05182 -1.09843 D52 -2.11238 -0.00067 -0.00163 -0.03985 -0.04148 -2.15386 D53 1.06681 -0.00092 -0.00137 -0.05382 -0.05520 1.01161 D54 1.01070 0.00093 -0.00023 0.01032 0.01009 1.02080 D55 3.10559 0.00095 -0.00013 0.00927 0.00915 3.11474 D56 -1.08368 0.00093 0.00010 0.00652 0.00661 -1.07706 D57 -1.11353 -0.00097 -0.00081 -0.00189 -0.00270 -1.11622 D58 0.98137 -0.00096 -0.00070 -0.00294 -0.00364 0.97772 D59 3.07528 -0.00097 -0.00048 -0.00570 -0.00618 3.06910 D60 3.09795 0.00000 -0.00058 0.00462 0.00404 3.10199 D61 -1.09034 0.00001 -0.00047 0.00357 0.00309 -1.08725 D62 1.00357 -0.00000 -0.00025 0.00081 0.00056 1.00413 D63 2.38457 0.00003 -0.00111 0.01041 0.00929 2.39387 D64 -0.76845 -0.00033 -0.00178 -0.00106 -0.00286 -0.77131 D65 -1.76519 0.00030 -0.00093 0.01963 0.01872 -1.74647 D66 1.36497 -0.00006 -0.00160 0.00816 0.00656 1.37154 D67 0.31941 0.00001 -0.00105 0.01369 0.01264 0.33205 D68 -2.83362 -0.00035 -0.00173 0.00222 0.00049 -2.83313 D69 -0.01239 0.00002 0.00000 0.00092 0.00092 -0.01147 D70 -3.13982 0.00004 0.00015 0.00023 0.00039 -3.13944 D71 3.10435 -0.00002 -0.00027 0.00199 0.00172 3.10607 D72 -0.02308 -0.00000 -0.00012 0.00130 0.00118 -0.02190 D73 2.84817 0.00003 -0.00012 0.00300 0.00288 2.85105 D74 -0.29530 0.00003 -0.00019 0.00391 0.00372 -0.29159 D75 -0.30823 0.00001 -0.00028 0.00371 0.00344 -0.30479 D76 2.83148 0.00001 -0.00035 0.00463 0.00427 2.83576 D77 3.12674 0.00002 -0.00012 0.00202 0.00190 3.12864 D78 -0.03390 0.00002 -0.00035 0.00458 0.00423 -0.02967 D79 -0.01298 0.00002 -0.00004 0.00111 0.00107 -0.01191 D80 3.10956 0.00002 -0.00027 0.00367 0.00340 3.11296 D81 -3.13035 -0.00002 0.00014 -0.00217 -0.00203 -3.13238 D82 0.00381 -0.00003 0.00021 -0.00332 -0.00311 0.00070 D83 0.00939 -0.00002 0.00006 -0.00127 -0.00121 0.00819 D84 -3.13962 -0.00003 0.00013 -0.00242 -0.00229 3.14127 D85 0.00739 -0.00000 -0.00003 0.00020 0.00018 0.00757 D86 3.13952 -0.00001 -0.00009 0.00072 0.00063 3.14014 D87 -3.11534 -0.00000 0.00020 -0.00236 -0.00216 -3.11749 D88 0.01679 -0.00001 0.00013 -0.00184 -0.00171 0.01508 D89 3.13999 -0.00003 0.00007 -0.00174 -0.00168 3.13832 D90 0.00187 -0.00002 0.00008 -0.00139 -0.00131 0.00056 D91 0.00781 -0.00002 0.00013 -0.00222 -0.00210 0.00571 D92 -3.13031 -0.00001 0.00014 -0.00187 -0.00173 -3.13205 D93 3.13967 0.00003 -0.00005 0.00158 0.00154 3.14120 D94 0.00169 0.00003 -0.00014 0.00245 0.00231 0.00400 D95 -0.00540 0.00002 -0.00006 0.00123 0.00118 -0.00422 D96 3.13981 0.00001 -0.00015 0.00210 0.00195 -3.14143 D97 -0.00030 -0.00000 -0.00001 0.00010 0.00009 -0.00021 D98 -3.13441 0.00001 -0.00008 0.00124 0.00116 -3.13325 D99 3.13765 0.00001 0.00008 -0.00075 -0.00067 3.13698 D100 0.00354 0.00002 0.00001 0.00038 0.00040 0.00394 D101 -3.10711 -0.00003 0.00022 -0.00514 -0.00494 -3.11204 D102 0.02776 -0.00011 -0.00025 -0.00260 -0.00285 0.02492 D103 -0.00137 0.00020 -0.00003 0.00817 0.00814 0.00677 D104 3.13350 0.00012 -0.00050 0.01072 0.01023 -3.13946 D105 -0.02289 -0.00016 -0.00030 0.00067 0.00037 -0.02252 D106 3.10393 0.00007 -0.00021 0.00647 0.00625 3.11018 D107 -3.12813 -0.00039 -0.00004 -0.01289 -0.01293 -3.14105 D108 -0.00131 -0.00016 0.00004 -0.00709 -0.00704 -0.00835 D109 3.14114 -0.00007 0.00008 -0.00346 -0.00338 3.13776 D110 0.00313 -0.00011 0.00001 -0.00402 -0.00402 -0.00089 D111 0.00630 0.00001 0.00055 -0.00603 -0.00548 0.00081 D112 -3.13172 -0.00002 0.00047 -0.00659 -0.00612 -3.13784 D113 -3.14011 -0.00008 -0.00006 -0.00233 -0.00239 3.14068 D114 0.00009 0.00001 -0.00012 0.00146 0.00135 0.00144 D115 -0.00210 -0.00004 0.00001 -0.00177 -0.00176 -0.00386 D116 3.13810 0.00005 -0.00004 0.00202 0.00198 3.14008 D117 -0.00059 0.00008 -0.00000 0.00304 0.00304 0.00244 D118 3.13979 0.00013 0.00003 0.00420 0.00423 -3.13916 D119 -3.14077 -0.00000 0.00006 -0.00083 -0.00076 -3.14153 D120 -0.00038 0.00004 0.00009 0.00034 0.00043 0.00005 D121 3.12933 0.00024 0.00006 0.00716 0.00722 3.13655 D122 0.00232 0.00001 -0.00003 0.00146 0.00143 0.00375 D123 -0.01109 0.00020 0.00002 0.00603 0.00606 -0.00504 D124 -3.13810 -0.00003 -0.00006 0.00033 0.00026 -3.13784 Item Value Threshold Converged? Maximum Force 0.002193 0.000002 NO RMS Force 0.000513 0.000001 NO Maximum Displacement 0.287352 0.000006 NO RMS Displacement 0.064680 0.000004 NO Predicted change in Energy=-2.719294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977219 7.867855 6.604537 2 9 0 -2.044699 10.755303 2.943701 3 9 0 2.301920 9.686677 -0.105485 4 8 0 1.121083 8.342840 4.355626 5 7 0 1.193707 11.085717 5.071922 6 7 0 2.263630 10.775289 5.832997 7 7 0 2.763724 12.469303 4.430565 8 7 0 -0.477031 7.351575 6.480481 9 7 0 3.687297 4.365569 12.130550 10 6 0 3.178944 11.629410 5.416277 11 6 0 1.510869 12.092429 4.239474 12 6 0 -0.031992 10.313298 5.157579 13 6 0 -0.026288 9.130515 4.153689 14 6 0 -1.318372 8.275248 4.335003 15 6 0 -1.304860 7.052118 3.408339 16 6 0 -1.457394 7.825492 5.767428 17 6 0 -2.216279 7.206107 7.993523 18 6 0 -0.886290 7.002022 7.753235 19 6 0 2.921681 4.815362 11.386906 20 6 0 0.095473 6.446417 8.702336 21 6 0 -0.176800 6.403413 10.076800 22 6 0 0.744576 5.865695 10.961255 23 6 0 1.960690 5.370534 10.473175 24 6 0 2.249903 5.415875 9.104478 25 6 0 1.318367 5.952254 8.228477 26 6 0 0.052284 9.676540 2.732530 27 6 0 1.159534 9.413672 1.926162 28 6 0 1.221435 9.951716 0.649960 29 6 0 0.218910 10.751789 0.125305 30 6 0 -0.892877 11.015974 0.918470 31 6 0 -0.954347 10.476677 2.192710 32 1 0 4.173151 11.652832 5.840133 33 1 0 0.805077 12.514472 3.537121 34 1 0 1.008436 7.895894 5.213897 35 1 0 -2.179018 8.903440 4.092032 36 1 0 -2.783638 6.988956 8.886629 37 1 0 -1.106897 6.805719 10.463133 38 1 0 0.532021 5.834917 12.023805 39 1 0 3.193534 5.030278 8.735054 40 1 0 1.530539 5.984374 7.166133 41 1 0 1.966952 8.796369 2.298055 42 1 0 0.309731 11.152428 -0.877215 43 1 0 -1.710553 11.632382 0.564208 44 1 0 -0.882081 10.971575 4.975870 45 1 0 -0.089897 9.933619 6.178740 46 1 0 -0.426013 6.438075 3.615872 47 1 0 -2.201738 6.450085 3.566528 48 1 0 -1.278543 7.364908 2.361962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.754858 0.000000 3 F 8.729366 5.415958 0.000000 4 O 4.698861 4.223232 4.806432 0.000000 5 N 5.486363 3.889187 5.476403 2.835794 0.000000 6 N 6.042760 5.187497 6.037559 3.066733 1.349198 7 N 7.671891 5.316906 5.341537 4.442024 2.188744 8 N 2.555950 5.152840 7.519988 2.837531 4.326571 9 N 9.339090 12.573093 13.414694 9.102394 10.059950 10 C 7.311608 5.845010 5.918889 4.020114 2.086947 11 C 6.601779 4.013602 5.029123 3.771583 1.344258 12 C 4.092462 3.024502 5.791342 2.419796 1.451313 13 C 4.038436 2.859719 4.885739 1.406296 2.480797 14 C 2.840516 2.934953 5.900558 2.440478 3.840876 15 C 3.698364 3.804843 5.683021 2.906633 5.027948 16 C 1.735632 4.111224 7.217172 2.984858 4.259241 17 C 1.716456 6.174701 9.600067 5.066008 5.934233 18 C 2.537944 6.209721 8.895591 4.167863 5.309650 19 C 8.184485 11.455808 12.497555 8.069954 9.065444 20 C 3.982799 7.503913 9.640820 4.852029 5.992423 21 C 4.695055 8.562073 10.981932 6.178812 6.989354 22 C 6.069711 9.796402 11.810926 7.064867 7.882550 23 C 6.751734 10.086221 11.430380 6.853025 7.900956 24 C 6.291639 9.214569 10.152137 5.691481 7.037341 25 C 4.975818 7.893564 9.185218 4.555524 6.027588 26 C 5.238480 2.367628 3.621505 2.357016 2.959963 27 C 6.433466 3.619734 2.346736 2.655269 3.562682 28 C 7.578138 4.071196 1.344765 4.041103 4.565136 29 C 7.778996 3.614872 2.350885 4.951017 5.052797 30 C 6.825431 2.344399 3.608635 4.797470 4.648641 31 C 5.510189 1.352956 4.063137 3.679521 3.643478 32 H 8.126387 6.917842 6.535874 4.740773 3.128714 33 H 6.730963 3.401183 4.848251 4.262901 2.132602 34 H 4.221388 4.759375 5.759846 0.974207 3.198351 35 H 2.832357 2.183141 6.189622 3.357740 4.134947 36 H 2.453137 7.074588 10.677018 6.132686 6.866929 37 H 4.417579 8.545206 11.472387 6.680440 7.257845 38 H 6.768756 10.644151 12.848668 8.089353 8.737127 39 H 7.118226 9.682704 10.031558 5.869200 7.354331 40 H 4.917598 7.305685 8.196250 3.691743 5.524751 41 H 6.622142 4.510835 2.584929 2.270414 3.678771 42 H 8.807331 4.505603 2.590909 5.994556 6.014823 43 H 7.229225 2.557911 4.509345 5.763167 5.390089 44 H 4.083533 2.351204 6.132618 3.362680 2.081142 45 H 3.575656 3.868061 6.728541 2.705697 2.049394 46 H 4.181512 4.659444 5.643008 2.562981 5.132655 47 H 3.441067 4.352871 6.651477 3.904655 5.940062 48 H 4.597597 3.524230 4.929364 3.269442 5.224971 6 7 8 9 10 6 N 0.000000 7 N 2.255347 0.000000 8 N 4.433089 6.394981 0.000000 9 N 9.097830 11.216650 7.627656 0.000000 10 C 1.319461 1.359947 5.727002 9.904709 0.000000 11 C 2.200187 1.322193 5.607990 11.256566 2.093257 12 C 2.437111 3.604572 3.274130 9.890951 3.479826 13 C 3.281628 4.359854 2.963402 10.006284 4.255834 14 C 4.617892 5.853438 2.482761 10.055489 5.713616 15 C 5.698692 6.851584 3.195783 10.402699 6.714754 16 C 4.748855 6.416387 1.301596 8.884156 6.007390 17 C 6.121806 8.074424 2.309857 7.748281 7.437488 18 C 5.277011 7.365724 1.381876 6.857804 6.587884 19 C 8.173107 10.344005 6.485108 1.158226 9.063435 20 C 5.627890 7.851289 2.466519 5.383658 6.867998 21 C 6.563449 8.793274 3.731309 4.827209 7.764827 22 C 7.260211 9.504447 4.876218 3.503889 8.360224 23 C 7.129825 9.356843 5.080218 2.595770 8.138175 24 C 6.279021 8.477047 4.250702 3.510891 7.285188 25 C 5.467497 7.680177 2.870025 4.832760 6.603054 26 C 3.963609 4.246734 4.442158 11.390457 4.559847 27 C 4.282101 4.264075 5.260457 11.662009 4.600915 28 C 5.350544 4.796860 6.606095 13.003440 5.418881 29 C 6.062936 5.287835 7.241136 14.033511 6.125881 30 C 5.845857 5.274249 6.673583 13.817258 6.098057 31 C 4.867878 4.775207 5.327201 12.555921 5.366962 32 H 2.101524 2.154064 6.366714 9.638963 1.081041 33 H 3.228495 2.153271 6.079694 12.188471 3.154331 34 H 3.201517 4.960918 2.026606 8.214596 4.323333 35 H 5.125612 6.104152 3.318091 10.937261 6.155671 36 H 7.009700 8.981310 3.352831 7.699232 8.314418 37 H 6.968221 9.135084 4.068933 5.631954 8.191898 38 H 8.107518 10.327287 5.834970 3.482262 9.178331 39 H 6.503215 8.605373 4.893318 3.495001 7.386680 40 H 5.026683 7.145514 2.523825 5.649563 6.135607 41 H 4.062014 4.321213 5.055014 10.921059 4.383875 42 H 6.999065 5.994061 8.318724 15.055609 6.933105 43 H 6.654989 5.972295 7.406023 14.687533 6.888379 44 H 3.266297 3.979000 3.941106 10.756764 4.137467 45 H 2.523299 4.198686 2.628283 8.983006 3.760636 46 H 5.564284 6.871234 3.007170 9.680617 6.571692 47 H 6.616932 7.850691 3.504057 10.600396 7.694071 48 H 6.018785 6.831829 4.195807 11.361378 6.883605 11 12 13 14 15 11 C 0.000000 12 C 2.527577 0.000000 13 C 3.338135 1.551387 0.000000 14 C 4.752326 2.546576 1.560076 0.000000 15 C 5.832997 3.913479 2.551475 1.534580 0.000000 16 C 5.417747 2.931359 2.520972 1.507796 2.487302 17 C 7.201434 4.740076 4.821175 3.915873 4.677425 18 C 6.633636 4.293227 4.269287 3.673160 4.365298 19 C 10.297178 8.817937 8.923592 8.926264 9.301842 20 C 7.334708 5.247316 5.282934 4.941374 5.509466 21 C 8.323912 6.285452 6.522498 6.146152 6.794241 22 C 9.194659 7.353019 7.589218 7.346353 7.915448 23 C 9.178520 7.527102 7.617180 7.541005 7.962628 24 C 8.294023 6.691025 6.594688 6.607306 6.910834 25 C 7.324681 5.502053 5.339788 5.244791 5.596852 26 C 3.199199 2.508670 1.524471 2.531844 3.030866 27 C 3.556766 3.559651 2.539337 3.638481 3.721159 28 C 4.189395 4.692595 3.808845 4.779195 4.732705 29 C 4.515846 5.057569 4.349314 5.120357 5.175689 30 C 4.238610 4.382342 3.843511 4.400605 4.699078 31 C 3.588480 3.109321 2.553211 3.093254 3.650783 32 H 3.137371 4.465811 5.180875 6.620447 7.555713 33 H 1.081463 2.858625 3.538713 4.807980 5.857110 34 H 4.337377 2.632395 1.928466 2.516028 3.053414 35 H 4.879206 2.780792 2.165550 1.092873 2.158467 36 H 8.129223 5.703386 5.881324 4.951651 5.674718 37 H 8.575309 6.450383 6.810395 6.305412 7.061871 38 H 10.035457 8.216998 8.550520 8.276281 8.892803 39 H 8.539061 7.149311 6.940324 7.088552 7.259289 40 H 6.773039 5.021491 4.625660 4.623818 4.827068 41 H 3.852419 3.804435 2.743727 3.900523 3.870387 42 H 5.339180 6.102430 5.432407 6.172204 6.146985 43 H 4.908847 5.065235 4.688333 5.063897 5.406708 44 H 2.743138 1.090412 2.190403 2.805573 4.242409 45 H 3.314162 1.091000 2.179416 2.767438 4.177835 46 H 6.009335 4.189208 2.774574 2.165331 1.092012 47 H 6.787662 4.707829 3.501720 2.168435 1.091722 48 H 5.801321 4.249984 2.809946 2.173292 1.092445 16 17 18 19 20 16 C 0.000000 17 C 2.432086 0.000000 18 C 2.224340 1.366843 0.000000 19 C 7.734061 6.605251 5.699622 0.000000 20 C 3.595404 2.534510 1.474228 4.225483 0.000000 21 C 4.715179 3.023878 2.502132 3.720063 1.401832 22 C 5.972044 4.401227 3.773904 2.454417 2.421009 23 C 6.313015 5.192790 4.262056 1.437576 2.787907 24 C 5.539513 4.938212 3.765292 2.453850 2.421839 25 C 4.155794 3.757801 2.487645 3.720056 1.401502 26 C 3.862138 6.239187 5.765539 10.332605 6.787794 27 C 4.911818 7.285762 6.629949 10.665613 7.473511 28 C 6.155114 8.560617 7.974942 12.023102 8.854133 29 C 6.573186 8.967210 8.571320 13.014216 9.597757 30 C 5.831831 8.143884 7.926277 12.750945 9.079993 31 C 4.478889 6.777796 6.557232 11.472024 7.727894 32 H 6.808587 8.076835 7.133578 8.892912 7.206000 33 H 5.663884 7.560876 7.143069 11.197118 8.000268 34 H 2.528175 4.312878 3.291995 7.159346 3.886348 35 H 2.118883 4.254874 4.323301 9.795136 5.697822 36 H 3.491150 1.080134 2.210132 6.597466 2.935573 37 H 4.817928 2.736789 2.725941 4.587408 2.162221 38 H 6.860204 5.067197 4.648818 2.674996 3.405387 39 H 6.184751 5.877940 4.636454 2.674400 3.406538 40 H 3.778072 4.026891 2.687258 4.595301 2.152398 41 H 4.970442 7.243390 6.412461 9.968307 7.073862 42 H 7.638228 10.032157 9.650958 14.049533 10.675217 43 H 6.452132 8.662701 8.590794 13.603682 9.817591 44 H 3.294752 5.006502 4.844700 9.667934 5.942998 45 H 2.546257 3.905669 3.421627 7.898807 4.308535 46 H 2.760048 4.791529 4.200912 8.615639 5.113134 47 H 2.699954 4.491109 4.423070 9.491051 5.626163 48 H 3.441123 5.711308 5.417691 10.275782 6.552243 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.406827 1.400835 0.000000 24 C 2.794554 2.432276 1.399654 0.000000 25 C 2.419787 2.793708 2.406168 1.386665 0.000000 26 C 8.043889 9.094708 9.060976 7.973990 6.758602 27 C 8.790925 9.715618 9.488954 8.288516 7.192066 28 C 10.169112 11.101611 10.864128 9.649377 8.569657 29 C 10.867255 11.898238 11.792800 10.640605 9.481864 30 C 10.279275 11.404567 11.458893 10.404274 9.163355 31 C 8.908139 10.051610 10.155601 9.146118 7.878205 32 H 8.026695 8.454110 8.113405 7.297566 6.808126 33 H 9.004251 9.966327 10.023978 9.136360 8.083007 34 H 5.223037 6.101103 5.911365 4.777903 3.600207 35 H 6.787964 8.059870 8.386750 7.543412 6.168579 36 H 2.924888 4.244299 5.257857 5.278122 4.281863 37 H 1.084520 2.135350 3.386731 3.878881 3.406464 38 H 2.148590 1.084038 2.158981 3.413090 3.877708 39 H 3.878780 3.413398 2.157949 1.084250 2.150095 40 H 3.400380 3.877469 3.390922 2.144261 1.083800 41 H 8.416103 9.226813 8.863914 7.604945 6.609051 42 H 11.949072 12.972587 12.844739 11.675038 10.534362 43 H 10.962843 12.140054 12.283175 11.281240 10.008958 44 H 6.883678 8.033733 8.347058 7.597403 6.372991 45 H 5.259732 6.333782 6.593089 5.868954 4.694241 46 H 6.465826 7.460063 7.338842 6.191140 4.955301 47 H 6.818078 7.981494 8.135908 7.180222 5.862827 48 H 7.852200 8.960384 8.958902 7.855583 6.569287 26 27 28 29 30 26 C 0.000000 27 C 1.394752 0.000000 28 C 2.404108 1.386367 0.000000 29 C 2.825164 2.432780 1.385798 0.000000 30 C 2.445042 2.791990 2.382238 1.391033 0.000000 31 C 1.394608 2.381076 2.718398 2.392986 1.385030 32 H 5.526705 5.423550 6.208407 7.007650 7.091755 33 H 3.044327 3.512234 3.882881 3.884731 3.462063 34 H 3.200329 3.624318 5.010119 5.888400 5.639201 35 H 2.724819 4.012139 4.950740 4.990128 4.023489 36 H 7.289615 8.359184 9.626072 9.996750 9.125975 37 H 8.327517 9.209669 10.564885 11.144503 10.434206 38 H 10.065585 10.731433 12.115596 12.878197 12.337023 39 H 8.214955 8.349389 9.668426 10.756945 10.659564 40 H 5.956019 6.273359 7.635173 8.603597 8.379931 41 H 2.151609 1.082262 2.146355 3.405901 3.874083 42 H 3.908297 3.406518 2.145968 1.083423 2.165495 43 H 3.410943 3.874919 3.380613 2.165850 1.083538 44 H 2.753676 3.986976 4.917152 4.978802 4.057657 45 H 3.458710 4.462717 5.682194 6.116277 5.430167 46 H 3.390680 3.771373 4.884301 5.586422 5.333957 47 H 4.023205 4.771981 5.699641 6.017160 5.438077 48 H 2.692965 3.214277 3.984021 4.326195 3.944958 31 32 33 34 35 31 C 0.000000 32 H 6.401428 0.000000 33 H 3.009257 4.170157 0.000000 34 H 4.431763 4.951987 4.917743 0.000000 35 H 2.753601 7.138982 4.717235 3.526130 0.000000 36 H 7.766534 8.912339 8.486899 5.356428 5.197978 37 H 9.049812 8.529100 9.176882 5.763472 6.792702 38 H 10.972950 9.238169 10.803463 7.130880 8.926285 39 H 9.469448 7.293726 9.420000 5.038348 8.088469 40 H 7.147754 6.393207 7.505878 2.781677 5.633103 41 H 3.371724 5.056976 4.087729 3.198709 4.518726 42 H 3.388063 7.765255 4.646170 6.942251 5.995435 43 H 2.135303 7.902770 3.993080 6.555444 4.484655 44 H 2.827742 5.173629 2.701303 3.618083 2.596227 45 H 4.114684 4.609114 3.799992 2.507904 3.127306 46 H 4.314490 7.300229 6.200354 2.595489 3.062315 47 H 4.433599 8.536807 6.768944 3.887082 2.509108 48 H 3.133186 7.759184 5.678070 3.694016 2.484165 36 37 38 39 40 36 H 0.000000 37 H 2.308766 0.000000 38 H 4.708213 2.462560 0.000000 39 H 6.291738 4.963079 4.306620 0.000000 40 H 4.751990 4.301265 4.961486 2.477370 0.000000 41 H 8.321307 8.948728 10.267396 7.557969 5.638791 42 H 11.056043 12.227192 13.955703 11.755541 9.638185 43 H 9.590392 11.029497 13.036951 11.593126 9.273084 44 H 5.896712 6.893110 8.835062 8.126568 5.957362 45 H 4.822856 5.401303 7.165955 6.431050 4.381471 46 H 5.800236 6.890846 8.483806 6.425655 4.079007 47 H 5.378890 6.992018 8.909399 7.605160 5.206144 48 H 6.706559 8.122262 9.948378 8.128116 5.733837 41 42 43 44 45 41 H 0.000000 42 H 4.287159 0.000000 43 H 4.957140 2.527766 0.000000 44 H 4.474282 5.975929 4.537157 0.000000 45 H 4.536924 7.171590 6.085663 1.775333 0.000000 46 H 3.608944 6.553951 6.159831 4.755020 4.347424 47 H 4.948944 6.940199 6.009276 4.916463 4.839270 48 H 3.547732 5.230697 4.650794 4.471884 4.751732 46 47 48 46 H 0.000000 47 H 1.776450 0.000000 48 H 1.777109 1.772052 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2383923 0.0727121 0.0647035 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8518722952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.029435 0.003265 -0.002739 Rot= 1.000000 0.000032 0.000611 -0.000585 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2069 342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 2791 2670. Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1794.88053772 A.U. after 11 cycles NFock= 11 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 -0.000141338 0.000472684 -0.000346350 2 9 -0.000095748 0.001502593 0.000272636 3 9 -0.000958926 0.000230463 0.000497241 4 8 -0.000989209 -0.000048083 0.001031840 5 7 0.001084069 -0.000754575 0.001179969 6 7 -0.000497258 -0.001859461 0.001228713 7 7 -0.000942821 0.000718400 -0.000893362 8 7 -0.000313659 -0.000205276 -0.000854373 9 7 -0.000280636 0.000433982 -0.000816190 10 6 -0.003237265 0.000302632 -0.001522376 11 6 0.002330821 0.001023600 0.000371998 12 6 0.001907946 0.000228741 -0.000389035 13 6 -0.000473724 -0.000087205 0.000140338 14 6 -0.000093837 -0.000098159 0.000700417 15 6 0.000179425 0.000001700 0.000302887 16 6 -0.000228878 -0.000786426 0.000056310 17 6 0.000060811 -0.000031215 -0.000176615 18 6 0.000729283 -0.000250293 -0.000113287 19 6 0.000328411 -0.000744898 0.001540003 20 6 0.000426731 -0.000107955 0.000128656 21 6 0.000510538 -0.000333335 -0.000868217 22 6 0.000544821 -0.000134574 -0.000753863 23 6 0.000258208 0.000109494 -0.000214580 24 6 -0.000867034 0.000253341 0.000663041 25 6 -0.000787090 0.000281447 0.000257074 26 6 -0.000206916 -0.001106790 -0.000408644 27 6 -0.000016243 0.000148719 0.000420519 28 6 0.000856385 -0.000031519 -0.000444402 29 6 0.000221303 -0.000164647 -0.000128212 30 6 0.000007891 -0.000110911 0.000237459 31 6 0.000214082 0.000142466 -0.000170595 32 1 -0.000350929 -0.000061899 -0.000146305 33 1 0.000328814 0.000036785 -0.000325073 34 1 0.000361864 0.000679053 0.000023357 35 1 0.000296037 -0.000510230 0.000354238 36 1 0.000160627 -0.000011079 -0.000179013 37 1 -0.000106075 0.000157103 -0.000118789 38 1 0.000331795 -0.000121527 0.000024140 39 1 -0.000017084 0.000025941 0.000308642 40 1 -0.000210644 0.000150592 0.000007012 41 1 0.000102119 0.000016770 0.000168183 42 1 0.000107202 -0.000061905 0.000100586 43 1 -0.000091792 -0.000017607 0.000079155 44 1 -0.000711681 0.000611398 -0.000897047 45 1 0.000376235 0.000189974 -0.000116098 46 1 -0.000173230 0.000010975 -0.000211504 47 1 -0.000189953 -0.000193726 -0.000020451 48 1 0.000256555 0.000104441 0.000019964 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237265 RMS 0.000635255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832392 RMS 0.000604434 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= 1.41D-04 DEPred=-2.72D-04 R=-5.17D-01 Trust test=-5.17D-01 RLast= 2.12D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00238 0.00294 0.00309 0.00572 0.00730 Eigenvalues --- 0.01063 0.01106 0.01211 0.01323 0.01505 Eigenvalues --- 0.01576 0.01692 0.01705 0.01738 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 --- 0.02510 0.02548 0.02614 0.04240 0.04519 Eigenvalues --- 0.04771 0.05337 0.05416 0.05588 0.05655 Eigenvalues --- 0.05825 0.06439 0.07361 0.09376 0.12595 Eigenvalues --- 0.15042 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 0.16665 Eigenvalues --- 0.17352 0.17675 0.19304 0.21924 0.22068 Eigenvalues --- 0.22379 0.22751 0.23352 0.23530 0.23714 Eigenvalues --- 0.23754 0.24432 0.24641 0.24854 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26413 0.27213 0.28110 0.29008 0.29068 Eigenvalues --- 0.30664 0.31501 0.32981 0.33633 0.34512 Eigenvalues --- 0.34535 0.34544 0.34633 0.34796 0.34836 Eigenvalues --- 0.35268 0.35381 0.35493 0.35500 0.35530 Eigenvalues --- 0.35549 0.35606 0.35719 0.35784 0.36028 Eigenvalues --- 0.36170 0.38244 0.39817 0.41888 0.42557 Eigenvalues --- 0.43070 0.43164 0.44575 0.45768 0.46269 Eigenvalues --- 0.46728 0.46796 0.46877 0.47054 0.47253 Eigenvalues --- 0.47807 0.48046 0.48225 0.49570 0.52314 Eigenvalues --- 0.52402 0.53761 0.54196 0.56301 0.59851 Eigenvalues --- 0.62952 0.64863 1.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.76316741D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38673 0.32815 0.28511 Iteration 1 RMS(Cart)= 0.09607424 RMS(Int)= 0.00098485 Iteration 2 RMS(Cart)= 0.00274173 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27987 -0.00047 0.00223 -0.00452 -0.00229 3.27757 R2 3.24363 0.00047 0.00143 -0.00166 -0.00023 3.24340 R3 2.55672 0.00054 0.00197 -0.00279 -0.00082 2.55590 R4 2.54124 -0.00109 -0.00473 0.00704 0.00231 2.54355 R5 2.65752 -0.00071 -0.00411 0.00613 0.00203 2.65954 R6 1.84098 -0.00033 -0.00229 0.00379 0.00150 1.84248 R7 2.54961 -0.00172 -0.00091 -0.00003 -0.00094 2.54868 R8 2.54028 0.00133 0.00329 -0.00415 -0.00086 2.53942 R9 2.74258 -0.00138 -0.00526 0.00743 0.00217 2.74475 R10 2.49342 -0.00005 -0.00036 0.00054 0.00018 2.49360 R11 2.56993 -0.00019 -0.00042 0.00045 0.00003 2.56996 R12 2.49858 -0.00283 -0.00462 0.00541 0.00079 2.49938 R13 2.45966 -0.00048 -0.00167 0.00270 0.00103 2.46069 R14 2.61137 -0.00055 -0.00078 0.00086 0.00008 2.61145 R15 2.18873 -0.00088 -0.00077 0.00097 0.00021 2.18894 R16 2.04287 -0.00038 -0.00060 0.00044 -0.00016 2.04272 R17 2.04367 0.00001 0.00030 -0.00054 -0.00024 2.04343 R18 2.93170 -0.00066 -0.00084 0.00081 -0.00002 2.93167 R19 2.06058 0.00107 0.00131 -0.00098 0.00033 2.06091 R20 2.06169 -0.00020 0.00080 -0.00158 -0.00078 2.06091 R21 2.94812 0.00025 -0.00044 0.00204 0.00160 2.94971 R22 2.88083 -0.00038 0.00028 -0.00176 -0.00148 2.87935 R23 2.89994 0.00000 -0.00006 0.00010 0.00005 2.89998 R24 2.84932 -0.00116 -0.00178 0.00239 0.00061 2.84994 R25 2.06523 -0.00060 0.00055 -0.00132 -0.00076 2.06447 R26 2.06360 -0.00019 -0.00038 0.00041 0.00003 2.06363 R27 2.06306 0.00026 0.00053 -0.00051 0.00002 2.06308 R28 2.06442 0.00002 -0.00002 0.00000 -0.00001 2.06441 R29 2.58296 0.00028 -0.00001 0.00006 0.00004 2.58300 R30 2.04116 -0.00023 -0.00045 0.00043 -0.00002 2.04114 R31 2.78589 0.00019 -0.00004 0.00036 0.00031 2.78620 R32 2.71663 0.00061 0.00101 -0.00096 0.00005 2.71667 R33 2.64908 -0.00082 -0.00151 0.00167 0.00016 2.64924 R34 2.64846 -0.00114 -0.00172 0.00172 0.00001 2.64846 R35 2.61871 0.00031 -0.00012 0.00051 0.00039 2.61910 R36 2.04945 0.00011 0.00049 -0.00069 -0.00020 2.04925 R37 2.64720 -0.00102 -0.00122 0.00098 -0.00024 2.64696 R38 2.04854 -0.00004 0.00014 -0.00030 -0.00016 2.04838 R39 2.64496 -0.00066 -0.00103 0.00102 -0.00001 2.64496 R40 2.62042 0.00043 0.00010 0.00028 0.00038 2.62080 R41 2.04894 -0.00013 0.00002 -0.00021 -0.00019 2.04874 R42 2.04809 -0.00004 0.00006 -0.00014 -0.00008 2.04801 R43 2.63570 -0.00031 -0.00050 0.00035 -0.00015 2.63555 R44 2.63543 0.00066 0.00010 0.00026 0.00036 2.63579 R45 2.61985 -0.00017 0.00051 -0.00107 -0.00056 2.61930 R46 2.04518 0.00012 0.00006 0.00009 0.00015 2.04533 R47 2.61878 -0.00033 0.00023 -0.00067 -0.00044 2.61834 R48 2.62867 0.00018 0.00001 0.00022 0.00023 2.62890 R49 2.04737 -0.00011 -0.00010 0.00002 -0.00008 2.04730 R50 2.61733 -0.00020 -0.00051 0.00067 0.00017 2.61750 R51 2.04759 0.00003 0.00015 -0.00020 -0.00006 2.04753 A1 1.56348 -0.00074 -0.00150 0.00178 0.00028 1.56376 A2 1.86412 0.00003 0.00606 -0.00970 -0.00365 1.86047 A3 1.91190 0.00105 0.00028 0.00178 0.00206 1.91396 A4 2.11062 -0.00066 -0.00417 0.00526 0.00109 2.11171 A5 2.25801 -0.00039 0.00347 -0.00629 -0.00281 2.25520 A6 1.79570 -0.00245 -0.00268 -0.00062 -0.00330 1.79241 A7 1.79059 -0.00149 -0.00116 -0.00191 -0.00307 1.78752 A8 1.95369 0.00008 0.00057 -0.00017 0.00040 1.95409 A9 2.00083 0.00250 0.00299 0.00076 0.00375 2.00458 A10 2.12725 -0.00129 -0.00126 -0.00093 -0.00218 2.12507 A11 2.15508 -0.00121 -0.00172 0.00016 -0.00157 2.15351 A12 1.92573 0.00039 0.00055 -0.00001 0.00054 1.92627 A13 2.14178 0.00017 -0.00007 0.00098 0.00092 2.14269 A14 2.21558 -0.00056 -0.00043 -0.00108 -0.00151 2.21408 A15 1.94386 0.00037 -0.00101 0.00310 0.00208 1.94594 A16 1.90422 -0.00008 0.00315 -0.00614 -0.00298 1.90123 A17 1.86010 -0.00030 -0.00193 0.00167 -0.00026 1.85984 A18 1.93402 -0.00057 -0.00336 0.00405 0.00069 1.93472 A19 1.91829 0.00026 0.00139 -0.00163 -0.00023 1.91806 A20 1.90148 0.00033 0.00192 -0.00129 0.00062 1.90210 A21 1.91464 0.00015 0.00149 -0.00271 -0.00122 1.91342 A22 1.93048 -0.00119 -0.00252 0.00443 0.00191 1.93239 A23 1.86756 0.00042 -0.00081 -0.00096 -0.00178 1.86578 A24 1.91741 0.00141 0.00251 0.00037 0.00288 1.92029 A25 1.90748 -0.00166 -0.00289 0.00193 -0.00096 1.90652 A26 1.92558 0.00081 0.00211 -0.00311 -0.00101 1.92458 A27 1.93851 0.00018 -0.00188 0.00200 0.00013 1.93864 A28 1.92869 0.00001 -0.00238 0.00644 0.00407 1.93276 A29 1.88732 0.00004 0.00153 -0.00244 -0.00092 1.88640 A30 1.91424 -0.00082 -0.00154 -0.00069 -0.00221 1.91203 A31 1.90798 -0.00007 0.00227 -0.00468 -0.00241 1.90557 A32 1.88605 0.00069 0.00220 -0.00086 0.00133 1.88738 A33 1.91825 0.00027 -0.00244 0.00442 0.00199 1.92024 A34 1.92282 0.00014 0.00221 -0.00288 -0.00067 1.92215 A35 1.92879 -0.00024 -0.00039 -0.00017 -0.00056 1.92823 A36 1.90026 -0.00013 0.00097 -0.00160 -0.00063 1.89963 A37 1.90037 -0.00013 -0.00143 0.00161 0.00018 1.90055 A38 1.89280 0.00009 0.00110 -0.00143 -0.00033 1.89248 A39 1.98691 0.00074 0.00059 -0.00069 -0.00011 1.98680 A40 2.13135 0.00130 -0.00135 0.00349 0.00211 2.13346 A41 2.16471 -0.00204 0.00082 -0.00311 -0.00231 2.16240 A42 1.92482 0.00048 0.00068 -0.00019 0.00049 1.92531 A43 2.11034 -0.00018 0.00156 -0.00289 -0.00133 2.10901 A44 2.24778 -0.00030 -0.00228 0.00313 0.00085 2.24863 A45 1.99580 -0.00055 -0.00034 -0.00076 -0.00110 1.99470 A46 2.08410 0.00037 -0.00009 0.00098 0.00089 2.08499 A47 2.20320 0.00018 0.00042 -0.00021 0.00021 2.20341 A48 2.10999 0.00019 0.00119 -0.00166 -0.00046 2.10953 A49 2.09012 0.00027 -0.00004 0.00064 0.00060 2.09072 A50 2.08308 -0.00046 -0.00116 0.00102 -0.00014 2.08294 A51 2.10429 0.00034 0.00074 -0.00062 0.00012 2.10442 A52 2.09956 -0.00035 -0.00181 0.00215 0.00035 2.09990 A53 2.07922 0.00001 0.00102 -0.00149 -0.00046 2.07875 A54 2.08518 0.00032 0.00154 -0.00194 -0.00040 2.08478 A55 2.10162 0.00020 0.00184 -0.00235 -0.00051 2.10111 A56 2.09636 -0.00052 -0.00338 0.00429 0.00091 2.09727 A57 2.08907 0.00016 0.00099 -0.00120 -0.00022 2.08885 A58 2.08970 0.00064 0.00234 -0.00283 -0.00049 2.08921 A59 2.10441 -0.00080 -0.00333 0.00403 0.00070 2.10511 A60 2.08458 0.00056 0.00255 -0.00314 -0.00059 2.08399 A61 2.09612 -0.00056 -0.00336 0.00422 0.00086 2.09699 A62 2.10247 0.00000 0.00082 -0.00109 -0.00027 2.10220 A63 2.10478 0.00004 -0.00036 0.00066 0.00031 2.10508 A64 2.08493 -0.00028 -0.00224 0.00304 0.00080 2.08573 A65 2.09344 0.00024 0.00260 -0.00371 -0.00110 2.09234 A66 2.10875 -0.00158 -0.00190 0.00046 -0.00142 2.10733 A67 2.12838 0.00145 0.00080 0.00051 0.00133 2.12972 A68 2.04582 0.00012 0.00085 -0.00087 -0.00001 2.04582 A69 2.08806 0.00010 0.00038 -0.00067 -0.00029 2.08777 A70 2.09566 -0.00015 -0.00184 0.00273 0.00089 2.09655 A71 2.09945 0.00005 0.00143 -0.00203 -0.00059 2.09886 A72 2.06748 0.00017 0.00205 -0.00312 -0.00107 2.06641 A73 2.07414 -0.00015 -0.00044 0.00053 0.00008 2.07423 A74 2.14156 -0.00001 -0.00161 0.00260 0.00099 2.14254 A75 2.06233 0.00005 0.00124 -0.00200 -0.00076 2.06157 A76 2.09806 -0.00014 -0.00273 0.00421 0.00148 2.09955 A77 2.12279 0.00009 0.00149 -0.00221 -0.00072 2.12207 A78 2.07843 0.00017 -0.00004 0.00035 0.00031 2.07874 A79 2.12323 0.00003 0.00149 -0.00229 -0.00080 2.12243 A80 2.08153 -0.00020 -0.00145 0.00194 0.00049 2.08201 A81 2.07716 0.00104 0.00159 -0.00118 0.00040 2.07757 A82 2.05585 -0.00063 -0.00081 0.00057 -0.00024 2.05560 A83 2.15014 -0.00042 -0.00081 0.00058 -0.00023 2.14992 A84 3.13247 0.00079 0.00637 0.00290 0.00927 3.14173 A85 3.14692 -0.00031 -0.00384 0.00281 -0.00103 3.14589 D1 0.00209 -0.00004 -0.00285 0.00614 0.00328 0.00537 D2 3.12231 -0.00026 0.00121 -0.00997 -0.00877 3.11354 D3 0.00531 0.00004 0.00182 -0.00343 -0.00161 0.00370 D4 -3.11443 0.00003 0.00341 -0.00560 -0.00219 -3.11663 D5 1.20995 0.00051 -0.04830 0.07480 0.02650 1.23645 D6 -0.90788 -0.00058 -0.05079 0.07325 0.02246 -0.88541 D7 -3.00585 -0.00115 -0.05140 0.07508 0.02368 -2.98217 D8 0.00557 0.00011 0.00198 -0.00156 0.00042 0.00600 D9 3.07598 0.00010 -0.00317 0.00822 0.00504 3.08102 D10 -0.00713 -0.00012 -0.00205 0.00115 -0.00089 -0.00803 D11 -3.13485 -0.00019 -0.00723 0.00936 0.00213 -3.13271 D12 -3.06972 -0.00011 0.00415 -0.01037 -0.00624 -3.07595 D13 0.08575 -0.00018 -0.00104 -0.00216 -0.00321 0.08254 D14 -1.56999 -0.00034 -0.00988 0.01440 0.00453 -1.56547 D15 2.57275 0.00019 -0.00713 0.01146 0.00433 2.57708 D16 0.52215 0.00000 -0.00996 0.01523 0.00527 0.52742 D17 1.48478 -0.00029 -0.01644 0.02685 0.01041 1.49519 D18 -0.65566 0.00024 -0.01369 0.02390 0.01021 -0.64545 D19 -2.70626 0.00005 -0.01652 0.02767 0.01115 -2.69511 D20 -0.00238 -0.00008 -0.00137 0.00153 0.00016 -0.00222 D21 3.13101 0.00000 -0.00037 0.00069 0.00032 3.13133 D22 -0.00172 0.00001 0.00020 -0.00087 -0.00066 -0.00238 D23 -3.13496 -0.00007 -0.00082 -0.00001 -0.00082 -3.13578 D24 0.00523 0.00006 0.00110 -0.00020 0.00090 0.00613 D25 3.13222 0.00014 0.00656 -0.00882 -0.00226 3.12996 D26 -0.00886 0.00002 0.00303 -0.00701 -0.00398 -0.01284 D27 -3.12861 0.00020 -0.00109 0.00935 0.00824 -3.12037 D28 0.01327 -0.00000 -0.00160 0.00432 0.00272 0.01599 D29 -3.14094 -0.00000 -0.00252 0.00507 0.00255 -3.13839 D30 0.95647 0.00013 -0.01702 0.01242 -0.00459 0.95188 D31 3.08214 -0.00034 -0.01755 0.01641 -0.00114 3.08099 D32 -1.08603 0.00050 -0.01521 0.01402 -0.00119 -1.08722 D33 3.07969 -0.00011 -0.01602 0.00954 -0.00648 3.07320 D34 -1.07783 -0.00058 -0.01656 0.01353 -0.00303 -1.08087 D35 1.03718 0.00026 -0.01422 0.01114 -0.00308 1.03410 D36 -1.10089 0.00011 -0.01489 0.00947 -0.00541 -1.10630 D37 1.02478 -0.00036 -0.01542 0.01346 -0.00196 1.02282 D38 3.13979 0.00048 -0.01308 0.01108 -0.00201 3.13779 D39 -0.97044 -0.00043 -0.01852 -0.05318 -0.07170 -1.04214 D40 1.15818 -0.00134 -0.02336 -0.04826 -0.07162 1.08656 D41 -3.06397 -0.00048 -0.02115 -0.04709 -0.06824 -3.13220 D42 -3.08663 -0.00077 -0.02041 -0.05291 -0.07333 3.12323 D43 -0.95800 -0.00168 -0.02525 -0.04799 -0.07325 -1.03125 D44 1.10303 -0.00082 -0.02304 -0.04682 -0.06986 1.03317 D45 1.09245 -0.00014 -0.01979 -0.05356 -0.07334 1.01911 D46 -3.06211 -0.00105 -0.02462 -0.04865 -0.07327 -3.13537 D47 -1.00107 -0.00019 -0.02242 -0.04747 -0.06988 -1.07095 D48 -0.05276 0.00047 0.01589 0.01410 0.02999 -0.02277 D49 3.11272 0.00099 0.02545 0.00870 0.03416 -3.13631 D50 2.01928 -0.00002 0.01565 0.01138 0.02702 2.04630 D51 -1.09843 0.00050 0.02521 0.00597 0.03119 -1.06724 D52 -2.15386 0.00118 0.01823 0.01111 0.02933 -2.12453 D53 1.01161 0.00170 0.02779 0.00571 0.03350 1.04512 D54 1.02080 -0.00022 -0.00721 0.01461 0.00740 1.02819 D55 3.11474 -0.00012 -0.00617 0.01361 0.00745 3.12219 D56 -1.07706 -0.00008 -0.00362 0.00988 0.00625 -1.07081 D57 -1.11622 0.00021 -0.00192 0.00560 0.00369 -1.11254 D58 0.97772 0.00031 -0.00088 0.00461 0.00374 0.98146 D59 3.06910 0.00035 0.00167 0.00087 0.00254 3.07165 D60 3.10199 -0.00010 -0.00503 0.00984 0.00480 3.10679 D61 -1.08725 -0.00000 -0.00399 0.00885 0.00485 -1.08240 D62 1.00413 0.00004 -0.00145 0.00511 0.00366 1.00779 D63 2.39387 0.00007 -0.01063 0.00685 -0.00378 2.39008 D64 -0.77131 -0.00013 -0.00616 -0.01088 -0.01704 -0.78835 D65 -1.74647 -0.00024 -0.01559 0.01319 -0.00241 -1.74888 D66 1.37154 -0.00045 -0.01112 -0.00454 -0.01566 1.35588 D67 0.33205 -0.00039 -0.01243 0.00664 -0.00579 0.32626 D68 -2.83313 -0.00059 -0.00796 -0.01109 -0.01905 -2.85217 D69 -0.01147 -0.00003 -0.00056 0.00034 -0.00022 -0.01169 D70 -3.13944 -0.00003 0.00044 -0.00048 -0.00004 -3.13948 D71 3.10607 -0.00001 -0.00224 0.00263 0.00039 3.10646 D72 -0.02190 -0.00001 -0.00124 0.00181 0.00057 -0.02133 D73 2.85105 0.00003 -0.00228 0.00475 0.00246 2.85351 D74 -0.29159 0.00002 -0.00314 0.00592 0.00278 -0.28881 D75 -0.30479 0.00002 -0.00333 0.00559 0.00226 -0.30253 D76 2.83576 0.00001 -0.00419 0.00677 0.00258 2.83834 D77 3.12864 0.00000 -0.00170 0.00278 0.00109 3.12973 D78 -0.02967 -0.00005 -0.00413 0.00570 0.00157 -0.02811 D79 -0.01191 0.00001 -0.00085 0.00161 0.00077 -0.01114 D80 3.11296 -0.00004 -0.00328 0.00452 0.00125 3.11420 D81 -3.13238 0.00001 0.00186 -0.00283 -0.00097 -3.13335 D82 0.00070 0.00003 0.00282 -0.00405 -0.00123 -0.00053 D83 0.00819 0.00000 0.00102 -0.00167 -0.00065 0.00753 D84 3.14127 0.00003 0.00198 -0.00290 -0.00091 3.14035 D85 0.00757 -0.00002 -0.00022 -0.00000 -0.00022 0.00734 D86 3.14014 -0.00003 -0.00080 0.00069 -0.00010 3.14004 D87 -3.11749 0.00003 0.00222 -0.00292 -0.00070 -3.11820 D88 0.01508 0.00002 0.00164 -0.00222 -0.00058 0.01450 D89 3.13832 0.00002 0.00132 -0.00195 -0.00064 3.13768 D90 0.00056 0.00002 0.00114 -0.00158 -0.00044 0.00012 D91 0.00571 0.00003 0.00186 -0.00261 -0.00075 0.00496 D92 -3.13205 0.00003 0.00168 -0.00224 -0.00055 -3.13260 D93 3.14120 -0.00001 -0.00114 0.00189 0.00075 -3.14123 D94 0.00400 -0.00003 -0.00203 0.00280 0.00077 0.00477 D95 -0.00422 -0.00001 -0.00097 0.00153 0.00056 -0.00367 D96 -3.14143 -0.00003 -0.00186 0.00244 0.00058 -3.14085 D97 -0.00021 -0.00000 -0.00012 0.00011 -0.00001 -0.00022 D98 -3.13325 -0.00003 -0.00107 0.00131 0.00025 -3.13300 D99 3.13698 0.00002 0.00077 -0.00079 -0.00002 3.13695 D100 0.00394 -0.00000 -0.00018 0.00041 0.00023 0.00417 D101 -3.11204 0.00009 0.00399 -0.00320 0.00079 -3.11125 D102 0.02492 0.00018 0.00065 0.00300 0.00366 0.02857 D103 0.00677 -0.00039 -0.00514 0.00197 -0.00316 0.00360 D104 -3.13946 -0.00029 -0.00847 0.00818 -0.00030 -3.13976 D105 -0.02252 0.00052 -0.00155 0.00756 0.00602 -0.01650 D106 3.11018 -0.00016 -0.00478 0.00414 -0.00063 3.10955 D107 -3.14105 0.00104 0.00775 0.00233 0.01007 -3.13098 D108 -0.00835 0.00036 0.00452 -0.00109 0.00342 -0.00493 D109 3.13776 0.00016 0.00243 -0.00140 0.00103 3.13879 D110 -0.00089 0.00014 0.00250 -0.00189 0.00061 -0.00028 D111 0.00081 0.00006 0.00579 -0.00763 -0.00184 -0.00103 D112 -3.13784 0.00004 0.00586 -0.00812 -0.00226 -3.14010 D113 3.14068 0.00014 0.00119 0.00028 0.00147 -3.14103 D114 0.00144 -0.00008 -0.00135 0.00098 -0.00037 0.00107 D115 -0.00386 0.00016 0.00113 0.00076 0.00189 -0.00197 D116 3.14008 -0.00006 -0.00141 0.00147 0.00005 3.14013 D117 0.00244 -0.00019 -0.00187 0.00018 -0.00169 0.00076 D118 -3.13916 -0.00034 -0.00244 -0.00112 -0.00355 3.14047 D119 -3.14153 0.00003 0.00072 -0.00053 0.00018 -3.14135 D120 0.00005 -0.00012 0.00014 -0.00182 -0.00169 -0.00164 D121 3.13655 -0.00073 -0.00418 -0.00338 -0.00755 3.12899 D122 0.00375 -0.00007 -0.00100 0.00001 -0.00099 0.00276 D123 -0.00504 -0.00059 -0.00362 -0.00211 -0.00573 -0.01077 D124 -3.13784 0.00007 -0.00044 0.00127 0.00084 -3.13700 Item Value Threshold Converged? Maximum Force 0.002832 0.000002 NO RMS Force 0.000604 0.000001 NO Maximum Displacement 0.376403 0.000006 NO RMS Displacement 0.096560 0.000004 NO Predicted change in Energy=-3.490709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974388 7.902628 6.667448 2 9 0 -2.004128 10.805491 2.875018 3 9 0 2.367177 9.487494 -0.038693 4 8 0 1.101999 8.423243 4.466911 5 7 0 1.138010 11.198480 5.047266 6 7 0 2.189725 10.932655 5.848657 7 7 0 2.708733 12.571917 4.384865 8 7 0 -0.482120 7.363534 6.502881 9 7 0 3.726059 4.226739 12.037012 10 6 0 3.104948 11.779324 5.416518 11 6 0 1.465237 12.170894 4.179429 12 6 0 -0.085983 10.421701 5.137246 13 6 0 -0.047377 9.188959 4.196173 14 6 0 -1.338567 8.332272 4.384291 15 6 0 -1.337518 7.118881 3.444773 16 6 0 -1.465845 7.864663 5.812427 17 6 0 -2.203864 7.205267 8.033385 18 6 0 -0.878918 6.992414 7.773518 19 6 0 2.949019 4.698668 11.319216 20 6 0 0.108129 6.407741 8.699658 21 6 0 -0.150231 6.337634 10.075777 22 6 0 0.775985 5.774058 10.939152 23 6 0 1.982658 5.279879 10.427568 24 6 0 2.258210 5.351077 9.057158 25 6 0 1.321732 5.913408 8.202646 26 6 0 0.066004 9.662872 2.752506 27 6 0 1.182034 9.338887 1.981385 28 6 0 1.278014 9.812477 0.682271 29 6 0 0.303080 10.606096 0.099639 30 6 0 -0.815924 10.933343 0.858620 31 6 0 -0.912075 10.458739 2.156334 32 1 0 4.087524 11.832268 5.863973 33 1 0 0.773127 12.555170 3.442812 34 1 0 0.958135 8.002160 5.334445 35 1 0 -2.200478 8.963117 4.154873 36 1 0 -2.763821 6.976796 8.928325 37 1 0 -1.073039 6.738292 10.480571 38 1 0 0.573671 5.722742 12.002820 39 1 0 3.194323 4.965612 8.669235 40 1 0 1.523660 5.965243 7.139127 41 1 0 1.968827 8.722465 2.396651 42 1 0 0.419706 10.955558 -0.919180 43 1 0 -1.611749 11.551052 0.459766 44 1 0 -0.932544 11.066302 4.898061 45 1 0 -0.171028 10.094566 6.174133 46 1 0 -0.461315 6.496636 3.638685 47 1 0 -2.236862 6.520488 3.602854 48 1 0 -1.317313 7.443108 2.401754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.873453 0.000000 3 F 8.718741 5.416192 0.000000 4 O 4.661581 4.225784 4.799352 0.000000 5 N 5.513570 3.840069 5.505026 2.835498 0.000000 6 N 6.043140 5.142674 6.064723 3.064231 1.348701 7 N 7.701319 5.254613 5.403536 4.449699 2.189126 8 N 2.555211 5.227328 7.444588 2.788833 4.410266 9 N 9.340255 12.651370 13.241781 9.044488 10.205867 10 C 7.317918 5.788803 5.962896 4.022044 2.083884 11 C 6.642184 3.949976 5.080028 3.776172 1.343803 12 C 4.126758 2.990694 5.803541 2.419604 1.452460 13 C 4.040945 2.861380 4.883983 1.407369 2.483481 14 C 2.841357 2.972825 5.884715 2.443658 3.845532 15 C 3.698545 3.789470 5.609780 2.949131 5.033821 16 C 1.734417 4.191251 7.180616 2.952330 4.298822 17 C 1.716334 6.293668 9.553085 5.013176 6.002564 18 C 2.538282 6.308800 8.820045 4.111563 5.402910 19 C 8.184806 11.538259 12.339914 8.014862 9.212202 20 C 3.983274 7.597912 9.536612 4.792304 6.111613 21 C 4.694867 8.674653 10.888594 6.113691 7.111492 22 C 6.069889 9.903262 11.697631 7.001026 8.016840 23 C 6.752008 10.171915 11.286917 6.796008 8.043066 24 C 6.292949 9.281003 9.992814 5.643172 7.178176 25 C 4.976995 7.960995 9.043601 4.505915 6.158098 26 C 5.260153 2.367706 3.621733 2.355663 2.961960 27 C 6.426342 3.619548 2.346778 2.650028 3.586035 28 C 7.586356 4.070217 1.345987 4.035400 4.581898 29 C 7.822190 3.614650 2.351788 4.947341 5.052429 30 C 6.898310 2.343936 3.609402 4.795706 4.629569 31 C 5.580053 1.352524 4.063860 3.679471 3.620435 32 H 8.121468 6.862677 6.580199 4.742002 3.125433 33 H 6.788836 3.331203 4.906375 4.269631 2.132608 34 H 4.153497 4.762609 5.749977 0.974999 3.214232 35 H 2.834892 2.251871 6.222896 3.360831 4.115667 36 H 2.452156 7.202678 10.631941 6.077910 6.936103 37 H 4.417093 8.674876 11.403864 6.613165 7.369045 38 H 6.768073 10.760862 12.743158 8.022578 8.870283 39 H 7.119425 9.731446 9.846807 5.830314 7.496382 40 H 4.920201 7.352273 8.039831 3.655175 5.649016 41 H 6.583860 4.511341 2.583574 2.264266 3.721111 42 H 8.854218 4.504822 2.592897 5.990669 6.014436 43 H 7.328240 2.557980 4.509833 5.762363 5.360096 44 H 4.160371 2.304131 6.144293 3.363185 2.080127 45 H 3.592600 3.840550 6.738711 2.707124 2.049887 46 H 4.179205 4.640009 5.519846 2.615669 5.162293 47 H 3.441800 4.352603 6.577322 3.938917 5.946401 48 H 4.599261 3.464290 4.869370 3.328455 5.208662 6 7 8 9 10 6 N 0.000000 7 N 2.258149 0.000000 8 N 4.506149 6.464888 0.000000 9 N 9.253398 11.368038 7.627245 0.000000 10 C 1.319555 1.359963 5.791929 10.062716 0.000000 11 C 2.201009 1.322613 5.683426 11.400111 2.091022 12 C 2.438447 3.605543 3.372576 10.025766 3.478962 13 C 3.282652 4.367625 2.973563 10.017046 4.258684 14 C 4.621168 5.861333 2.482011 10.053356 5.717734 15 C 5.724069 6.855036 3.184899 10.384164 6.733722 16 C 4.772533 6.451610 1.302142 8.884583 6.031042 17 C 6.161987 8.139179 2.309090 7.750138 7.480206 18 C 5.352304 7.448829 1.381918 6.857999 6.658915 19 C 8.328633 10.494332 6.486240 1.158335 9.219644 20 C 5.738998 7.961008 2.467340 5.383690 6.972363 21 C 6.667695 8.912151 3.732052 4.829901 7.868727 22 C 7.383963 9.638727 4.877475 3.507482 8.484501 23 C 7.277580 9.498171 5.081330 2.595932 8.283292 24 C 6.438414 8.612422 4.252496 3.506885 7.435965 25 C 5.611374 7.799677 2.871577 4.829907 6.734340 26 C 3.963418 4.255720 4.433137 11.364400 4.561964 27 C 4.302479 4.308133 5.207240 11.563813 4.631789 28 C 5.364472 4.834323 6.555524 12.888892 5.442360 29 C 6.059478 5.292900 7.220267 13.961155 6.123409 30 C 5.825323 5.248098 6.686751 13.804513 6.071520 31 C 4.845514 4.747855 5.353281 12.568926 5.339403 32 H 2.100281 2.153115 6.423350 9.802099 1.080959 33 H 3.229147 2.152746 6.155708 12.326509 3.151959 34 H 3.220097 4.984874 1.961484 8.175550 4.345401 35 H 5.101162 6.097268 3.320326 10.940075 6.137615 36 H 7.047751 9.049710 3.352388 7.703589 8.357004 37 H 7.049322 9.246113 4.069660 5.635756 8.277210 38 H 8.223658 10.464364 5.835771 3.489519 9.298867 39 H 6.676113 8.743426 4.894830 3.488638 7.550816 40 H 5.175339 7.255239 2.526496 5.644664 6.266689 41 H 4.104884 4.395309 4.971413 10.781279 4.444632 42 H 6.995506 5.998763 8.294752 14.969031 6.930382 43 H 6.623727 5.925802 7.438454 14.702734 6.846074 44 H 3.266505 3.973556 4.060642 10.929173 4.132620 45 H 2.526160 4.199020 2.768282 9.164717 3.760906 46 H 5.620520 6.893114 2.992585 9.654969 6.617077 47 H 6.641198 7.854313 3.492850 10.580771 7.712306 48 H 6.029709 6.815163 4.186063 11.341024 6.888248 11 12 13 14 15 11 C 0.000000 12 C 2.526534 0.000000 13 C 3.343683 1.551374 0.000000 14 C 4.757972 2.549827 1.560920 0.000000 15 C 5.823915 3.916558 2.552310 1.534606 0.000000 16 C 5.459079 2.983007 2.525488 1.508121 2.485648 17 C 7.278237 4.818557 4.828009 3.915963 4.670480 18 C 6.725265 4.397577 4.279447 3.673330 4.354806 19 C 10.440897 8.954390 8.937497 8.926346 9.286478 20 C 7.449037 5.370320 5.295351 4.941573 5.496311 21 C 8.450064 6.408808 6.535318 6.146848 6.781608 22 C 9.332118 7.483694 7.603107 7.347243 7.901971 23 C 9.316279 7.661926 7.631005 7.541143 7.947636 24 C 8.422051 6.824381 6.608650 6.607572 6.895887 25 C 7.440632 5.630546 5.353086 5.244801 5.582305 26 C 3.206889 2.507171 1.523687 2.531015 2.986804 27 C 3.596090 3.569287 2.537561 3.625005 3.663069 28 C 4.222239 4.698771 3.806960 4.768905 4.661318 29 C 4.521492 5.055972 4.348872 5.120891 5.103151 30 C 4.214617 4.370495 3.843540 4.412378 4.637927 31 C 3.560337 3.093483 2.553622 3.109268 3.604959 32 H 3.135083 4.464974 5.183246 6.624340 7.582850 33 H 1.081336 2.856723 3.545723 4.814405 5.831643 34 H 4.355405 2.642584 1.927488 2.507311 3.101784 35 H 4.871129 2.750202 2.165306 1.092469 2.156421 36 H 8.210700 5.780179 5.887784 4.951455 5.667793 37 H 8.698299 6.564519 6.822859 6.306814 7.051046 38 H 10.177377 8.345746 8.564117 8.276973 8.879303 39 H 8.663959 7.280403 6.953673 7.088176 7.243560 40 H 6.875560 5.143783 4.639125 4.624315 4.813052 41 H 3.914532 3.823677 2.742439 3.878378 3.821250 42 H 5.344716 6.100903 5.431931 6.172516 6.070585 43 H 4.867025 5.047991 4.689081 5.083018 5.350665 44 H 2.736039 1.090589 2.191023 2.811357 4.225894 45 H 3.311698 1.090589 2.178930 2.769902 4.202951 46 H 6.016743 4.218138 2.780421 2.166809 1.092026 47 H 6.779753 4.711698 3.502371 2.167980 1.091734 48 H 5.766686 4.227423 2.807253 2.172906 1.092438 16 17 18 19 20 16 C 0.000000 17 C 2.431487 0.000000 18 C 2.225125 1.366865 0.000000 19 C 7.735585 6.605447 5.699680 0.000000 20 C 3.596682 2.534813 1.474395 4.225360 0.000000 21 C 4.715805 3.023501 2.502023 3.719906 1.401916 22 C 5.973252 4.401288 3.774166 2.454178 2.421346 23 C 6.314492 5.192899 4.262086 1.437601 2.787760 24 C 5.542110 4.939254 3.766071 2.453520 2.422229 25 C 4.158261 3.758641 2.488226 3.719766 1.401506 26 C 3.865648 6.251384 5.764961 10.312303 6.779843 27 C 4.884822 7.255573 6.580446 10.575867 7.408110 28 C 6.135246 8.541657 7.930378 11.920063 8.788593 29 C 6.578791 8.988589 8.564125 12.952899 9.572070 30 C 5.863395 8.203791 7.959315 12.746373 9.100375 31 C 4.516957 6.840579 6.600701 11.491078 7.763150 32 H 6.825280 8.105371 7.192780 9.052299 7.300835 33 H 5.712173 7.652274 7.240754 11.335645 8.115882 34 H 2.474480 4.232913 3.216120 7.119983 3.819600 35 H 2.119852 4.258275 4.327214 9.799523 5.702165 36 H 3.490254 1.080124 2.210584 6.598694 2.936700 37 H 4.818151 2.735973 2.725876 4.586975 2.162422 38 H 6.860643 5.066458 4.648557 2.675505 3.405412 39 H 6.187328 5.878842 4.636974 2.674664 3.406649 40 H 3.782205 4.028870 2.688850 4.594453 2.152857 41 H 4.919382 7.175375 6.325616 9.836863 6.967642 42 H 7.643524 10.054661 9.641365 13.975851 10.644330 43 H 6.500902 8.751923 8.649230 13.626570 9.864454 44 H 3.372086 5.133624 4.986751 9.840961 6.102240 45 H 2.603814 3.992153 3.561248 8.082220 4.477598 46 H 2.757850 4.780379 4.185335 8.593813 5.093684 47 H 2.698793 4.483259 4.411480 9.473892 5.611515 48 H 3.439835 5.705946 5.408435 10.259370 6.539684 21 22 23 24 25 21 C 0.000000 22 C 1.385969 0.000000 23 C 2.406620 1.400711 0.000000 24 C 2.794900 2.432653 1.399650 0.000000 25 C 2.419765 2.793872 2.405921 1.386866 0.000000 26 C 8.045760 9.091100 9.043824 7.946444 6.733451 27 C 8.735081 9.649584 9.405028 8.193128 7.103346 28 C 10.116935 11.034693 10.770876 9.539581 8.471169 29 C 10.860414 11.877174 11.741196 10.567635 9.419007 30 C 10.320837 11.435449 11.461172 10.384027 9.148991 31 C 8.959994 10.096220 10.179066 9.152065 7.887194 32 H 8.117195 8.568875 8.257763 7.453097 6.939157 33 H 9.138192 10.108342 10.157737 9.253394 8.189627 34 H 5.145809 6.034099 5.865182 4.751529 3.566745 35 H 6.793658 8.065722 8.391160 7.547127 6.171804 36 H 2.925069 4.245024 5.258928 5.280185 4.283591 37 H 1.084416 2.135166 3.386305 3.879135 3.406509 38 H 2.148400 1.083954 2.159351 3.413610 3.877792 39 H 3.879027 3.413863 2.158386 1.084147 2.150028 40 H 3.400662 3.877597 3.390316 2.143737 1.083760 41 H 8.315455 9.115387 8.737689 7.470766 6.482215 42 H 11.938975 12.945845 12.782990 11.589548 10.461579 43 H 11.035553 12.202149 12.312775 11.284122 10.017012 44 H 7.055569 8.211071 8.518012 7.755178 6.523370 45 H 5.416438 6.501463 6.775786 6.059185 4.881115 46 H 6.446566 7.439748 7.317269 6.169925 4.934486 47 H 6.803396 7.965906 8.119124 7.163981 5.847241 48 H 7.840586 8.947334 8.943325 7.839347 6.553999 26 27 28 29 30 26 C 0.000000 27 C 1.394674 0.000000 28 C 2.403586 1.386072 0.000000 29 C 2.825523 2.432970 1.385564 0.000000 30 C 2.445138 2.791903 2.381599 1.391155 0.000000 31 C 1.394799 2.381169 2.717905 2.393389 1.385119 32 H 5.528121 5.452825 6.230805 7.003789 7.064377 33 H 3.056458 3.556325 3.924011 3.898287 3.439979 34 H 3.196916 3.616626 5.002229 5.883262 5.636677 35 H 2.755581 4.038148 4.988013 5.041041 4.082164 36 H 7.305043 8.331220 9.611188 10.026136 9.196125 37 H 8.341077 9.169766 10.534930 11.163215 10.499833 38 H 10.067306 10.671260 12.057233 12.868803 12.380409 39 H 8.176694 8.240279 9.537083 10.658909 10.616101 40 H 5.919431 6.172559 7.520143 8.519491 8.342687 41 H 2.152146 1.082343 2.145798 3.405737 3.874062 42 H 3.908634 3.407058 2.146618 1.083382 2.165143 43 H 3.411266 3.874818 3.379775 2.165457 1.083507 44 H 2.751385 3.995297 4.922553 4.976285 4.043311 45 H 3.456887 4.470007 5.686813 6.114402 5.419789 46 H 3.329928 3.677720 4.770791 5.476933 5.247749 47 H 3.987588 4.718197 5.632171 5.951135 5.387316 48 H 2.638928 3.165031 3.912320 4.234370 3.848946 31 32 33 34 35 31 C 0.000000 32 H 6.374100 0.000000 33 H 2.981603 4.167713 0.000000 34 H 4.430898 4.974253 4.933802 0.000000 35 H 2.809096 7.119832 4.717223 3.505947 0.000000 36 H 7.836629 8.939059 8.585983 5.274495 5.200834 37 H 9.119241 8.596102 9.315280 5.675001 6.799664 38 H 11.026804 9.346599 10.954250 7.057676 8.932313 39 H 9.458057 7.471163 9.527806 5.034083 8.090945 40 H 7.138105 6.528507 7.592969 2.779519 5.635799 41 H 3.372239 5.116842 4.148949 3.189196 4.531264 42 H 3.388105 7.760971 4.659468 6.936879 6.048238 43 H 2.135658 7.859150 3.948981 6.554497 4.549486 44 H 2.808312 5.169214 2.691429 3.626853 2.565808 45 H 4.101765 4.609889 3.795539 2.521556 3.078352 46 H 4.254269 7.356140 6.186117 2.675265 3.061808 47 H 4.399693 8.563031 6.745593 3.924508 2.504493 48 H 3.052618 7.775856 5.620224 3.753782 2.482707 36 37 38 39 40 36 H 0.000000 37 H 2.307617 0.000000 38 H 4.707868 2.461755 0.000000 39 H 6.293764 4.963236 4.307419 0.000000 40 H 4.754678 4.301825 4.961532 2.476209 0.000000 41 H 8.252762 8.862260 10.159886 7.413575 5.503773 42 H 11.087774 12.246140 13.942172 11.641119 9.542445 43 H 9.693688 11.129663 13.114395 11.569863 9.254508 44 H 6.026662 7.065113 9.016646 8.274733 6.089016 45 H 4.901901 5.533860 7.324003 6.622484 4.566672 46 H 5.788988 6.873428 8.463384 6.404230 4.059014 47 H 5.370898 6.978890 8.893533 7.588388 5.191825 48 H 6.701192 8.113182 9.935591 8.110128 5.718209 41 42 43 44 45 41 H 0.000000 42 H 4.287332 0.000000 43 H 4.957111 2.526443 0.000000 44 H 4.490944 5.973369 4.516056 0.000000 45 H 4.553131 7.169753 6.070503 1.775538 0.000000 46 H 3.521725 6.436793 6.080801 4.763394 4.411106 47 H 4.898106 6.868478 5.964591 4.903389 4.863452 48 H 3.526399 5.136451 4.553373 4.416687 4.751319 46 47 48 46 H 0.000000 47 H 1.776069 0.000000 48 H 1.777228 1.771847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343118 0.0721963 0.0649152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2104444295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.044495 -0.002098 0.000980 Rot= 0.999999 -0.000150 -0.000725 0.001116 Ang= -0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2414 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1286 226. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88074720 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000402401 0.000709860 -0.000236871 2 9 -0.000872191 0.000250274 0.000493824 3 9 -0.001701012 0.000509265 0.000881605 4 8 -0.002241963 0.000738846 0.000319947 5 7 -0.000730284 -0.001896147 0.001115961 6 7 -0.000318819 -0.000816737 0.000417081 7 7 -0.001597443 -0.000456366 -0.000428075 8 7 -0.000744219 0.000679768 0.000433293 9 7 -0.000724619 0.000606168 -0.000697909 10 6 -0.001441477 0.000321700 -0.000859866 11 6 0.002415000 0.001683515 0.000213024 12 6 0.001684719 0.000113058 -0.000372576 13 6 0.001010621 -0.000267043 0.000165776 14 6 0.000689557 0.000106172 0.000265830 15 6 -0.000114061 -0.000208456 0.000168924 16 6 0.000464416 -0.000473581 -0.000451417 17 6 0.000058961 -0.000125926 -0.000104544 18 6 0.000483969 -0.000154086 -0.000129829 19 6 0.001034556 -0.001003405 0.001131332 20 6 0.000405013 -0.000063935 0.000164822 21 6 0.000617530 -0.000403441 -0.000848332 22 6 0.000297460 0.000027850 -0.001128185 23 6 0.000219829 0.000050731 0.000224605 24 6 -0.001168655 0.000397650 0.000660069 25 6 -0.000655239 0.000212223 0.000266725 26 6 0.000103170 0.000134565 -0.000618793 27 6 -0.000267129 -0.000101911 0.000263174 28 6 0.001711951 -0.000361303 -0.001200464 29 6 0.000052051 -0.000144552 -0.000020295 30 6 0.000091838 -0.000149382 0.000220202 31 6 0.000810625 0.000310647 -0.000353158 32 1 -0.000220529 -0.000018173 -0.000115214 33 1 0.000179175 -0.000081082 -0.000362352 34 1 0.001001818 -0.000410810 -0.000300510 35 1 -0.000259169 0.000462553 -0.000120399 36 1 0.000206208 -0.000086450 -0.000158023 37 1 -0.000167493 0.000241863 -0.000144596 38 1 0.000398014 -0.000155744 0.000060828 39 1 0.000049658 -0.000011354 0.000352369 40 1 -0.000293491 0.000232881 -0.000113386 41 1 -0.000016120 0.000205133 0.000220236 42 1 0.000191269 -0.000089085 0.000090260 43 1 -0.000149959 -0.000006156 0.000135109 44 1 -0.000295852 0.000205844 -0.000470306 45 1 0.000064097 -0.000397274 0.000696165 46 1 0.000211899 0.000202588 0.000002797 47 1 -0.000117712 -0.000335752 0.000069962 48 1 0.000046430 -0.000185002 0.000201180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415000 RMS 0.000641817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002572977 RMS 0.000441871 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= -2.09D-04 DEPred=-3.49D-04 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 4.2426D-01 7.1203D-01 Trust test= 6.00D-01 RLast= 2.37D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00257 0.00309 0.00401 0.00617 0.00758 Eigenvalues --- 0.01076 0.01106 0.01178 0.01389 0.01505 Eigenvalues --- 0.01597 0.01690 0.01722 0.01740 0.01794 Eigenvalues --- 0.02026 0.02099 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02199 0.02208 0.02209 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02288 0.02369 0.02470 Eigenvalues --- 0.02533 0.02566 0.02624 0.04249 0.04552 Eigenvalues --- 0.04824 0.05342 0.05407 0.05614 0.05652 Eigenvalues --- 0.05879 0.06591 0.07380 0.09432 0.12623 Eigenvalues --- 0.15668 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16048 0.16441 0.16671 Eigenvalues --- 0.17534 0.18540 0.19432 0.21997 0.22135 Eigenvalues --- 0.22369 0.22811 0.23278 0.23544 0.23732 Eigenvalues --- 0.23750 0.24393 0.24633 0.24929 0.24978 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25105 Eigenvalues --- 0.26735 0.27087 0.28178 0.28968 0.29015 Eigenvalues --- 0.30672 0.31167 0.33162 0.33957 0.34516 Eigenvalues --- 0.34536 0.34627 0.34724 0.34791 0.34941 Eigenvalues --- 0.35311 0.35392 0.35492 0.35499 0.35531 Eigenvalues --- 0.35550 0.35604 0.35727 0.35809 0.36032 Eigenvalues --- 0.36130 0.39511 0.40106 0.41937 0.42559 Eigenvalues --- 0.43065 0.43155 0.44818 0.45768 0.46609 Eigenvalues --- 0.46741 0.46851 0.46887 0.47056 0.47475 Eigenvalues --- 0.47857 0.48068 0.48355 0.49665 0.52315 Eigenvalues --- 0.52541 0.53933 0.54179 0.57102 0.60221 Eigenvalues --- 0.64257 0.65165 1.29892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.35989251D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47487 0.27462 0.27620 -0.02568 Iteration 1 RMS(Cart)= 0.04255172 RMS(Int)= 0.00017515 Iteration 2 RMS(Cart)= 0.00053168 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27757 0.00003 0.00188 -0.00082 0.00106 3.27864 R2 3.24340 0.00041 0.00039 0.00064 0.00103 3.24443 R3 2.55590 0.00103 0.00085 0.00059 0.00145 2.55735 R4 2.54355 -0.00197 -0.00231 -0.00082 -0.00314 2.54041 R5 2.65954 -0.00119 -0.00201 -0.00060 -0.00262 2.65692 R6 1.84248 -0.00024 -0.00144 0.00027 -0.00117 1.84131 R7 2.54868 -0.00100 0.00048 -0.00133 -0.00085 2.54783 R8 2.53942 0.00130 0.00107 0.00111 0.00218 2.54160 R9 2.74475 -0.00211 -0.00241 -0.00152 -0.00394 2.74082 R10 2.49360 -0.00005 -0.00017 -0.00002 -0.00018 2.49341 R11 2.56996 -0.00035 -0.00009 -0.00033 -0.00042 2.56954 R12 2.49938 -0.00257 -0.00127 -0.00200 -0.00327 2.49611 R13 2.46069 -0.00065 -0.00104 -0.00001 -0.00106 2.45963 R14 2.61145 -0.00071 -0.00022 -0.00056 -0.00078 2.61066 R15 2.18894 -0.00117 -0.00027 -0.00034 -0.00061 2.18833 R16 2.04272 -0.00025 0.00001 -0.00047 -0.00046 2.04226 R17 2.04343 0.00010 0.00022 -0.00000 0.00022 2.04365 R18 2.93167 -0.00117 -0.00032 -0.00126 -0.00158 2.93009 R19 2.06091 0.00045 0.00011 0.00083 0.00094 2.06185 R20 2.06091 0.00078 0.00062 0.00040 0.00102 2.06194 R21 2.94971 -0.00085 -0.00138 0.00024 -0.00114 2.94857 R22 2.87935 0.00006 0.00123 -0.00102 0.00021 2.87956 R23 2.89998 0.00014 -0.00005 0.00016 0.00012 2.90010 R24 2.84994 -0.00089 -0.00110 -0.00048 -0.00158 2.84836 R25 2.06447 0.00050 0.00043 0.00027 0.00070 2.06516 R26 2.06363 0.00005 -0.00009 -0.00003 -0.00012 2.06351 R27 2.06308 0.00029 0.00007 0.00041 0.00048 2.06356 R28 2.06441 -0.00025 0.00002 -0.00024 -0.00022 2.06419 R29 2.58300 0.00001 0.00005 -0.00005 0.00000 2.58300 R30 2.04114 -0.00022 -0.00006 -0.00031 -0.00037 2.04077 R31 2.78620 -0.00009 -0.00022 0.00011 -0.00010 2.78610 R32 2.71667 0.00064 0.00015 0.00075 0.00090 2.71758 R33 2.64924 -0.00098 -0.00036 -0.00093 -0.00130 2.64794 R34 2.64846 -0.00123 -0.00032 -0.00121 -0.00153 2.64693 R35 2.61910 0.00016 -0.00027 0.00030 0.00003 2.61913 R36 2.04925 0.00018 0.00021 0.00015 0.00037 2.04962 R37 2.64696 -0.00094 -0.00007 -0.00105 -0.00112 2.64584 R38 2.04838 -0.00001 0.00013 -0.00007 0.00006 2.04844 R39 2.64496 -0.00068 -0.00017 -0.00071 -0.00088 2.64408 R40 2.62080 0.00031 -0.00023 0.00045 0.00022 2.62102 R41 2.04874 -0.00008 0.00013 -0.00018 -0.00005 2.04869 R42 2.04801 0.00007 0.00005 0.00003 0.00009 2.04809 R43 2.63555 -0.00038 0.00006 -0.00052 -0.00046 2.63510 R44 2.63579 -0.00002 -0.00012 0.00012 0.00001 2.63580 R45 2.61930 0.00013 0.00045 -0.00013 0.00032 2.61962 R46 2.04533 -0.00004 -0.00010 0.00008 -0.00001 2.04532 R47 2.61834 -0.00021 0.00030 -0.00030 -0.00001 2.61833 R48 2.62890 0.00022 -0.00017 0.00030 0.00014 2.62904 R49 2.04730 -0.00009 0.00003 -0.00015 -0.00012 2.04718 R50 2.61750 -0.00030 -0.00020 -0.00021 -0.00041 2.61709 R51 2.04753 0.00006 0.00006 0.00005 0.00011 2.04764 A1 1.56376 -0.00051 -0.00065 -0.00050 -0.00116 1.56261 A2 1.86047 0.00202 0.00327 0.00315 0.00642 1.86689 A3 1.91396 0.00032 -0.00131 0.00186 0.00056 1.91452 A4 2.11171 -0.00027 -0.00130 -0.00093 -0.00222 2.10949 A5 2.25520 -0.00005 0.00229 -0.00079 0.00151 2.25671 A6 1.79241 -0.00125 0.00178 -0.00419 -0.00241 1.79000 A7 1.78752 -0.00037 0.00192 -0.00306 -0.00115 1.78637 A8 1.95409 0.00034 -0.00043 0.00095 0.00052 1.95461 A9 2.00458 0.00114 -0.00208 0.00468 0.00260 2.00718 A10 2.12507 -0.00056 0.00128 -0.00246 -0.00118 2.12389 A11 2.15351 -0.00057 0.00080 -0.00221 -0.00142 2.15209 A12 1.92627 0.00016 -0.00031 0.00070 0.00039 1.92666 A13 2.14269 0.00012 -0.00065 0.00089 0.00025 2.14294 A14 2.21408 -0.00028 0.00100 -0.00157 -0.00057 2.21351 A15 1.94594 -0.00007 -0.00186 0.00114 -0.00073 1.94522 A16 1.90123 0.00012 0.00228 -0.00069 0.00159 1.90282 A17 1.85984 0.00000 0.00027 -0.00109 -0.00082 1.85902 A18 1.93472 -0.00021 -0.00143 -0.00066 -0.00210 1.93262 A19 1.91806 -0.00000 0.00083 -0.00027 0.00056 1.91862 A20 1.90210 0.00018 0.00003 0.00159 0.00162 1.90373 A21 1.91342 0.00032 0.00086 0.00001 0.00088 1.91430 A22 1.93239 0.00003 -0.00283 0.00174 -0.00109 1.93131 A23 1.86578 -0.00022 0.00157 -0.00174 -0.00017 1.86560 A24 1.92029 -0.00073 -0.00117 0.00056 -0.00061 1.91968 A25 1.90652 0.00000 -0.00047 -0.00073 -0.00120 1.90532 A26 1.92458 0.00062 0.00214 0.00006 0.00220 1.92678 A27 1.93864 0.00045 -0.00062 0.00054 -0.00008 1.93856 A28 1.93276 -0.00066 -0.00434 0.00139 -0.00295 1.92981 A29 1.88640 0.00002 0.00163 -0.00064 0.00099 1.88739 A30 1.91203 0.00003 0.00073 -0.00161 -0.00087 1.91116 A31 1.90557 0.00014 0.00217 0.00072 0.00289 1.90846 A32 1.88738 0.00002 0.00053 -0.00039 0.00014 1.88752 A33 1.92024 -0.00039 -0.00158 -0.00045 -0.00203 1.91821 A34 1.92215 0.00025 0.00077 0.00085 0.00161 1.92377 A35 1.92823 0.00019 0.00027 -0.00004 0.00022 1.92845 A36 1.89963 0.00005 0.00055 -0.00008 0.00047 1.90010 A37 1.90055 -0.00003 -0.00040 -0.00061 -0.00101 1.89955 A38 1.89248 -0.00007 0.00041 0.00033 0.00074 1.89322 A39 1.98680 0.00025 0.00050 0.00000 0.00052 1.98732 A40 2.13346 -0.00004 -0.00117 0.00049 -0.00065 2.13282 A41 2.16240 -0.00020 0.00087 -0.00054 0.00035 2.16275 A42 1.92531 0.00023 -0.00013 0.00078 0.00065 1.92596 A43 2.10901 0.00002 0.00108 -0.00028 0.00080 2.10982 A44 2.24863 -0.00025 -0.00096 -0.00047 -0.00143 2.24720 A45 1.99470 -0.00031 0.00073 -0.00124 -0.00051 1.99419 A46 2.08499 -0.00005 -0.00062 0.00051 -0.00011 2.08489 A47 2.20341 0.00036 -0.00011 0.00072 0.00061 2.20402 A48 2.10953 0.00030 0.00052 0.00039 0.00091 2.11043 A49 2.09072 0.00002 -0.00040 0.00040 0.00000 2.09072 A50 2.08294 -0.00032 -0.00012 -0.00079 -0.00091 2.08203 A51 2.10442 0.00025 0.00006 0.00054 0.00060 2.10502 A52 2.09990 -0.00038 -0.00055 -0.00085 -0.00140 2.09850 A53 2.07875 0.00012 0.00047 0.00030 0.00077 2.07952 A54 2.08478 0.00041 0.00052 0.00067 0.00119 2.08597 A55 2.10111 0.00023 0.00066 0.00070 0.00136 2.10247 A56 2.09727 -0.00064 -0.00118 -0.00137 -0.00255 2.09472 A57 2.08885 0.00035 0.00027 0.00059 0.00086 2.08972 A58 2.08921 0.00059 0.00078 0.00095 0.00172 2.09094 A59 2.10511 -0.00094 -0.00105 -0.00154 -0.00259 2.10253 A60 2.08399 0.00065 0.00084 0.00112 0.00196 2.08595 A61 2.09699 -0.00067 -0.00115 -0.00139 -0.00254 2.09445 A62 2.10220 0.00003 0.00031 0.00027 0.00058 2.10278 A63 2.10508 -0.00005 -0.00027 0.00001 -0.00026 2.10483 A64 2.08573 -0.00036 -0.00093 -0.00073 -0.00165 2.08407 A65 2.09234 0.00041 0.00120 0.00072 0.00192 2.09426 A66 2.10733 -0.00021 0.00040 -0.00142 -0.00102 2.10631 A67 2.12972 -0.00008 -0.00046 0.00065 0.00019 2.12990 A68 2.04582 0.00028 0.00003 0.00065 0.00068 2.04650 A69 2.08777 -0.00004 0.00034 -0.00022 0.00012 2.08789 A70 2.09655 -0.00017 -0.00091 -0.00024 -0.00114 2.09541 A71 2.09886 0.00021 0.00057 0.00045 0.00102 2.09988 A72 2.06641 0.00032 0.00106 0.00023 0.00129 2.06770 A73 2.07423 -0.00017 -0.00014 -0.00025 -0.00039 2.07384 A74 2.14254 -0.00015 -0.00092 0.00002 -0.00090 2.14164 A75 2.06157 0.00008 0.00068 0.00001 0.00069 2.06226 A76 2.09955 -0.00025 -0.00143 -0.00025 -0.00168 2.09787 A77 2.12207 0.00017 0.00074 0.00025 0.00099 2.12306 A78 2.07874 0.00003 -0.00016 0.00018 0.00002 2.07876 A79 2.12243 0.00018 0.00076 0.00025 0.00100 2.12343 A80 2.08201 -0.00021 -0.00059 -0.00043 -0.00102 2.08099 A81 2.07757 0.00017 0.00016 0.00072 0.00088 2.07844 A82 2.05560 0.00004 -0.00016 -0.00011 -0.00027 2.05533 A83 2.14992 -0.00021 0.00003 -0.00063 -0.00060 2.14931 A84 3.14173 -0.00002 -0.00141 0.00331 0.00190 3.14364 A85 3.14589 -0.00025 -0.00200 -0.00405 -0.00606 3.13983 D1 0.00537 -0.00027 -0.00314 -0.00291 -0.00604 -0.00067 D2 3.11354 -0.00001 0.00619 -0.00438 0.00183 3.11536 D3 0.00370 0.00021 0.00172 0.00282 0.00454 0.00824 D4 -3.11663 0.00012 0.00212 0.00150 0.00362 -3.11300 D5 1.23645 -0.00022 -0.02687 0.00658 -0.02028 1.21617 D6 -0.88541 0.00046 -0.02413 0.00474 -0.01939 -0.90481 D7 -2.98217 -0.00017 -0.02607 0.00474 -0.02134 -3.00350 D8 0.00600 0.00005 0.00022 0.00125 0.00147 0.00746 D9 3.08102 0.00005 -0.00391 0.00330 -0.00064 3.08038 D10 -0.00803 -0.00002 0.00024 -0.00119 -0.00095 -0.00898 D11 -3.13271 -0.00022 -0.00292 -0.00252 -0.00545 -3.13816 D12 -3.07595 -0.00000 0.00504 -0.00347 0.00157 -3.07438 D13 0.08254 -0.00021 0.00188 -0.00480 -0.00293 0.07962 D14 -1.56547 -0.00010 -0.00540 0.00039 -0.00501 -1.57047 D15 2.57708 0.00013 -0.00392 0.00095 -0.00297 2.57411 D16 0.52742 -0.00014 -0.00529 0.00003 -0.00525 0.52217 D17 1.49519 -0.00009 -0.01065 0.00299 -0.00765 1.48754 D18 -0.64545 0.00014 -0.00917 0.00356 -0.00562 -0.65107 D19 -2.69511 -0.00013 -0.01053 0.00264 -0.00789 -2.70300 D20 -0.00222 -0.00009 -0.00062 -0.00096 -0.00158 -0.00380 D21 3.13133 0.00001 -0.00025 0.00023 -0.00002 3.13131 D22 -0.00238 0.00008 0.00075 0.00029 0.00104 -0.00134 D23 -3.13578 -0.00002 0.00038 -0.00093 -0.00055 -3.13633 D24 0.00613 -0.00004 -0.00056 0.00053 -0.00003 0.00610 D25 3.12996 0.00018 0.00275 0.00196 0.00471 3.13466 D26 -0.01284 0.00024 0.00362 0.00212 0.00574 -0.00709 D27 -3.12037 -0.00003 -0.00586 0.00360 -0.00226 -3.12263 D28 0.01599 -0.00008 -0.00227 0.00012 -0.00215 0.01384 D29 -3.13839 -0.00008 -0.00224 -0.00061 -0.00285 -3.14124 D30 0.95188 -0.00000 0.00522 -0.01446 -0.00924 0.94264 D31 3.08099 -0.00024 0.00150 -0.01192 -0.01041 3.07058 D32 -1.08722 0.00008 0.00311 -0.01195 -0.00884 -1.09606 D33 3.07320 -0.00004 0.00586 -0.01503 -0.00917 3.06403 D34 -1.08087 -0.00027 0.00214 -0.01248 -0.01034 -1.09121 D35 1.03410 0.00004 0.00374 -0.01251 -0.00877 1.02533 D36 -1.10630 0.00004 0.00552 -0.01364 -0.00813 -1.11443 D37 1.02282 -0.00019 0.00180 -0.01110 -0.00930 1.01351 D38 3.13779 0.00012 0.00340 -0.01113 -0.00773 3.13006 D39 -1.04214 0.00049 0.02710 0.00783 0.03493 -1.00722 D40 1.08656 0.00039 0.02464 0.00711 0.03174 1.11830 D41 -3.13220 0.00004 0.02377 0.00704 0.03081 -3.10139 D42 3.12323 0.00056 0.02864 0.00630 0.03494 -3.12501 D43 -1.03125 0.00046 0.02619 0.00557 0.03175 -0.99950 D44 1.03317 0.00011 0.02532 0.00550 0.03082 1.06399 D45 1.01911 0.00063 0.02862 0.00680 0.03542 1.05453 D46 -3.13537 0.00052 0.02616 0.00607 0.03223 -3.10315 D47 -1.07095 0.00017 0.02529 0.00600 0.03130 -1.03965 D48 -0.02277 -0.00000 -0.00560 0.01313 0.00752 -0.01524 D49 -3.13631 0.00010 -0.00446 0.01778 0.01332 -3.12299 D50 2.04630 0.00025 -0.00395 0.01177 0.00783 2.05413 D51 -1.06724 0.00036 -0.00281 0.01643 0.01362 -1.05362 D52 -2.12453 -0.00025 -0.00436 0.01205 0.00769 -2.11684 D53 1.04512 -0.00015 -0.00322 0.01670 0.01348 1.05860 D54 1.02819 -0.00042 -0.00632 -0.00401 -0.01033 1.01786 D55 3.12219 -0.00044 -0.00615 -0.00387 -0.01002 3.11217 D56 -1.07081 -0.00025 -0.00498 -0.00294 -0.00792 -1.07873 D57 -1.11254 0.00009 -0.00094 -0.00502 -0.00596 -1.11850 D58 0.98146 0.00007 -0.00077 -0.00488 -0.00565 0.97581 D59 3.07165 0.00026 0.00040 -0.00395 -0.00355 3.06810 D60 3.10679 -0.00003 -0.00330 -0.00402 -0.00733 3.09947 D61 -1.08240 -0.00005 -0.00313 -0.00388 -0.00701 -1.08941 D62 1.00779 0.00013 -0.00196 -0.00295 -0.00491 1.00288 D63 2.39008 -0.00026 0.00010 -0.00523 -0.00513 2.38496 D64 -0.78835 0.00004 0.01037 -0.00683 0.00354 -0.78480 D65 -1.74888 -0.00011 -0.00305 -0.00472 -0.00778 -1.75666 D66 1.35588 0.00019 0.00722 -0.00632 0.00089 1.35677 D67 0.32626 0.00009 0.00030 -0.00501 -0.00471 0.32154 D68 -2.85217 0.00039 0.01057 -0.00661 0.00396 -2.84821 D69 -0.01169 -0.00012 -0.00012 -0.00228 -0.00240 -0.01409 D70 -3.13948 -0.00011 -0.00014 -0.00149 -0.00163 -3.14111 D71 3.10646 -0.00002 -0.00053 -0.00082 -0.00135 3.10510 D72 -0.02133 -0.00001 -0.00055 -0.00004 -0.00058 -0.02192 D73 2.85351 0.00002 -0.00197 0.00167 -0.00030 2.85321 D74 -0.28881 0.00002 -0.00232 0.00165 -0.00067 -0.28947 D75 -0.30253 0.00001 -0.00194 0.00084 -0.00110 -0.30364 D76 2.83834 0.00001 -0.00228 0.00081 -0.00147 2.83686 D77 3.12973 -0.00001 -0.00100 0.00018 -0.00082 3.12891 D78 -0.02811 -0.00007 -0.00174 -0.00092 -0.00266 -0.03077 D79 -0.01114 -0.00001 -0.00065 0.00020 -0.00045 -0.01160 D80 3.11420 -0.00007 -0.00140 -0.00090 -0.00230 3.11191 D81 -3.13335 0.00002 0.00096 0.00004 0.00100 -3.13235 D82 -0.00053 0.00005 0.00134 0.00044 0.00178 0.00125 D83 0.00753 0.00001 0.00062 0.00001 0.00063 0.00817 D84 3.14035 0.00004 0.00100 0.00042 0.00142 -3.14141 D85 0.00734 -0.00001 0.00008 -0.00035 -0.00026 0.00708 D86 3.14004 -0.00003 -0.00006 -0.00061 -0.00068 3.13936 D87 -3.11820 0.00005 0.00083 0.00075 0.00158 -3.11662 D88 0.01450 0.00004 0.00068 0.00048 0.00116 0.01566 D89 3.13768 0.00003 0.00073 0.00019 0.00092 3.13860 D90 0.00012 0.00003 0.00053 0.00029 0.00082 0.00094 D91 0.00496 0.00004 0.00087 0.00044 0.00131 0.00627 D92 -3.13260 0.00004 0.00067 0.00055 0.00121 -3.13139 D93 -3.14123 -0.00002 -0.00076 0.00003 -0.00074 3.14122 D94 0.00477 -0.00004 -0.00093 -0.00050 -0.00143 0.00334 D95 -0.00367 -0.00002 -0.00057 -0.00008 -0.00064 -0.00431 D96 -3.14085 -0.00004 -0.00073 -0.00061 -0.00134 3.14099 D97 -0.00022 -0.00000 -0.00001 -0.00008 -0.00009 -0.00031 D98 -3.13300 -0.00003 -0.00039 -0.00047 -0.00086 -3.13386 D99 3.13695 0.00002 0.00015 0.00045 0.00060 3.13756 D100 0.00417 -0.00001 -0.00023 0.00006 -0.00017 0.00400 D101 -3.11125 0.00000 0.00073 0.00120 0.00193 -3.10932 D102 0.02857 -0.00006 -0.00111 0.00086 -0.00025 0.02832 D103 0.00360 -0.00010 -0.00036 -0.00324 -0.00360 0.00000 D104 -3.13976 -0.00016 -0.00221 -0.00357 -0.00578 3.13764 D105 -0.01650 -0.00008 -0.00313 0.00096 -0.00218 -0.01868 D106 3.10955 0.00001 -0.00115 -0.00094 -0.00209 3.10746 D107 -3.13098 0.00003 -0.00203 0.00549 0.00345 -3.12753 D108 -0.00493 0.00012 -0.00005 0.00359 0.00354 -0.00139 D109 3.13879 0.00006 0.00027 0.00147 0.00174 3.14053 D110 -0.00028 0.00003 0.00068 0.00075 0.00143 0.00115 D111 -0.00103 0.00011 0.00212 0.00180 0.00393 0.00290 D112 -3.14010 0.00008 0.00253 0.00109 0.00362 -3.13648 D113 -3.14103 0.00002 -0.00015 0.00088 0.00074 -3.14030 D114 0.00107 -0.00003 -0.00010 -0.00084 -0.00094 0.00014 D115 -0.00197 0.00005 -0.00055 0.00160 0.00105 -0.00092 D116 3.14013 -0.00000 -0.00051 -0.00012 -0.00063 3.13951 D117 0.00076 -0.00003 0.00012 -0.00132 -0.00120 -0.00044 D118 3.14047 -0.00002 0.00079 -0.00201 -0.00122 3.13926 D119 -3.14135 0.00001 0.00007 0.00042 0.00050 -3.14086 D120 -0.00164 0.00003 0.00074 -0.00026 0.00048 -0.00116 D121 3.12899 0.00004 0.00214 -0.00317 -0.00104 3.12796 D122 0.00276 -0.00005 0.00017 -0.00130 -0.00113 0.00163 D123 -0.01077 0.00002 0.00148 -0.00251 -0.00102 -0.01179 D124 -3.13700 -0.00007 -0.00048 -0.00064 -0.00112 -3.13812 Item Value Threshold Converged? Maximum Force 0.002573 0.000002 NO RMS Force 0.000442 0.000001 NO Maximum Displacement 0.161516 0.000006 NO RMS Displacement 0.042631 0.000004 NO Predicted change in Energy=-1.195436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976623 7.891163 6.640521 2 9 0 -2.000929 10.831820 2.914209 3 9 0 2.322888 9.535311 -0.078752 4 8 0 1.105166 8.392885 4.418577 5 7 0 1.151062 11.146703 5.062258 6 7 0 2.199227 10.860550 5.860536 7 7 0 2.731431 12.518453 4.420184 8 7 0 -0.481286 7.359731 6.490836 9 7 0 3.724019 4.293807 12.067910 10 6 0 3.119271 11.708131 5.440898 11 6 0 1.487001 12.129720 4.208020 12 6 0 -0.075489 10.376557 5.140008 13 6 0 -0.045436 9.163311 4.174970 14 6 0 -1.333584 8.302498 4.360071 15 6 0 -1.318552 7.080322 3.432027 16 6 0 -1.464690 7.846388 5.790695 17 6 0 -2.208099 7.207418 8.015124 18 6 0 -0.880949 6.998907 7.763089 19 6 0 2.944622 4.752012 11.344317 20 6 0 0.105441 6.427710 8.698208 21 6 0 -0.156155 6.369188 10.073558 22 6 0 0.769423 5.817227 10.945107 23 6 0 1.979377 5.322325 10.443696 24 6 0 2.257476 5.383148 9.073776 25 6 0 1.322109 5.934010 8.210430 26 6 0 0.054814 9.667438 2.740478 27 6 0 1.159868 9.351564 1.950843 28 6 0 1.246886 9.853562 0.661619 29 6 0 0.273259 10.669691 0.108665 30 6 0 -0.833620 10.991573 0.887591 31 6 0 -0.920688 10.488423 2.174919 32 1 0 4.101662 11.747676 5.889552 33 1 0 0.800216 12.526909 3.473101 34 1 0 0.983500 7.966708 5.286325 35 1 0 -2.197691 8.927580 4.121563 36 1 0 -2.769644 6.983253 8.909921 37 1 0 -1.081391 6.771977 10.471151 38 1 0 0.565485 5.775042 12.008899 39 1 0 3.196989 4.998197 8.693721 40 1 0 1.526493 5.978478 7.147000 41 1 0 1.945801 8.720811 2.345697 42 1 0 0.383632 11.041028 -0.903022 43 1 0 -1.627445 11.626860 0.512935 44 1 0 -0.920137 11.029147 4.913813 45 1 0 -0.159037 10.029617 6.171134 46 1 0 -0.434969 6.471228 3.633686 47 1 0 -2.211047 6.472336 3.594016 48 1 0 -1.299015 7.394620 2.386079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.714165 5.416101 0.000000 4 O 4.674373 4.226033 4.797286 0.000000 5 N 5.488828 3.827311 5.513597 2.828417 0.000000 6 N 6.017895 5.130592 6.086600 3.060325 1.348251 7 N 7.676170 5.244800 5.413546 4.434530 2.188956 8 N 2.555686 5.211235 7.466996 2.806866 4.364235 9 N 9.343239 12.621841 13.303305 9.064939 10.132198 10 C 7.291657 5.776549 5.985141 4.011560 2.081446 11 C 6.618638 3.940070 5.079969 3.762190 1.344955 12 C 4.104303 2.978047 5.804771 2.418546 1.450378 13 C 4.035983 2.863108 4.882776 1.405983 2.480470 14 C 2.840638 2.988869 5.881562 2.441126 3.841358 15 C 3.701500 3.848053 5.622511 2.927543 5.029125 16 C 1.734979 4.180254 7.186697 2.964039 4.273740 17 C 1.716878 6.260874 9.563460 5.031720 5.959979 18 C 2.539317 6.281498 8.842647 4.132020 5.350492 19 C 8.187864 11.510398 12.399719 8.037750 9.141837 20 C 3.984330 7.568858 9.571274 4.814208 6.048334 21 C 4.696508 8.635655 10.919679 6.137189 7.046033 22 C 6.071535 9.864903 11.737243 7.024409 7.947130 23 C 6.754629 10.143498 11.339717 6.818698 7.973039 24 C 6.293383 9.260794 10.050548 5.661909 7.108796 25 C 4.977365 7.942360 9.092936 4.524520 6.091996 26 C 5.249295 2.368976 3.620729 2.354515 2.963216 27 C 6.421558 3.620755 2.346409 2.647975 3.592145 28 C 7.578675 4.071787 1.344327 4.033410 4.587703 29 C 7.806862 3.615148 2.350091 4.944822 5.053332 30 C 6.877587 2.344208 3.608056 4.793739 4.625027 31 C 5.560057 1.353289 4.063034 3.678229 3.614167 32 H 8.095602 6.850772 6.609028 4.732587 3.122760 33 H 6.766624 3.321460 4.887111 4.251714 2.133889 34 H 4.185944 4.768921 5.747915 0.974379 3.192280 35 H 2.833028 2.263305 6.200615 3.359015 4.125962 36 H 2.453022 7.165957 10.641575 6.096998 6.892804 37 H 4.417941 8.627585 11.424779 6.636416 7.306037 38 H 6.770818 10.717783 12.780431 8.047195 8.800765 39 H 7.120279 9.718656 9.914925 5.846066 7.428154 40 H 4.918632 7.342626 8.093010 3.667584 5.585485 41 H 6.585142 4.511790 2.585258 2.260760 3.727770 42 H 8.838440 4.505681 2.589849 5.987712 6.015371 43 H 7.302262 2.556892 4.508859 5.760191 5.352289 44 H 4.130085 2.281548 6.137953 3.361099 2.079836 45 H 3.568207 3.826702 6.742801 2.710823 2.047888 46 H 4.185366 4.688778 5.547664 2.584731 5.139686 47 H 3.446792 4.417170 6.589963 3.919908 5.942156 48 H 4.600131 3.547668 4.876078 3.302676 5.219477 6 7 8 9 10 6 N 0.000000 7 N 2.259756 0.000000 8 N 4.454006 6.420402 0.000000 9 N 9.163984 11.274650 7.628121 0.000000 10 C 1.319458 1.359742 5.742383 9.962691 0.000000 11 C 2.202014 1.320883 5.642535 11.321822 2.088547 12 C 2.434696 3.603424 3.330262 9.971556 3.474207 13 C 3.280285 4.362121 2.967508 10.010962 4.253711 14 C 4.612568 5.856812 2.481004 10.052847 5.709154 15 C 5.706361 6.852159 3.183614 10.381265 6.719111 16 C 4.744928 6.427591 1.301582 8.885210 6.004008 17 C 6.116548 8.095039 2.308362 7.752691 7.433972 18 C 5.293344 7.395248 1.381504 6.859649 6.600843 19 C 8.242676 10.407050 6.487937 1.158014 9.125155 20 C 5.664486 7.892684 2.466861 5.385401 6.897542 21 C 6.593157 8.838113 3.731324 4.831190 7.790652 22 C 7.302898 9.556701 4.876897 3.508722 8.397670 23 C 7.192054 9.414486 5.082420 2.596092 8.191817 24 C 6.350610 8.531889 4.251974 3.507456 7.344788 25 C 5.528304 7.727034 2.870875 4.831106 6.651359 26 C 3.969482 4.256052 4.436001 11.372773 4.565916 27 C 4.317754 4.312382 5.222291 11.597880 4.644690 28 C 5.380494 4.840695 6.571571 12.928671 5.457724 29 C 6.068756 5.296200 7.228920 13.985106 6.132769 30 C 5.826278 5.245967 6.686611 13.806943 6.072183 31 C 4.843152 4.743438 5.348731 12.562557 5.336250 32 H 2.099308 2.151900 6.373305 9.688905 1.080716 33 H 3.230143 2.150960 6.119534 12.255746 3.149704 34 H 3.190930 4.952156 1.991197 8.184775 4.310877 35 H 5.108160 6.105718 3.319285 10.939969 6.143468 36 H 7.001562 9.003222 3.351162 7.705431 8.308905 37 H 6.981164 9.174628 4.067983 5.637636 8.204549 38 H 8.144562 10.380439 5.835751 3.489108 9.212058 39 H 6.587083 8.662224 4.894820 3.486987 7.457219 40 H 5.093348 7.187398 2.523805 5.646467 6.186813 41 H 4.122718 4.398045 4.992542 10.829674 4.458854 42 H 7.005332 6.002622 8.304768 14.997608 6.940754 43 H 6.620233 5.921261 7.433530 14.694532 6.842714 44 H 3.264221 3.974374 4.017985 10.868031 4.129849 45 H 2.519590 4.197015 2.708200 9.096681 3.754725 46 H 5.582473 6.871215 2.992473 9.652693 6.582081 47 H 6.621485 7.852782 3.488712 10.572506 7.696546 48 H 6.026792 6.829037 4.185562 11.339478 6.889089 11 12 13 14 15 11 C 0.000000 12 C 2.526571 0.000000 13 C 3.339018 1.550538 0.000000 14 C 4.756727 2.548103 1.560316 0.000000 15 C 5.828355 3.915044 2.551790 1.534668 0.000000 16 C 5.437304 2.958890 2.521732 1.507285 2.484256 17 C 7.237187 4.780979 4.821765 3.914510 4.670356 18 C 6.676148 4.351763 4.272859 3.672160 4.353874 19 C 10.367352 8.902248 8.933059 8.926852 9.284396 20 C 7.388059 5.318544 5.288285 4.940147 5.494207 21 C 8.383807 6.356526 6.527842 6.145564 6.779882 22 C 9.260175 7.429706 7.595725 7.345877 7.899457 23 C 9.244822 7.608997 7.625613 7.541064 7.945464 24 C 8.353769 6.771365 6.602374 6.605856 6.891858 25 C 7.377893 5.578261 5.346355 5.242872 5.578553 26 C 3.204321 2.505509 1.523798 2.532547 3.009575 27 C 3.594442 3.570363 2.536718 3.622461 3.673556 28 C 4.220842 4.698741 3.806596 4.768980 4.684815 29 C 4.517695 5.051927 4.348055 5.124452 5.144139 30 C 4.207839 4.363033 3.843258 4.420318 4.691183 31 C 3.553072 3.085227 2.553858 3.118275 3.654281 32 H 3.132086 4.459863 5.178529 6.614414 7.563223 33 H 1.081452 2.858225 3.538578 4.815129 5.844328 34 H 4.329772 2.636330 1.930202 2.517852 3.086023 35 H 4.882432 2.764147 2.165785 1.092838 2.158867 36 H 8.167804 5.743276 5.881643 4.950132 5.667663 37 H 8.633010 6.513517 6.814218 6.304870 7.049864 38 H 10.103705 8.292554 8.557105 8.276416 8.877842 39 H 8.596755 7.229436 6.948425 7.086961 7.239529 40 H 6.817401 5.092884 4.631100 4.620399 4.807220 41 H 3.911446 3.825609 2.739904 3.871312 3.811472 42 H 5.340920 6.096764 5.431015 6.176450 6.113696 43 H 4.858631 5.038019 4.688531 5.092956 5.411795 44 H 2.739292 1.091086 2.189140 2.812861 4.236466 45 H 3.312656 1.091131 2.179005 2.764498 4.188738 46 H 6.003529 4.201169 2.773452 2.165339 1.091962 47 H 6.786646 4.711013 3.502674 2.169395 1.091987 48 H 5.788137 4.239468 2.810669 2.173035 1.092324 16 17 18 19 20 16 C 0.000000 17 C 2.430849 0.000000 18 C 2.224706 1.366867 0.000000 19 C 7.736919 6.607804 5.701643 0.000000 20 C 3.596052 2.535156 1.474340 4.227388 0.000000 21 C 4.715644 3.024938 2.502027 3.720875 1.401230 22 C 5.973000 4.402621 3.774299 2.454697 2.421181 23 C 6.315292 5.194853 4.263573 1.438079 2.789309 24 C 5.540821 4.938630 3.765407 2.454763 2.421449 25 C 4.156749 3.757936 2.487486 3.721682 1.400696 26 C 3.863798 6.244547 5.763969 10.321747 6.781810 27 C 4.888591 7.260584 6.594099 10.610306 7.428840 28 C 6.139121 8.544767 7.944030 11.959438 8.810568 29 C 6.578523 8.980901 8.567209 12.976710 9.581379 30 C 5.859255 8.186010 7.950855 12.749524 9.094857 31 C 4.511111 6.821321 6.588319 11.485856 7.752137 32 H 6.798095 8.058852 7.133538 8.946090 7.222214 33 H 5.692830 7.614258 7.196466 11.269585 8.061307 34 H 2.502498 4.267221 3.247641 7.132990 3.844535 35 H 2.119497 4.256629 4.326003 9.800354 5.700828 36 H 3.489624 1.079927 2.209668 6.599814 2.935909 37 H 4.817462 2.736995 2.724935 4.588187 2.161115 38 H 6.861352 5.068994 4.649400 2.673678 3.405627 39 H 6.186357 5.878446 4.636647 2.673940 3.406053 40 H 3.778337 4.026302 2.686377 4.597040 2.151149 41 H 4.925858 7.189413 6.348513 9.885554 6.999974 42 H 7.643812 10.047238 9.645693 14.003847 10.655689 43 H 6.494090 8.726481 8.633652 13.619331 9.850520 44 H 3.345955 5.087494 4.935863 9.782135 6.045385 45 H 2.572150 3.945094 3.498669 8.015463 4.407923 46 H 2.757549 4.783615 4.186803 8.592507 5.093459 47 H 2.696380 4.481802 4.407676 9.466130 5.605433 48 H 3.438451 5.705053 5.407735 10.258746 6.538377 21 22 23 24 25 21 C 0.000000 22 C 1.385985 0.000000 23 C 2.406954 1.400118 0.000000 24 C 2.792392 2.429939 1.399185 0.000000 25 C 2.417828 2.792411 2.406997 1.386985 0.000000 26 C 8.043446 9.091245 9.051162 7.957231 6.742767 27 C 8.752427 9.671648 9.435832 8.227347 7.133613 28 C 10.133803 11.057581 10.805447 9.579681 8.506062 29 C 10.861759 11.883647 11.760869 10.595182 9.442742 30 C 10.305697 11.423539 11.461783 10.393408 9.156970 31 C 8.940978 10.079323 10.172100 9.151983 7.886711 32 H 8.035113 8.475416 8.156559 7.351702 6.849168 33 H 9.077345 10.042492 10.093842 9.193720 8.135169 34 H 5.173827 6.057055 5.880733 4.758423 3.577277 35 H 6.792605 8.064665 8.391373 7.545590 6.170032 36 H 2.925995 4.245774 5.259691 5.278173 4.281663 37 H 1.084611 2.135813 3.386821 3.876795 3.404389 38 H 2.149261 1.083986 2.157292 3.410478 3.876354 39 H 3.876486 3.410663 2.156397 1.084119 2.150463 40 H 3.398338 3.876180 3.391732 2.145045 1.083805 41 H 8.346747 9.152296 8.782279 7.516926 6.523063 42 H 11.941640 12.954347 12.806170 11.621506 10.488918 43 H 11.009692 12.178959 12.303510 11.285591 10.017976 44 H 6.994416 8.148327 8.458996 7.699339 6.469604 45 H 5.350482 6.434057 6.707176 5.987866 4.809005 46 H 6.446713 7.438761 7.316098 6.166666 4.931786 47 H 6.798359 7.959328 8.111738 7.154146 5.838173 48 H 7.839322 8.945589 8.942452 7.837087 6.551850 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.403608 1.386244 0.000000 29 C 2.824654 2.432521 1.385559 0.000000 30 C 2.444553 2.791797 2.382150 1.391228 0.000000 31 C 1.394804 2.381464 2.718731 2.393277 1.384902 32 H 5.533628 5.468906 6.250495 7.016935 7.067412 33 H 3.044493 3.539693 3.905217 3.878965 3.422213 34 H 3.199418 3.615850 5.001749 5.883768 5.639201 35 H 2.743823 4.020571 4.969282 5.024331 4.071773 36 H 7.296879 8.335390 9.612786 10.015547 9.174562 37 H 8.332944 9.180041 10.542483 11.153850 10.474301 38 H 10.065543 10.691552 12.077226 12.870842 12.363381 39 H 8.192447 8.280584 9.586039 10.696600 10.634944 40 H 5.932260 6.205818 7.560068 8.550804 8.359514 41 H 2.151230 1.082336 2.146562 3.405855 3.873967 42 H 3.907680 3.406080 2.145550 1.083321 2.165744 43 H 3.410466 3.874748 3.380602 2.166168 1.083566 44 H 2.743750 3.989974 4.915194 4.964156 4.027326 45 H 3.456343 4.473267 5.688793 6.111473 5.412601 46 H 3.354618 3.697540 4.806454 5.527608 5.304100 47 H 4.008907 4.727901 5.655877 5.994768 5.444773 48 H 2.669111 3.172565 3.937229 4.287745 3.924300 31 32 33 34 35 31 C 0.000000 32 H 6.372457 0.000000 33 H 2.966852 4.164851 0.000000 34 H 4.434616 4.937868 4.910886 0.000000 35 H 2.802926 7.124646 4.728966 3.521352 0.000000 36 H 7.814416 8.890287 8.546053 5.308834 5.199606 37 H 9.092043 8.521307 9.253776 5.707326 6.797794 38 H 11.005991 9.253287 10.885892 7.083159 8.932173 39 H 9.465338 7.364595 9.470000 5.032091 8.089948 40 H 7.144921 6.441764 7.543670 2.776691 5.632053 41 H 3.371999 5.135032 4.131560 3.184649 4.512758 42 H 3.388266 7.775742 4.640241 6.936808 6.031281 43 H 2.134886 7.857816 3.932710 6.557362 4.542410 44 H 2.791759 5.165928 2.697880 3.625070 2.583871 45 H 4.093940 4.602670 3.799475 2.518705 3.093758 46 H 4.301369 7.315111 6.182454 2.641917 3.062496 47 H 4.450598 8.541019 6.763149 3.911801 2.511316 48 H 3.123994 7.771148 5.650556 3.734780 2.483846 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710257 2.463890 0.000000 39 H 6.291891 4.960856 4.303337 0.000000 40 H 4.751237 4.298916 4.960139 2.478680 0.000000 41 H 8.267017 8.887342 10.196093 7.464632 5.545153 42 H 11.077118 12.236948 13.945659 11.684531 9.578017 43 H 9.663181 11.092074 13.084720 11.581865 9.266195 44 H 5.979867 7.002392 8.952817 8.222578 6.040065 45 H 4.857629 5.472942 7.259879 6.552981 4.495004 46 H 5.792369 6.874536 8.463438 6.400383 4.053827 47 H 5.369535 6.975736 8.888510 7.578056 5.180425 48 H 6.700185 8.111931 9.934690 8.108221 5.714484 41 42 43 44 45 41 H 0.000000 42 H 4.286952 0.000000 43 H 4.957039 2.528353 0.000000 44 H 4.487453 5.961168 4.497251 0.000000 45 H 4.558211 7.166668 6.059919 1.777411 0.000000 46 H 3.519602 6.491140 6.143421 4.759069 4.379146 47 H 4.888081 6.915828 6.033471 4.916589 4.848354 48 H 3.505602 5.190933 4.639870 4.443284 4.750726 46 47 48 46 H 0.000000 47 H 1.776522 0.000000 48 H 1.776443 1.772434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361105 0.0724338 0.0649591 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6678941499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.005085 0.002200 0.001090 Rot= 1.000000 0.000087 -0.000086 -0.000017 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2242 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2758 371. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88085836 A.U. after 10 cycles NFock= 10 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 -0.000068240 0.000042529 -0.000108958 2 9 -0.000490456 -0.000174016 0.000086964 3 9 -0.000603334 0.000195509 0.000331228 4 8 -0.000763651 0.000087098 0.000527452 5 7 -0.000560152 -0.000933311 0.000173259 6 7 -0.000081293 0.000201326 -0.000149736 7 7 -0.000537004 -0.000363963 0.000134448 8 7 -0.000117353 0.000036891 -0.000306072 9 7 -0.000376218 0.000104034 -0.000200518 10 6 0.000203850 0.000143490 -0.000114130 11 6 0.000491349 0.000548663 0.000120693 12 6 0.000541545 0.000259141 0.000072256 13 6 0.000266088 -0.000086916 0.000177888 14 6 0.000426038 0.000096982 0.000098020 15 6 -0.000021021 0.000003414 0.000048449 16 6 -0.000004355 -0.000111918 0.000066071 17 6 0.000019043 0.000120874 0.000084798 18 6 0.000172700 -0.000123533 -0.000144935 19 6 0.000594674 -0.000135226 0.000272254 20 6 0.000117376 -0.000022507 0.000044994 21 6 0.000215246 -0.000142511 -0.000232257 22 6 0.000019531 0.000038202 -0.000417248 23 6 -0.000010101 -0.000086231 0.000145108 24 6 -0.000411313 0.000140287 0.000173448 25 6 -0.000158248 0.000062826 0.000105073 26 6 0.000040441 -0.000052996 -0.000225784 27 6 -0.000120248 -0.000146034 0.000013962 28 6 0.000597086 -0.000145665 -0.000484445 29 6 0.000033990 -0.000017091 0.000003857 30 6 0.000025584 -0.000060965 0.000091931 31 6 0.000251884 0.000074293 -0.000171639 32 1 -0.000012938 0.000011213 -0.000008755 33 1 0.000051974 -0.000054351 -0.000137196 34 1 0.000144756 0.000111714 -0.000143740 35 1 -0.000123591 0.000345087 -0.000188565 36 1 0.000053004 -0.000006293 -0.000039009 37 1 -0.000058112 0.000080678 -0.000037170 38 1 0.000119884 -0.000054951 0.000032370 39 1 0.000031411 -0.000010249 0.000106631 40 1 -0.000072063 0.000057829 -0.000019700 41 1 -0.000024516 0.000100900 0.000059251 42 1 0.000062912 -0.000037810 0.000027529 43 1 -0.000057932 -0.000005530 0.000043545 44 1 0.000033378 0.000005058 -0.000066217 45 1 0.000079408 -0.000074128 0.000139748 46 1 0.000026462 0.000063040 -0.000016414 47 1 -0.000026393 -0.000092310 0.000016774 48 1 0.000078919 0.000007428 0.000014488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933311 RMS 0.000226223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711002 RMS 0.000162295 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= -1.11D-04 DEPred=-1.20D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 7.1352D-01 3.5287D-01 Trust test= 9.30D-01 RLast= 1.18D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00259 0.00306 0.00627 0.00753 0.00828 Eigenvalues --- 0.01099 0.01106 0.01228 0.01493 0.01512 Eigenvalues --- 0.01635 0.01689 0.01743 0.01793 0.01833 Eigenvalues --- 0.02069 0.02098 0.02108 0.02151 0.02157 Eigenvalues --- 0.02184 0.02185 0.02194 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02262 0.02267 0.02271 0.02366 0.02464 Eigenvalues --- 0.02516 0.02554 0.02881 0.04250 0.04581 Eigenvalues --- 0.04931 0.05345 0.05374 0.05597 0.05652 Eigenvalues --- 0.05869 0.06630 0.07537 0.09415 0.12649 Eigenvalues --- 0.15535 0.15824 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16105 0.16938 Eigenvalues --- 0.17320 0.18713 0.20299 0.21985 0.22113 Eigenvalues --- 0.22416 0.22853 0.23292 0.23499 0.23646 Eigenvalues --- 0.23797 0.24137 0.24576 0.24780 0.24973 Eigenvalues --- 0.24991 0.24996 0.24999 0.25000 0.25163 Eigenvalues --- 0.26383 0.26904 0.28261 0.29023 0.29508 Eigenvalues --- 0.30762 0.31180 0.32975 0.34313 0.34521 Eigenvalues --- 0.34533 0.34611 0.34665 0.34935 0.35151 Eigenvalues --- 0.35376 0.35451 0.35492 0.35530 0.35548 Eigenvalues --- 0.35565 0.35605 0.35754 0.35828 0.36041 Eigenvalues --- 0.36676 0.38325 0.39731 0.41893 0.42545 Eigenvalues --- 0.43106 0.43212 0.44637 0.45677 0.45769 Eigenvalues --- 0.46722 0.46800 0.46875 0.47051 0.47206 Eigenvalues --- 0.47777 0.47997 0.48128 0.49602 0.52386 Eigenvalues --- 0.52632 0.53718 0.54122 0.56367 0.59486 Eigenvalues --- 0.62777 0.64830 1.29421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.68604114D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41802 0.41098 0.09557 -0.11129 0.18672 Iteration 1 RMS(Cart)= 0.01960154 RMS(Int)= 0.00007841 Iteration 2 RMS(Cart)= 0.00013985 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27864 -0.00008 0.00030 -0.00070 -0.00041 3.27823 R2 3.24443 0.00013 -0.00005 0.00067 0.00062 3.24505 R3 2.55735 0.00039 -0.00005 0.00090 0.00085 2.55819 R4 2.54041 -0.00071 -0.00004 -0.00137 -0.00140 2.53901 R5 2.65692 -0.00055 -0.00010 -0.00111 -0.00121 2.65571 R6 1.84131 -0.00019 -0.00015 -0.00007 -0.00022 1.84109 R7 2.54783 -0.00007 0.00016 -0.00076 -0.00061 2.54722 R8 2.54160 0.00029 0.00006 0.00083 0.00089 2.54248 R9 2.74082 -0.00060 0.00034 -0.00248 -0.00214 2.73868 R10 2.49341 0.00004 -0.00005 0.00010 0.00005 2.49346 R11 2.56954 -0.00022 0.00009 -0.00056 -0.00048 2.56906 R12 2.49611 -0.00049 0.00010 -0.00164 -0.00154 2.49457 R13 2.45963 -0.00032 0.00004 -0.00052 -0.00049 2.45915 R14 2.61066 -0.00022 0.00020 -0.00088 -0.00068 2.60999 R15 2.18833 -0.00042 0.00006 -0.00047 -0.00041 2.18792 R16 2.04226 -0.00001 0.00003 -0.00026 -0.00023 2.04203 R17 2.04365 0.00004 -0.00002 0.00014 0.00011 2.04376 R18 2.93009 -0.00012 0.00081 -0.00215 -0.00134 2.92875 R19 2.06185 -0.00001 -0.00017 0.00060 0.00043 2.06228 R20 2.06194 0.00015 -0.00025 0.00094 0.00069 2.06263 R21 2.94857 -0.00063 0.00072 -0.00275 -0.00202 2.94655 R22 2.87956 0.00010 -0.00019 0.00030 0.00010 2.87967 R23 2.90010 -0.00003 -0.00009 0.00015 0.00006 2.90016 R24 2.84836 -0.00045 0.00065 -0.00227 -0.00162 2.84673 R25 2.06516 0.00034 0.00000 0.00079 0.00079 2.06595 R26 2.06351 -0.00002 -0.00006 0.00005 -0.00001 2.06349 R27 2.06356 0.00008 -0.00007 0.00043 0.00036 2.06391 R28 2.06419 -0.00001 0.00010 -0.00028 -0.00018 2.06401 R29 2.58300 0.00008 -0.00010 0.00026 0.00016 2.58316 R30 2.04077 -0.00006 0.00005 -0.00031 -0.00026 2.04050 R31 2.78610 -0.00003 0.00004 -0.00010 -0.00006 2.78603 R32 2.71758 0.00020 -0.00016 0.00090 0.00074 2.71832 R33 2.64794 -0.00030 0.00018 -0.00113 -0.00095 2.64699 R34 2.64693 -0.00036 0.00027 -0.00145 -0.00118 2.64575 R35 2.61913 -0.00000 -0.00008 0.00021 0.00013 2.61926 R36 2.04962 0.00007 -0.00002 0.00025 0.00023 2.04984 R37 2.64584 -0.00025 0.00021 -0.00112 -0.00091 2.64493 R38 2.04844 0.00001 0.00002 -0.00002 -0.00000 2.04843 R39 2.64408 -0.00022 0.00012 -0.00080 -0.00067 2.64340 R40 2.62102 0.00005 -0.00011 0.00039 0.00028 2.62130 R41 2.04869 -0.00001 0.00004 -0.00014 -0.00010 2.04859 R42 2.04809 0.00001 -0.00001 0.00006 0.00004 2.04814 R43 2.63510 -0.00007 0.00002 -0.00034 -0.00032 2.63478 R44 2.63580 0.00003 -0.00009 0.00020 0.00011 2.63591 R45 2.61962 0.00009 0.00003 0.00009 0.00012 2.61974 R46 2.04532 -0.00005 0.00003 -0.00013 -0.00010 2.04522 R47 2.61833 -0.00007 0.00014 -0.00040 -0.00026 2.61807 R48 2.62904 0.00007 -0.00007 0.00031 0.00024 2.62928 R49 2.04718 -0.00003 0.00004 -0.00017 -0.00013 2.04705 R50 2.61709 -0.00012 0.00004 -0.00034 -0.00030 2.61679 R51 2.04764 0.00002 -0.00001 0.00008 0.00008 2.04772 A1 1.56261 -0.00022 0.00032 -0.00129 -0.00097 1.56163 A2 1.86689 0.00017 -0.00118 0.00439 0.00322 1.87011 A3 1.91452 -0.00020 -0.00028 0.00063 0.00035 1.91487 A4 2.10949 0.00018 -0.00045 0.00061 0.00017 2.10965 A5 2.25671 0.00002 0.00067 -0.00104 -0.00036 2.25635 A6 1.79000 0.00009 0.00041 -0.00173 -0.00131 1.78868 A7 1.78637 0.00021 0.00022 -0.00091 -0.00069 1.78568 A8 1.95461 -0.00001 0.00018 -0.00010 0.00008 1.95469 A9 2.00718 -0.00013 -0.00037 0.00179 0.00142 2.00860 A10 2.12389 0.00007 0.00021 -0.00091 -0.00070 2.12319 A11 2.15209 0.00005 0.00016 -0.00087 -0.00071 2.15138 A12 1.92666 0.00002 0.00002 0.00023 0.00025 1.92691 A13 2.14294 0.00004 -0.00016 0.00071 0.00054 2.14349 A14 2.21351 -0.00006 0.00013 -0.00088 -0.00075 2.21275 A15 1.94522 -0.00005 0.00032 -0.00061 -0.00028 1.94493 A16 1.90282 0.00002 0.00058 -0.00087 -0.00029 1.90253 A17 1.85902 -0.00002 -0.00070 0.00044 -0.00026 1.85876 A18 1.93262 -0.00001 0.00037 -0.00107 -0.00070 1.93191 A19 1.91862 0.00002 -0.00026 0.00044 0.00018 1.91880 A20 1.90373 0.00004 -0.00036 0.00178 0.00142 1.90514 A21 1.91430 -0.00036 0.00030 -0.00160 -0.00131 1.91299 A22 1.93131 0.00008 0.00084 -0.00133 -0.00048 1.93082 A23 1.86560 0.00028 -0.00073 0.00235 0.00162 1.86722 A24 1.91968 0.00020 0.00091 -0.00123 -0.00032 1.91936 A25 1.90532 0.00033 0.00029 0.00096 0.00125 1.90657 A26 1.92678 -0.00052 -0.00165 0.00096 -0.00069 1.92608 A27 1.93856 0.00013 -0.00044 0.00047 0.00003 1.93859 A28 1.92981 -0.00018 0.00204 -0.00479 -0.00275 1.92706 A29 1.88739 -0.00010 -0.00079 0.00073 -0.00006 1.88733 A30 1.91116 -0.00010 0.00049 -0.00211 -0.00163 1.90953 A31 1.90846 0.00003 -0.00096 0.00309 0.00213 1.91058 A32 1.88752 0.00024 -0.00039 0.00282 0.00243 1.88995 A33 1.91821 -0.00008 0.00005 -0.00098 -0.00093 1.91728 A34 1.92377 0.00009 -0.00003 0.00102 0.00099 1.92476 A35 1.92845 -0.00002 -0.00022 0.00031 0.00009 1.92854 A36 1.90010 0.00000 0.00014 -0.00014 -0.00000 1.90010 A37 1.89955 -0.00001 0.00008 -0.00082 -0.00073 1.89882 A38 1.89322 0.00002 -0.00002 0.00060 0.00058 1.89380 A39 1.98732 0.00025 -0.00042 0.00129 0.00086 1.98818 A40 2.13282 0.00046 -0.00068 0.00228 0.00160 2.13442 A41 2.16275 -0.00071 0.00102 -0.00341 -0.00239 2.16035 A42 1.92596 0.00005 -0.00021 0.00088 0.00067 1.92663 A43 2.10982 0.00000 0.00022 -0.00034 -0.00012 2.10970 A44 2.24720 -0.00006 -0.00004 -0.00051 -0.00055 2.24664 A45 1.99419 -0.00007 0.00014 -0.00077 -0.00064 1.99355 A46 2.08489 0.00003 0.00002 0.00015 0.00017 2.08506 A47 2.20402 0.00004 -0.00016 0.00063 0.00047 2.20449 A48 2.11043 0.00004 -0.00008 0.00047 0.00040 2.11083 A49 2.09072 0.00006 -0.00004 0.00032 0.00029 2.09101 A50 2.08203 -0.00010 0.00011 -0.00080 -0.00069 2.08134 A51 2.10502 0.00008 -0.00009 0.00056 0.00047 2.10549 A52 2.09850 -0.00011 0.00013 -0.00102 -0.00089 2.09762 A53 2.07952 0.00003 -0.00004 0.00044 0.00040 2.07992 A54 2.08597 0.00014 -0.00009 0.00085 0.00076 2.08673 A55 2.10247 0.00007 -0.00009 0.00088 0.00079 2.10325 A56 2.09472 -0.00021 0.00019 -0.00174 -0.00155 2.09317 A57 2.08972 0.00016 -0.00008 0.00082 0.00074 2.09045 A58 2.09094 0.00014 -0.00017 0.00112 0.00096 2.09189 A59 2.10253 -0.00031 0.00025 -0.00195 -0.00170 2.10083 A60 2.08595 0.00021 -0.00018 0.00145 0.00126 2.08721 A61 2.09445 -0.00022 0.00020 -0.00177 -0.00157 2.09287 A62 2.10278 0.00001 -0.00002 0.00033 0.00031 2.10310 A63 2.10483 -0.00001 0.00001 -0.00011 -0.00010 2.10472 A64 2.08407 -0.00009 0.00012 -0.00096 -0.00084 2.08323 A65 2.09426 0.00010 -0.00013 0.00108 0.00095 2.09520 A66 2.10631 0.00010 0.00015 -0.00043 -0.00028 2.10603 A67 2.12990 -0.00016 -0.00014 0.00003 -0.00011 2.12980 A68 2.04650 0.00006 0.00005 0.00036 0.00041 2.04691 A69 2.08789 -0.00002 -0.00000 -0.00009 -0.00009 2.08780 A70 2.09541 -0.00005 -0.00005 -0.00035 -0.00040 2.09501 A71 2.09988 0.00006 0.00004 0.00044 0.00048 2.10036 A72 2.06770 0.00012 0.00005 0.00045 0.00050 2.06820 A73 2.07384 -0.00007 0.00007 -0.00041 -0.00034 2.07350 A74 2.14164 -0.00005 -0.00012 -0.00004 -0.00016 2.14149 A75 2.06226 0.00003 0.00012 0.00000 0.00012 2.06238 A76 2.09787 -0.00009 -0.00011 -0.00045 -0.00057 2.09730 A77 2.12306 0.00006 -0.00001 0.00045 0.00045 2.12351 A78 2.07876 0.00002 -0.00009 0.00021 0.00012 2.07888 A79 2.12343 0.00006 0.00003 0.00041 0.00044 2.12387 A80 2.08099 -0.00008 0.00006 -0.00062 -0.00056 2.08043 A81 2.07844 0.00004 -0.00008 0.00057 0.00048 2.07893 A82 2.05533 0.00001 0.00006 -0.00009 -0.00003 2.05530 A83 2.14931 -0.00005 0.00003 -0.00044 -0.00040 2.14891 A84 3.14364 -0.00021 -0.00282 -0.00256 -0.00539 3.13825 A85 3.13983 0.00016 0.00427 -0.00277 0.00150 3.14133 D1 -0.00067 0.00004 0.00287 -0.00500 -0.00214 -0.00281 D2 3.11536 0.00003 -0.00057 0.00164 0.00108 3.11644 D3 0.00824 -0.00006 -0.00228 0.00335 0.00107 0.00930 D4 -3.11300 -0.00001 -0.00086 0.00211 0.00124 -3.11176 D5 1.21617 -0.00015 -0.00590 0.00529 -0.00061 1.21556 D6 -0.90481 -0.00021 -0.00778 0.00875 0.00097 -0.90384 D7 -3.00350 0.00021 -0.00581 0.00691 0.00110 -3.00240 D8 0.00746 -0.00003 -0.00029 0.00020 -0.00009 0.00737 D9 3.08038 0.00002 -0.00091 0.00295 0.00202 3.08240 D10 -0.00898 0.00003 -0.00020 0.00071 0.00052 -0.00846 D11 -3.13816 -0.00006 0.00069 -0.00391 -0.00322 -3.14139 D12 -3.07438 -0.00003 0.00059 -0.00243 -0.00185 -3.07623 D13 0.07962 -0.00011 0.00147 -0.00705 -0.00559 0.07402 D14 -1.57047 -0.00003 -0.00016 -0.00185 -0.00200 -1.57248 D15 2.57411 -0.00000 -0.00123 0.00050 -0.00073 2.57338 D16 0.52217 -0.00005 -0.00072 -0.00138 -0.00210 0.52006 D17 1.48754 0.00001 -0.00099 0.00158 0.00060 1.48814 D18 -0.65107 0.00004 -0.00206 0.00394 0.00187 -0.64919 D19 -2.70300 -0.00001 -0.00155 0.00205 0.00050 -2.70251 D20 -0.00380 0.00002 0.00069 -0.00107 -0.00038 -0.00418 D21 3.13131 0.00001 -0.00016 0.00049 0.00033 3.13164 D22 -0.00134 -0.00000 -0.00081 0.00149 0.00068 -0.00065 D23 -3.13633 0.00001 0.00006 -0.00010 -0.00004 -3.13637 D24 0.00610 -0.00001 0.00057 -0.00127 -0.00070 0.00541 D25 3.13466 0.00008 -0.00036 0.00360 0.00324 3.13791 D26 -0.00709 -0.00002 -0.00260 0.00517 0.00257 -0.00452 D27 -3.12263 -0.00002 0.00093 -0.00170 -0.00077 -3.12339 D28 0.01384 -0.00003 0.00079 -0.00253 -0.00175 0.01210 D29 -3.14124 -0.00001 0.00079 -0.00207 -0.00128 3.14066 D30 0.94264 0.00009 -0.00635 0.00425 -0.00210 0.94054 D31 3.07058 0.00008 -0.00452 0.00075 -0.00376 3.06682 D32 -1.09606 -0.00023 -0.00580 0.00178 -0.00403 -1.10009 D33 3.06403 0.00008 -0.00513 0.00197 -0.00316 3.06088 D34 -1.09121 0.00007 -0.00330 -0.00152 -0.00482 -1.09603 D35 1.02533 -0.00024 -0.00459 -0.00049 -0.00508 1.02025 D36 -1.11443 0.00014 -0.00552 0.00379 -0.00173 -1.11615 D37 1.01351 0.00013 -0.00368 0.00030 -0.00339 1.01013 D38 3.13006 -0.00018 -0.00497 0.00132 -0.00365 3.12641 D39 -1.00722 -0.00013 -0.00716 0.00018 -0.00698 -1.01419 D40 1.11830 -0.00029 -0.00544 -0.00547 -0.01090 1.10740 D41 -3.10139 -0.00017 -0.00522 -0.00436 -0.00957 -3.11097 D42 -3.12501 0.00014 -0.00868 0.00387 -0.00481 -3.12982 D43 -0.99950 -0.00003 -0.00696 -0.00177 -0.00874 -1.00824 D44 1.06399 0.00010 -0.00674 -0.00067 -0.00741 1.05659 D45 1.05453 -0.00006 -0.00857 0.00285 -0.00571 1.04881 D46 -3.10315 -0.00023 -0.00685 -0.00279 -0.00964 -3.11279 D47 -1.03965 -0.00011 -0.00663 -0.00169 -0.00831 -1.04796 D48 -0.01524 -0.00013 -0.01145 -0.00339 -0.01484 -0.03009 D49 -3.12299 -0.00024 -0.01375 -0.00210 -0.01584 -3.13884 D50 2.05413 -0.00023 -0.01135 -0.00346 -0.01481 2.03931 D51 -1.05362 -0.00034 -0.01365 -0.00217 -0.01582 -1.06944 D52 -2.11684 -0.00010 -0.01108 -0.00376 -0.01484 -2.13168 D53 1.05860 -0.00020 -0.01338 -0.00247 -0.01585 1.04275 D54 1.01786 -0.00010 0.00332 -0.01056 -0.00724 1.01062 D55 3.11217 -0.00009 0.00350 -0.01071 -0.00721 3.10496 D56 -1.07873 -0.00002 0.00332 -0.00912 -0.00579 -1.08452 D57 -1.11850 0.00012 0.00071 -0.00340 -0.00269 -1.12119 D58 0.97581 0.00013 0.00088 -0.00355 -0.00266 0.97315 D59 3.06810 0.00019 0.00070 -0.00195 -0.00124 3.06686 D60 3.09947 -0.00012 0.00146 -0.00740 -0.00593 3.09353 D61 -1.08941 -0.00011 0.00164 -0.00755 -0.00590 -1.09531 D62 1.00288 -0.00005 0.00146 -0.00595 -0.00449 0.99839 D63 2.38496 -0.00009 -0.00030 -0.00711 -0.00741 2.37754 D64 -0.78480 -0.00008 -0.00412 0.00030 -0.00382 -0.78862 D65 -1.75666 -0.00012 0.00083 -0.01111 -0.01028 -1.76693 D66 1.35677 -0.00012 -0.00298 -0.00370 -0.00668 1.35009 D67 0.32154 -0.00001 -0.00028 -0.00694 -0.00722 0.31432 D68 -2.84821 -0.00001 -0.00410 0.00047 -0.00363 -2.85184 D69 -0.01409 0.00006 0.00137 -0.00125 0.00011 -0.01397 D70 -3.14111 0.00004 0.00137 -0.00175 -0.00038 -3.14149 D71 3.10510 0.00000 -0.00018 0.00011 -0.00007 3.10503 D72 -0.02192 -0.00002 -0.00018 -0.00039 -0.00057 -0.02249 D73 2.85321 0.00000 -0.00080 0.00186 0.00106 2.85427 D74 -0.28947 -0.00000 -0.00093 0.00182 0.00088 -0.28859 D75 -0.30364 0.00002 -0.00081 0.00238 0.00157 -0.30206 D76 2.83686 0.00002 -0.00093 0.00233 0.00140 2.83826 D77 3.12891 -0.00001 -0.00020 -0.00006 -0.00026 3.12865 D78 -0.03077 -0.00003 -0.00004 -0.00139 -0.00144 -0.03221 D79 -0.01160 -0.00000 -0.00007 -0.00002 -0.00009 -0.01169 D80 3.11191 -0.00002 0.00008 -0.00135 -0.00126 3.11064 D81 -3.13235 0.00001 0.00014 0.00028 0.00042 -3.13193 D82 0.00125 0.00002 0.00001 0.00087 0.00087 0.00213 D83 0.00817 0.00001 0.00002 0.00024 0.00025 0.00842 D84 -3.14141 0.00001 -0.00012 0.00083 0.00071 -3.14071 D85 0.00708 -0.00000 0.00010 -0.00032 -0.00021 0.00686 D86 3.13936 -0.00001 0.00010 -0.00062 -0.00052 3.13884 D87 -3.11662 0.00002 -0.00005 0.00101 0.00096 -3.11566 D88 0.01566 0.00001 -0.00006 0.00072 0.00066 0.01632 D89 3.13860 -0.00000 -0.00011 0.00034 0.00023 3.13883 D90 0.00094 0.00000 -0.00008 0.00044 0.00036 0.00130 D91 0.00627 0.00000 -0.00010 0.00062 0.00052 0.00679 D92 -3.13139 0.00001 -0.00007 0.00073 0.00065 -3.13073 D93 3.14122 0.00000 0.00005 -0.00012 -0.00007 3.14115 D94 0.00334 -0.00001 0.00012 -0.00074 -0.00062 0.00272 D95 -0.00431 -0.00000 0.00003 -0.00023 -0.00020 -0.00451 D96 3.14099 -0.00001 0.00010 -0.00085 -0.00075 3.14025 D97 -0.00031 -0.00000 0.00001 -0.00012 -0.00011 -0.00042 D98 -3.13386 -0.00001 0.00014 -0.00070 -0.00056 -3.13442 D99 3.13756 0.00001 -0.00006 0.00050 0.00044 3.13800 D100 0.00400 0.00000 0.00007 -0.00008 -0.00001 0.00399 D101 -3.10932 -0.00002 -0.00026 -0.00044 -0.00070 -3.11002 D102 0.02832 -0.00009 -0.00098 -0.00169 -0.00267 0.02565 D103 0.00000 0.00007 0.00193 -0.00168 0.00025 0.00025 D104 3.13764 0.00001 0.00120 -0.00292 -0.00172 3.13592 D105 -0.01868 -0.00016 -0.00066 -0.00278 -0.00344 -0.02212 D106 3.10746 0.00005 0.00023 0.00112 0.00135 3.10882 D107 -3.12753 -0.00026 -0.00287 -0.00152 -0.00440 -3.13192 D108 -0.00139 -0.00006 -0.00198 0.00238 0.00040 -0.00099 D109 3.14053 -0.00003 -0.00070 0.00082 0.00012 3.14065 D110 0.00115 -0.00004 -0.00062 0.00010 -0.00052 0.00064 D111 0.00290 0.00004 0.00003 0.00207 0.00210 0.00500 D112 -3.13648 0.00003 0.00012 0.00135 0.00147 -3.13501 D113 -3.14030 -0.00004 -0.00068 0.00018 -0.00050 -3.14080 D114 0.00014 0.00001 0.00016 -0.00037 -0.00021 -0.00007 D115 -0.00092 -0.00003 -0.00077 0.00090 0.00013 -0.00079 D116 3.13951 0.00002 0.00008 0.00035 0.00043 3.13994 D117 -0.00044 0.00005 0.00076 -0.00025 0.00050 0.00006 D118 3.13926 0.00009 0.00110 0.00037 0.00147 3.14073 D119 -3.14086 -0.00000 -0.00010 0.00030 0.00020 -3.14065 D120 -0.00116 0.00004 0.00024 0.00093 0.00117 0.00001 D121 3.12796 0.00020 0.00151 0.00244 0.00395 3.13191 D122 0.00163 -0.00001 0.00064 -0.00142 -0.00078 0.00084 D123 -0.01179 0.00016 0.00118 0.00183 0.00301 -0.00878 D124 -3.13812 -0.00005 0.00031 -0.00204 -0.00173 -3.13985 Item Value Threshold Converged? Maximum Force 0.000711 0.000002 NO RMS Force 0.000162 0.000001 NO Maximum Displacement 0.089164 0.000006 NO RMS Displacement 0.019606 0.000004 NO Predicted change in Energy=-3.287207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976738 7.914276 6.653219 2 9 0 -2.020384 10.798653 2.885507 3 9 0 2.352178 9.539338 -0.052055 4 8 0 1.095201 8.401159 4.437885 5 7 0 1.142779 11.154008 5.066205 6 7 0 2.182531 10.870588 5.875836 7 7 0 2.731033 12.518911 4.429322 8 7 0 -0.485555 7.366391 6.489147 9 7 0 3.729387 4.269684 12.045090 10 6 0 3.107190 11.714368 5.458608 11 6 0 1.488477 12.131568 4.208864 12 6 0 -0.086106 10.389200 5.138502 13 6 0 -0.052201 9.170913 4.181111 14 6 0 -1.341419 8.313316 4.364653 15 6 0 -1.326337 7.089254 3.439047 16 6 0 -1.470309 7.857894 5.794792 17 6 0 -2.203940 7.224637 8.022882 18 6 0 -0.879568 7.007371 7.763282 19 6 0 2.953326 4.733444 11.321799 20 6 0 0.108794 6.429672 8.692252 21 6 0 -0.144968 6.370667 10.068537 22 6 0 0.782218 5.812313 10.934396 23 6 0 1.986346 5.310794 10.426917 24 6 0 2.256168 5.372454 9.055744 25 6 0 1.319533 5.929884 8.197766 26 6 0 0.055684 9.664852 2.743573 27 6 0 1.172553 9.357044 1.967793 28 6 0 1.265634 9.849046 0.675078 29 6 0 0.286412 10.646618 0.105514 30 6 0 -0.832640 10.959906 0.870655 31 6 0 -0.925475 10.467486 2.161554 32 1 0 4.085561 11.754876 5.915591 33 1 0 0.810522 12.523891 3.463124 34 1 0 0.969817 7.979814 5.307331 35 1 0 -2.204289 8.940511 4.125298 36 1 0 -2.761398 7.003488 8.920811 37 1 0 -1.065443 6.779389 10.471416 38 1 0 0.584804 5.770025 11.999413 39 1 0 3.191738 4.982904 8.670821 40 1 0 1.518062 5.975404 7.133248 41 1 0 1.963446 8.741858 2.376905 42 1 0 0.402045 11.010124 -0.908352 43 1 0 -1.632272 11.579677 0.482488 44 1 0 -0.926461 11.043463 4.900368 45 1 0 -0.178888 10.048507 6.171306 46 1 0 -0.440220 6.483527 3.639690 47 1 0 -2.216534 6.478509 3.604541 48 1 0 -1.309656 7.401332 2.392486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840444 0.000000 3 F 8.717733 5.416128 0.000000 4 O 4.661056 4.226668 4.799480 0.000000 5 N 5.475846 3.858409 5.501490 2.824045 0.000000 6 N 5.996846 5.158657 6.077903 3.057462 1.347930 7 N 7.663356 5.283807 5.394824 4.430791 2.188866 8 N 2.555991 5.207912 7.453975 2.788765 4.361453 9 N 9.344915 12.632706 13.266758 9.048624 10.138505 10 C 7.271999 5.809595 5.972286 4.008407 2.080118 11 C 6.610489 3.979955 5.061726 3.758068 1.345424 12 C 4.095774 2.997511 5.797360 2.416332 1.449247 13 C 4.030307 2.863891 4.882260 1.405342 2.478716 14 C 2.840957 2.970819 5.886688 2.439302 3.838352 15 C 3.706129 3.814151 5.632244 2.929610 5.026569 16 C 1.734763 4.173078 7.185004 2.952656 4.268892 17 C 1.717206 6.260983 9.556184 5.012059 5.948312 18 C 2.540244 6.282354 8.828053 4.111036 5.344034 19 C 8.190177 11.519357 12.362142 8.018294 9.145173 20 C 3.985248 7.572296 9.548072 4.791596 6.044558 21 C 4.697451 8.644082 10.895072 6.112704 7.040026 22 C 6.072599 9.874349 11.707159 7.000337 7.943511 23 C 6.756561 10.151027 11.305895 6.798014 7.974459 24 C 6.294147 9.263064 10.016194 5.643183 7.112132 25 C 4.978090 7.942295 9.063887 4.504911 6.093388 26 C 5.248374 2.369749 3.620107 2.355464 2.965465 27 C 6.422726 3.621502 2.346174 2.649728 3.581916 28 C 7.581506 4.072550 1.343584 4.035362 4.582578 29 C 7.809372 3.615631 2.349103 4.946278 5.059572 30 C 6.878304 2.344433 3.607281 4.794673 4.641401 31 C 5.558923 1.353738 4.062577 3.678930 3.631252 32 H 8.072816 6.883192 6.597425 4.730041 3.121292 33 H 6.765249 3.365133 4.862175 4.245954 2.134677 34 H 4.170252 4.769946 5.750309 0.974263 3.188034 35 H 2.835529 2.241337 6.210496 3.357863 4.121618 36 H 2.453137 7.167795 10.634450 6.076468 6.879491 37 H 4.418104 8.637848 11.403548 6.610750 7.295878 38 H 6.772310 10.730209 12.750263 8.022473 8.795907 39 H 7.121359 9.719002 9.876969 5.830753 7.434649 40 H 4.918625 7.336732 8.063867 3.650764 5.588510 41 H 6.586135 4.512204 2.585911 2.262204 3.704632 42 H 8.841822 4.506245 2.588335 5.989109 6.022020 43 H 7.302100 2.556390 4.508278 5.760838 5.375181 44 H 4.131335 2.305702 6.126855 3.358985 2.078816 45 H 3.551780 3.840612 6.737638 2.709577 2.046994 46 H 4.190743 4.656825 5.546571 2.583011 5.133636 47 H 3.454530 4.383962 6.603976 3.919009 5.939843 48 H 4.603925 3.505708 4.894474 3.311593 5.219750 6 7 8 9 10 6 N 0.000000 7 N 2.260581 0.000000 8 N 4.446823 6.413875 0.000000 9 N 9.166482 11.271486 7.630454 0.000000 10 C 1.319483 1.359490 5.733649 9.959528 0.000000 11 C 2.202403 1.320069 5.639451 11.324193 2.087139 12 C 2.433539 3.602067 3.334842 9.985360 3.472129 13 C 3.279484 4.360859 2.961609 10.008228 4.252400 14 C 4.608855 5.854578 2.478436 10.052520 5.705612 15 C 5.705137 6.850115 3.175977 10.371803 6.717623 16 C 4.735625 6.421906 1.301325 8.886975 5.994907 17 C 6.094579 8.080654 2.307658 7.753340 7.412239 18 C 5.278574 7.384362 1.381145 6.860851 6.584951 19 C 8.241188 10.400441 6.489441 1.157797 9.117784 20 C 5.652815 7.882103 2.466650 5.386629 6.882938 21 C 6.576114 8.824570 3.730884 4.830271 7.770657 22 C 7.289447 9.544230 4.876745 3.507015 8.379976 23 C 7.187638 9.406523 5.083484 2.596264 8.182063 24 C 6.351906 8.526496 4.252088 3.510365 7.340538 25 C 5.526905 7.720672 2.870762 4.833794 6.645220 26 C 3.973456 4.259683 4.427775 11.363193 4.569860 27 C 4.310879 4.299464 5.211014 11.574565 4.635255 28 C 5.378861 4.834245 6.560004 12.902579 5.454623 29 C 6.077998 5.308199 7.218490 13.966848 6.144306 30 C 5.843893 5.272038 6.678418 13.799970 6.094324 31 C 4.859845 4.766673 5.342133 12.560445 5.356087 32 H 2.098825 2.151160 6.362615 9.681205 1.080595 33 H 3.230635 2.149866 6.118533 12.259766 3.148327 34 H 3.185977 4.947341 1.972583 8.171762 4.305594 35 H 5.102330 6.103669 3.319591 10.942954 6.138713 36 H 6.976301 8.986666 3.350246 7.704875 8.283693 37 H 6.957485 9.157633 4.066855 5.636086 8.178822 38 H 8.128140 10.366294 5.835845 3.484468 9.191288 39 H 6.595094 8.659906 4.895221 3.490478 7.459093 40 H 5.097591 7.183314 2.522735 5.650277 6.185908 41 H 4.101464 4.366662 4.979965 10.797809 4.431801 42 H 7.015327 6.015928 8.293830 14.976529 6.953556 43 H 6.644076 5.958028 7.426082 14.692759 6.873311 44 H 3.263014 3.971913 4.029824 10.890733 4.126994 45 H 2.517821 4.195837 2.718237 9.119800 3.752511 46 H 5.579022 6.863398 2.983439 9.640409 6.576798 47 H 6.618226 7.851442 3.479307 10.558208 7.693752 48 H 6.030327 6.831214 4.178875 11.330135 6.892888 11 12 13 14 15 11 C 0.000000 12 C 2.525745 0.000000 13 C 3.337654 1.549829 0.000000 14 C 4.755169 2.546359 1.559245 0.000000 15 C 5.825867 3.913561 2.550958 1.534699 0.000000 16 C 5.434508 2.958757 2.517741 1.506426 2.482150 17 C 7.229015 4.776957 4.814268 3.913031 4.669053 18 C 6.670751 4.353827 4.265841 3.670079 4.348024 19 C 10.366865 8.913971 8.928256 8.925369 9.273788 20 C 7.383489 5.324000 5.281166 4.937544 5.485508 21 C 8.378060 6.360606 6.520105 6.143262 6.772158 22 C 9.255515 7.436010 7.588366 7.343458 7.890299 23 C 9.243107 7.619225 7.620124 7.539245 7.935182 24 C 8.352678 6.782239 6.596886 6.602851 6.879610 25 C 7.375688 5.587523 5.340360 5.239673 5.566881 26 C 3.206971 2.506087 1.523854 2.531096 3.004558 27 C 3.580530 3.564122 2.536423 3.626894 3.681292 28 C 4.212744 4.694798 3.806419 4.771599 4.687675 29 C 4.526314 5.053317 4.347742 5.121952 5.135002 30 C 4.231314 4.370073 3.843007 4.412631 4.671437 31 C 3.576005 3.094009 2.553884 3.109197 3.633887 32 H 3.130441 4.457774 5.177485 6.610738 7.562403 33 H 1.081512 2.857927 3.535853 4.813787 5.839694 34 H 4.325818 2.636022 1.931737 2.518268 3.091262 35 H 4.881224 2.758981 2.165106 1.093256 2.160763 36 H 8.158499 5.738126 5.873861 4.948795 5.667142 37 H 8.624842 6.513816 6.805438 6.302512 7.044026 38 H 10.098441 8.298132 8.549717 8.274553 8.869763 39 H 8.597300 7.242207 6.944066 7.084084 7.226421 40 H 6.815516 5.102348 4.625161 4.616014 4.793577 41 H 3.882243 3.813243 2.738992 3.880325 3.831699 42 H 5.350128 6.098220 5.430624 6.173898 6.104131 43 H 4.891783 5.048399 4.688132 5.081821 5.385047 44 H 2.737531 1.091313 2.188174 2.812985 4.234516 45 H 3.312164 1.091496 2.178783 2.761587 4.187965 46 H 5.995349 4.198347 2.768707 2.164684 1.091954 47 H 6.785970 4.710123 3.502258 2.170279 1.092176 48 H 5.788256 4.238518 2.812791 2.173054 1.092228 16 17 18 19 20 16 C 0.000000 17 C 2.429735 0.000000 18 C 2.224257 1.366952 0.000000 19 C 7.738123 6.609560 5.703058 0.000000 20 C 3.595644 2.535500 1.474306 4.228839 0.000000 21 C 4.715217 3.025447 2.501845 3.721639 1.400727 22 C 5.972755 4.403261 3.774342 2.455148 2.421124 23 C 6.316073 5.196217 4.264597 1.438471 2.790369 24 C 5.540565 4.938618 3.765136 2.455477 2.420962 25 C 4.156288 3.757903 2.487127 3.722947 1.400070 26 C 3.860530 6.239524 5.756247 10.310242 6.771705 27 C 4.886522 7.253411 6.581783 10.585192 7.410765 28 C 6.136901 8.539069 7.932191 11.931906 8.792353 29 C 6.575024 8.977557 8.558332 12.956972 9.567980 30 C 5.854590 8.184562 7.945630 12.740832 9.087722 31 C 4.506355 6.819510 6.584365 11.481918 7.747494 32 H 6.787397 8.032531 7.113738 8.933620 7.202938 33 H 5.693013 7.613178 7.195815 11.271267 8.060751 34 H 2.491325 4.244672 3.224525 7.116675 3.821255 35 H 2.120848 4.258566 4.327453 9.802553 5.701906 36 H 3.488397 1.079789 2.209338 6.601206 2.935899 37 H 4.816421 2.736739 2.724063 4.589068 2.160222 38 H 6.861488 5.070087 4.649754 2.672744 3.405736 39 H 6.186420 5.878650 4.636553 2.673341 3.405604 40 H 3.776982 4.025584 2.685242 4.598523 2.150090 41 H 4.924837 7.179563 6.332790 9.851821 6.976356 42 H 7.640315 10.044303 9.636483 13.981501 10.641341 43 H 6.488333 8.726438 8.630325 13.615774 9.846526 44 H 3.353150 5.095633 4.948587 9.803258 6.061122 45 H 2.570665 3.937437 3.503405 8.036681 4.419716 46 H 2.755800 4.782502 4.179887 8.578681 5.082588 47 H 2.693836 4.480915 4.400262 9.451391 5.594134 48 H 3.436560 5.703712 5.402373 10.248087 6.530174 21 22 23 24 25 21 C 0.000000 22 C 1.386053 0.000000 23 C 2.407128 1.399636 0.000000 24 C 2.790633 2.428032 1.398829 0.000000 25 C 2.416368 2.791357 2.407702 1.387134 0.000000 26 C 8.034115 9.080720 9.039859 7.944200 6.730195 27 C 8.733634 9.649738 9.412289 8.203063 7.111933 28 C 10.115631 11.035511 10.780238 9.552832 8.482545 29 C 10.850423 11.869331 11.742750 10.573711 9.423347 30 C 10.302186 11.418597 11.453441 10.380561 9.144371 31 C 8.939435 10.077182 10.167911 9.143963 7.878182 32 H 8.008373 8.450712 8.141558 7.344559 6.840304 33 H 9.077809 10.043206 10.094838 9.192951 8.133686 34 H 5.147929 6.033002 5.862352 4.743799 3.560776 35 H 6.794629 8.066514 8.393252 7.545596 6.169781 36 H 2.926336 4.246249 5.260669 5.277731 4.281287 37 H 1.084730 2.136220 3.387059 3.875138 3.402831 38 H 2.149796 1.083985 2.155912 3.408329 3.875294 39 H 3.874674 3.408442 2.155076 1.084069 2.150744 40 H 3.396737 3.875150 3.392529 2.145773 1.083828 41 H 8.320406 9.121851 8.750738 7.486351 6.496479 42 H 11.929622 12.938796 12.785958 11.597600 10.467665 43 H 11.010821 12.179270 12.299795 11.276094 10.007938 44 H 7.011114 8.166639 8.478838 7.717294 6.485832 45 H 5.358737 6.446401 6.726395 6.009572 4.828546 46 H 6.436613 7.426817 7.302738 6.151312 4.917246 47 H 6.788686 7.947521 8.097690 7.137509 5.822583 48 H 7.832019 8.936730 8.932305 7.824990 6.540571 26 27 28 29 30 26 C 0.000000 27 C 1.394265 0.000000 28 C 2.403452 1.386305 0.000000 29 C 2.824262 2.432350 1.385424 0.000000 30 C 2.444199 2.791715 2.382229 1.391355 0.000000 31 C 1.394863 2.381668 2.719014 2.393336 1.384744 32 H 5.538033 5.460799 6.248772 7.029848 7.090279 33 H 3.043294 3.520795 3.890389 3.882318 3.444841 34 H 3.201226 3.618063 5.003929 5.885388 5.640380 35 H 2.746145 4.028820 4.976929 5.027232 4.068424 36 H 7.292262 8.328245 9.607618 10.013542 9.174877 37 H 8.324806 9.163217 10.527344 11.146072 10.474041 38 H 10.055855 10.669844 12.055808 12.858267 12.360957 39 H 8.178493 8.254744 9.556209 10.671601 10.618981 40 H 5.917755 6.183591 7.535037 8.527969 8.342130 41 H 2.150795 1.082285 2.146864 3.405844 3.873839 42 H 3.907209 3.405667 2.145027 1.083251 2.166065 43 H 3.410023 3.874696 3.380834 2.166578 1.083606 44 H 2.741704 3.981189 4.907646 4.961771 4.031671 45 H 3.457104 4.469232 5.686383 6.112943 5.418020 46 H 3.342121 3.695048 4.798498 5.509058 5.278211 47 H 4.007121 4.738230 5.662842 5.990080 5.428831 48 H 2.666634 3.188501 3.946253 4.278967 3.899610 31 32 33 34 35 31 C 0.000000 32 H 6.392233 0.000000 33 H 2.989410 4.163155 0.000000 34 H 4.435826 4.932437 4.906639 0.000000 35 H 2.797018 7.119551 4.729500 3.520666 0.000000 36 H 7.813927 8.859339 8.545164 5.285113 5.201863 37 H 9.092605 8.487865 9.253903 5.679003 6.800047 38 H 11.005933 9.224242 10.887327 7.058000 8.934915 39 H 9.455297 7.365448 9.468727 5.023094 8.089595 40 H 7.132140 6.440267 7.540100 2.766262 5.629877 41 H 3.371948 5.109202 4.100351 3.186755 4.523976 42 H 3.388375 7.790324 4.644152 6.938290 6.034394 43 H 2.134430 7.889418 3.967742 6.558124 4.534585 44 H 2.798724 5.163056 2.697119 3.625938 2.579919 45 H 4.100128 4.600284 3.800093 2.519020 3.084810 46 H 4.276948 7.310919 6.171024 2.647283 3.063417 47 H 4.434071 8.537998 6.762375 3.912319 2.516504 48 H 3.098746 7.776502 5.646418 3.745258 2.484367 36 37 38 39 40 36 H 0.000000 37 H 2.308866 0.000000 38 H 4.711294 2.465138 0.000000 39 H 6.291667 4.959142 4.300603 0.000000 40 H 4.750380 4.297005 4.959104 2.479996 0.000000 41 H 8.256439 8.862650 10.164896 7.433156 5.520365 42 H 11.075783 12.229136 13.932065 11.656343 9.553075 43 H 9.665492 11.096970 13.088432 11.568807 9.250140 44 H 5.987684 7.016995 8.971595 8.240525 6.053649 45 H 4.847812 5.473944 7.270176 6.577919 4.516098 46 H 5.792104 6.866653 8.452499 6.383986 4.037079 47 H 5.369842 6.969183 8.878250 7.559989 5.162567 48 H 6.699617 8.106514 9.926893 8.094989 5.701235 41 42 43 44 45 41 H 0.000000 42 H 4.286715 0.000000 43 H 4.956937 2.529283 0.000000 44 H 4.474015 5.958797 4.505925 0.000000 45 H 4.549110 7.168246 6.067904 1.778788 0.000000 46 H 3.531614 6.471799 6.112254 4.755918 4.380235 47 H 4.909386 6.910767 6.009200 4.917546 4.846150 48 H 3.537012 5.181586 4.605512 4.438629 4.750332 46 47 48 46 H 0.000000 47 H 1.776669 0.000000 48 H 1.775895 1.772881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2355497 0.0725847 0.0650961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8520941780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000088 0.003874 -0.005312 Rot= 1.000000 -0.000191 0.000036 0.000038 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2439 2174. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88086727 A.U. after 10 cycles NFock= 10 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 0.000193586 -0.000274059 0.000014879 2 9 0.000121578 0.000142806 0.000077406 3 9 -0.000065062 0.000034051 0.000052780 4 8 0.000190069 0.000304678 -0.000587998 5 7 -0.000545067 -0.000258886 -0.000232049 6 7 0.000064223 0.000663502 -0.000426092 7 7 -0.000094236 -0.000301545 0.000385933 8 7 -0.000173964 -0.000383176 0.000189866 9 7 0.000110176 -0.000082518 -0.000046733 10 6 0.001057923 -0.000039271 0.000378893 11 6 -0.000356010 0.000021069 -0.000152215 12 6 -0.000100642 0.000312464 -0.000037610 13 6 0.000355102 -0.000372256 0.000174928 14 6 -0.000070721 -0.000062889 0.000032891 15 6 -0.000085304 0.000003444 -0.000059944 16 6 -0.000236002 0.000301537 -0.000013412 17 6 0.000032413 0.000092247 0.000222712 18 6 -0.000170428 0.000022136 0.000085548 19 6 -0.000263758 0.000183450 0.000072342 20 6 -0.000103535 0.000032599 -0.000027556 21 6 -0.000028657 -0.000005023 0.000248038 22 6 -0.000241766 0.000100766 0.000086386 23 6 0.000212570 -0.000118437 -0.000116599 24 6 -0.000001628 0.000044226 -0.000190243 25 6 0.000250602 -0.000090651 -0.000055791 26 6 0.000054901 0.000032011 0.000037540 27 6 -0.000007733 0.000043310 0.000064591 28 6 0.000175964 -0.000079124 -0.000200876 29 6 -0.000088532 0.000066159 0.000081423 30 6 0.000001784 0.000016198 -0.000005914 31 6 -0.000005530 -0.000066754 -0.000095038 32 1 0.000088888 0.000020832 0.000052038 33 1 -0.000085575 -0.000075477 0.000014394 34 1 -0.000171715 0.000006048 -0.000019358 35 1 0.000070174 -0.000196246 0.000013626 36 1 -0.000017454 -0.000010385 0.000047576 37 1 0.000011151 -0.000022312 0.000031972 38 1 -0.000051443 0.000012221 0.000024045 39 1 0.000036411 -0.000011348 -0.000061530 40 1 0.000050475 -0.000038874 -0.000004753 41 1 -0.000022109 -0.000015220 0.000039044 42 1 0.000012415 0.000001738 -0.000020142 43 1 -0.000006461 0.000000089 0.000003706 44 1 -0.000096419 -0.000039534 0.000024755 45 1 -0.000074071 0.000028546 -0.000060609 46 1 0.000030006 0.000034072 0.000030861 47 1 0.000055586 0.000033808 -0.000012736 48 1 -0.000012172 -0.000010019 -0.000060979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057923 RMS 0.000185656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780013 RMS 0.000159850 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= -8.90D-06 DEPred=-3.29D-05 R= 2.71D-01 Trust test= 2.71D-01 RLast= 5.48D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00300 0.00569 0.00746 0.00897 Eigenvalues --- 0.01101 0.01104 0.01218 0.01478 0.01513 Eigenvalues --- 0.01631 0.01702 0.01784 0.01793 0.01851 Eigenvalues --- 0.02078 0.02103 0.02115 0.02152 0.02157 Eigenvalues --- 0.02186 0.02186 0.02198 0.02208 0.02210 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02265 0.02268 0.02294 0.02380 0.02463 Eigenvalues --- 0.02500 0.02547 0.03221 0.04352 0.04564 Eigenvalues --- 0.04949 0.05340 0.05460 0.05571 0.05656 Eigenvalues --- 0.05868 0.06975 0.07710 0.09400 0.12638 Eigenvalues --- 0.15195 0.15918 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16057 0.16106 0.17039 Eigenvalues --- 0.18539 0.18772 0.20508 0.21899 0.22058 Eigenvalues --- 0.22394 0.22764 0.23405 0.23537 0.23602 Eigenvalues --- 0.23769 0.24183 0.24559 0.24921 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25163 0.25547 Eigenvalues --- 0.26826 0.27879 0.29020 0.29299 0.30113 Eigenvalues --- 0.30736 0.32802 0.33583 0.34361 0.34525 Eigenvalues --- 0.34570 0.34629 0.34687 0.34958 0.35290 Eigenvalues --- 0.35366 0.35492 0.35525 0.35531 0.35548 Eigenvalues --- 0.35599 0.35702 0.35771 0.36029 0.36315 Eigenvalues --- 0.36566 0.38999 0.39776 0.41886 0.42535 Eigenvalues --- 0.43095 0.43287 0.44070 0.45769 0.46443 Eigenvalues --- 0.46718 0.46832 0.46901 0.47048 0.47340 Eigenvalues --- 0.47756 0.48111 0.48359 0.50105 0.52478 Eigenvalues --- 0.52744 0.53562 0.54173 0.56057 0.59798 Eigenvalues --- 0.64186 0.64756 1.29287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.84683046D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89531 0.38140 -0.16854 -0.05159 -0.01722 RFO-DIIS coefs: -0.03936 Iteration 1 RMS(Cart)= 0.01010906 RMS(Int)= 0.00001432 Iteration 2 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27823 0.00004 -0.00014 0.00005 -0.00009 3.27814 R2 3.24505 -0.00002 0.00003 -0.00003 0.00001 3.24506 R3 2.55819 -0.00002 0.00001 0.00005 0.00006 2.55825 R4 2.53901 -0.00009 0.00004 -0.00020 -0.00016 2.53885 R5 2.65571 -0.00027 0.00007 -0.00043 -0.00037 2.65534 R6 1.84109 0.00000 0.00010 -0.00009 0.00001 1.84110 R7 2.54722 0.00042 -0.00016 0.00048 0.00032 2.54754 R8 2.54248 -0.00018 0.00005 -0.00020 -0.00015 2.54233 R9 2.73868 0.00014 -0.00007 0.00007 0.00000 2.73868 R10 2.49346 0.00005 0.00000 0.00007 0.00007 2.49354 R11 2.56906 -0.00002 -0.00002 -0.00006 -0.00008 2.56898 R12 2.49457 0.00053 -0.00014 0.00049 0.00035 2.49492 R13 2.45915 0.00020 0.00004 0.00006 0.00010 2.45925 R14 2.60999 0.00019 -0.00005 0.00016 0.00011 2.61009 R15 2.18792 0.00008 -0.00002 0.00000 -0.00001 2.18790 R16 2.04203 0.00011 -0.00005 0.00019 0.00014 2.04217 R17 2.04376 0.00002 -0.00001 0.00004 0.00003 2.04379 R18 2.92875 0.00021 -0.00022 0.00047 0.00025 2.92900 R19 2.06228 0.00004 0.00011 -0.00006 0.00005 2.06233 R20 2.06263 -0.00006 0.00004 -0.00007 -0.00002 2.06260 R21 2.94655 0.00064 0.00008 0.00060 0.00067 2.94722 R22 2.87967 0.00004 -0.00011 0.00022 0.00011 2.87978 R23 2.90016 0.00001 0.00004 -0.00004 -0.00000 2.90016 R24 2.84673 0.00060 -0.00004 0.00065 0.00061 2.84735 R25 2.06595 -0.00017 -0.00004 -0.00005 -0.00009 2.06587 R26 2.06349 0.00001 0.00001 -0.00000 0.00001 2.06351 R27 2.06391 -0.00006 0.00004 -0.00009 -0.00005 2.06386 R28 2.06401 0.00005 -0.00004 0.00010 0.00006 2.06408 R29 2.58316 -0.00015 -0.00000 -0.00009 -0.00009 2.58307 R30 2.04050 0.00005 -0.00003 0.00007 0.00004 2.04055 R31 2.78603 -0.00005 0.00001 -0.00008 -0.00007 2.78596 R32 2.71832 -0.00013 0.00006 -0.00013 -0.00007 2.71825 R33 2.64699 0.00019 -0.00007 0.00017 0.00010 2.64709 R34 2.64575 0.00026 -0.00011 0.00025 0.00015 2.64589 R35 2.61926 -0.00017 0.00005 -0.00020 -0.00015 2.61911 R36 2.04984 -0.00000 0.00000 0.00001 0.00002 2.04986 R37 2.64493 0.00026 -0.00010 0.00027 0.00017 2.64510 R38 2.04843 0.00003 -0.00001 0.00006 0.00004 2.04848 R39 2.64340 0.00015 -0.00006 0.00014 0.00008 2.64349 R40 2.62130 -0.00017 0.00006 -0.00019 -0.00013 2.62117 R41 2.04859 0.00006 -0.00003 0.00009 0.00006 2.04866 R42 2.04814 0.00001 0.00000 0.00001 0.00002 2.04816 R43 2.63478 0.00000 -0.00005 0.00003 -0.00002 2.63476 R44 2.63591 -0.00003 0.00002 -0.00003 -0.00001 2.63590 R45 2.61974 0.00012 -0.00004 0.00016 0.00013 2.61987 R46 2.04522 0.00001 0.00001 -0.00003 -0.00002 2.04520 R47 2.61807 0.00008 -0.00005 0.00008 0.00003 2.61810 R48 2.62928 -0.00002 0.00003 -0.00002 0.00002 2.62930 R49 2.04705 0.00002 -0.00001 0.00002 0.00001 2.04706 R50 2.61679 -0.00002 -0.00001 -0.00005 -0.00006 2.61673 R51 2.04772 0.00000 0.00000 0.00001 0.00001 2.04773 A1 1.56163 0.00035 -0.00004 0.00056 0.00052 1.56215 A2 1.87011 -0.00029 0.00038 -0.00116 -0.00078 1.86933 A3 1.91487 -0.00039 0.00028 -0.00107 -0.00079 1.91408 A4 2.10965 0.00035 -0.00004 0.00098 0.00094 2.11059 A5 2.25635 0.00004 -0.00022 0.00018 -0.00005 2.25630 A6 1.78868 0.00074 -0.00053 0.00204 0.00151 1.79019 A7 1.78568 0.00053 -0.00040 0.00156 0.00116 1.78684 A8 1.95469 0.00018 0.00008 0.00024 0.00033 1.95502 A9 2.00860 -0.00078 0.00058 -0.00225 -0.00167 2.00692 A10 2.12319 0.00040 -0.00031 0.00116 0.00085 2.12404 A11 2.15138 0.00038 -0.00027 0.00108 0.00082 2.15220 A12 1.92691 -0.00010 0.00007 -0.00027 -0.00020 1.92671 A13 2.14349 -0.00006 0.00010 -0.00025 -0.00015 2.14333 A14 2.21275 0.00017 -0.00017 0.00053 0.00036 2.21311 A15 1.94493 0.00003 0.00011 -0.00003 0.00008 1.94502 A16 1.90253 0.00003 -0.00020 0.00011 -0.00009 1.90244 A17 1.85876 0.00003 0.00003 0.00037 0.00041 1.85917 A18 1.93191 -0.00007 -0.00009 -0.00027 -0.00036 1.93155 A19 1.91880 0.00001 -0.00000 0.00016 0.00015 1.91895 A20 1.90514 -0.00003 0.00015 -0.00032 -0.00017 1.90497 A21 1.91299 0.00023 0.00007 0.00055 0.00063 1.91362 A22 1.93082 0.00010 0.00012 0.00078 0.00090 1.93172 A23 1.86722 -0.00023 -0.00025 -0.00042 -0.00067 1.86655 A24 1.91936 -0.00009 -0.00012 0.00031 0.00018 1.91954 A25 1.90657 -0.00018 -0.00028 -0.00039 -0.00067 1.90590 A26 1.92608 0.00017 0.00045 -0.00085 -0.00040 1.92568 A27 1.93859 -0.00029 0.00018 -0.00039 -0.00021 1.93838 A28 1.92706 0.00058 0.00002 0.00198 0.00199 1.92905 A29 1.88733 -0.00008 0.00009 -0.00089 -0.00081 1.88652 A30 1.90953 -0.00008 -0.00015 0.00029 0.00014 1.90966 A31 1.91058 0.00010 0.00010 -0.00064 -0.00053 1.91005 A32 1.88995 -0.00024 -0.00024 -0.00038 -0.00062 1.88933 A33 1.91728 -0.00008 0.00002 -0.00033 -0.00031 1.91697 A34 1.92476 0.00001 0.00002 0.00010 0.00012 1.92487 A35 1.92854 0.00005 0.00004 0.00011 0.00015 1.92868 A36 1.90010 0.00003 -0.00004 0.00007 0.00003 1.90013 A37 1.89882 0.00002 -0.00003 -0.00002 -0.00005 1.89877 A38 1.89380 -0.00002 -0.00001 0.00008 0.00007 1.89387 A39 1.98818 -0.00042 0.00000 -0.00057 -0.00058 1.98760 A40 2.13442 -0.00015 0.00005 0.00010 0.00015 2.13457 A41 2.16035 0.00057 -0.00004 0.00041 0.00036 2.16072 A42 1.92663 -0.00020 0.00009 -0.00046 -0.00038 1.92625 A43 2.10970 0.00011 -0.00008 0.00023 0.00016 2.10985 A44 2.24664 0.00009 0.00000 0.00017 0.00017 2.24681 A45 1.99355 0.00009 -0.00014 0.00026 0.00012 1.99367 A46 2.08506 -0.00004 0.00005 -0.00009 -0.00004 2.08502 A47 2.20449 -0.00005 0.00009 -0.00016 -0.00007 2.20442 A48 2.11083 -0.00006 0.00003 -0.00014 -0.00011 2.11073 A49 2.09101 -0.00004 0.00003 -0.00005 -0.00001 2.09100 A50 2.08134 0.00010 -0.00006 0.00018 0.00012 2.08146 A51 2.10549 -0.00006 0.00005 -0.00011 -0.00006 2.10542 A52 2.09762 0.00007 -0.00006 0.00015 0.00010 2.09772 A53 2.07992 -0.00001 0.00001 -0.00004 -0.00003 2.07989 A54 2.08673 -0.00005 0.00003 -0.00007 -0.00004 2.08669 A55 2.10325 -0.00002 0.00004 -0.00006 -0.00003 2.10323 A56 2.09317 0.00008 -0.00007 0.00013 0.00006 2.09323 A57 2.09045 -0.00011 0.00002 -0.00014 -0.00012 2.09034 A58 2.09189 -0.00001 0.00007 -0.00003 0.00004 2.09193 A59 2.10083 0.00012 -0.00009 0.00017 0.00008 2.10091 A60 2.08721 -0.00007 0.00006 -0.00009 -0.00002 2.08719 A61 2.09287 0.00008 -0.00007 0.00014 0.00006 2.09294 A62 2.10310 -0.00001 0.00001 -0.00005 -0.00004 2.10306 A63 2.10472 -0.00004 0.00001 -0.00009 -0.00008 2.10465 A64 2.08323 0.00008 -0.00004 0.00021 0.00017 2.08340 A65 2.09520 -0.00004 0.00003 -0.00012 -0.00009 2.09511 A66 2.10603 -0.00001 -0.00019 0.00024 0.00005 2.10608 A67 2.12980 0.00002 0.00013 -0.00017 -0.00004 2.12976 A68 2.04691 -0.00002 0.00004 -0.00006 -0.00002 2.04689 A69 2.08780 0.00002 -0.00002 0.00006 0.00004 2.08784 A70 2.09501 -0.00006 0.00002 -0.00019 -0.00017 2.09484 A71 2.10036 0.00004 0.00000 0.00013 0.00013 2.10049 A72 2.06820 0.00004 -0.00003 0.00011 0.00008 2.06828 A73 2.07350 0.00004 -0.00002 0.00003 0.00002 2.07352 A74 2.14149 -0.00007 0.00005 -0.00015 -0.00010 2.14139 A75 2.06238 0.00003 -0.00004 0.00009 0.00005 2.06243 A76 2.09730 -0.00003 0.00005 -0.00013 -0.00008 2.09722 A77 2.12351 -0.00000 -0.00001 0.00004 0.00003 2.12354 A78 2.07888 -0.00001 0.00003 -0.00004 -0.00001 2.07887 A79 2.12387 0.00001 -0.00002 0.00007 0.00006 2.12393 A80 2.08043 -0.00000 -0.00001 -0.00004 -0.00005 2.08038 A81 2.07893 -0.00006 0.00006 -0.00014 -0.00008 2.07885 A82 2.05530 0.00001 -0.00002 0.00005 0.00003 2.05533 A83 2.14891 0.00005 -0.00005 0.00009 0.00004 2.14895 A84 3.13825 0.00026 0.00158 0.00410 0.00568 3.14393 A85 3.14133 0.00006 -0.00168 0.00501 0.00333 3.14466 D1 -0.00281 0.00014 -0.00085 0.00507 0.00422 0.00141 D2 3.11644 0.00008 -0.00057 0.00194 0.00138 3.11782 D3 0.00930 -0.00011 0.00081 -0.00446 -0.00364 0.00566 D4 -3.11176 -0.00004 0.00028 -0.00170 -0.00142 -3.11318 D5 1.21556 0.00016 0.00240 0.00077 0.00316 1.21872 D6 -0.90384 0.00005 0.00242 -0.00048 0.00194 -0.90190 D7 -3.00240 -0.00007 0.00196 0.00036 0.00233 -3.00008 D8 0.00737 -0.00004 0.00024 -0.00139 -0.00115 0.00622 D9 3.08240 -0.00001 0.00045 -0.00015 0.00031 3.08271 D10 -0.00846 0.00002 -0.00017 0.00085 0.00068 -0.00778 D11 -3.14139 0.00002 -0.00017 0.00028 0.00012 -3.14127 D12 -3.07623 -0.00003 -0.00042 -0.00056 -0.00098 -3.07722 D13 0.07402 -0.00003 -0.00042 -0.00113 -0.00154 0.07248 D14 -1.57248 -0.00006 0.00032 -0.00189 -0.00157 -1.57405 D15 2.57338 -0.00001 0.00050 -0.00160 -0.00111 2.57227 D16 0.52006 -0.00001 0.00040 -0.00148 -0.00108 0.51898 D17 1.48814 -0.00004 0.00060 -0.00042 0.00018 1.48832 D18 -0.64919 0.00001 0.00078 -0.00013 0.00065 -0.64855 D19 -2.70251 0.00001 0.00068 -0.00001 0.00067 -2.70183 D20 -0.00418 0.00006 -0.00025 0.00155 0.00130 -0.00288 D21 3.13164 -0.00001 0.00003 -0.00008 -0.00004 3.13160 D22 -0.00065 -0.00005 0.00016 -0.00108 -0.00092 -0.00158 D23 -3.13637 0.00002 -0.00013 0.00058 0.00045 -3.13592 D24 0.00541 0.00002 0.00001 0.00011 0.00012 0.00553 D25 3.13791 0.00002 0.00001 0.00069 0.00070 3.13861 D26 -0.00452 -0.00013 0.00064 -0.00418 -0.00354 -0.00806 D27 -3.12339 -0.00005 0.00035 -0.00099 -0.00065 -3.12404 D28 0.01210 0.00004 0.00001 0.00062 0.00063 0.01273 D29 3.14066 0.00004 -0.00014 0.00132 0.00119 -3.14134 D30 0.94054 -0.00012 -0.00037 0.00340 0.00304 0.94358 D31 3.06682 0.00009 -0.00025 0.00493 0.00468 3.07150 D32 -1.10009 0.00013 0.00005 0.00382 0.00387 -1.09622 D33 3.06088 -0.00011 -0.00060 0.00333 0.00273 3.06361 D34 -1.09603 0.00010 -0.00049 0.00486 0.00437 -1.09165 D35 1.02025 0.00014 -0.00019 0.00375 0.00356 1.02382 D36 -1.11615 -0.00019 -0.00048 0.00286 0.00238 -1.11377 D37 1.01013 0.00003 -0.00036 0.00439 0.00403 1.01416 D38 3.12641 0.00007 -0.00006 0.00328 0.00322 3.12963 D39 -1.01419 0.00014 0.00407 0.00024 0.00431 -1.00988 D40 1.10740 0.00024 0.00402 0.00168 0.00570 1.11309 D41 -3.11097 0.00024 0.00378 0.00182 0.00561 -3.10536 D42 -3.12982 -0.00016 0.00398 -0.00116 0.00282 -3.12700 D43 -1.00824 -0.00005 0.00393 0.00028 0.00421 -1.00403 D44 1.05659 -0.00006 0.00369 0.00042 0.00411 1.06070 D45 1.04881 0.00002 0.00412 -0.00033 0.00379 1.05260 D46 -3.11279 0.00012 0.00407 0.00111 0.00518 -3.10761 D47 -1.04796 0.00012 0.00383 0.00125 0.00508 -1.04288 D48 -0.03009 0.00011 0.00575 0.00008 0.00583 -0.02426 D49 -3.13884 0.00016 0.00697 -0.00075 0.00622 -3.13262 D50 2.03931 0.00015 0.00555 0.00029 0.00584 2.04515 D51 -1.06944 0.00020 0.00677 -0.00054 0.00623 -1.06321 D52 -2.13168 0.00003 0.00550 -0.00012 0.00538 -2.12630 D53 1.04275 0.00008 0.00673 -0.00095 0.00577 1.04853 D54 1.01062 0.00023 -0.00059 0.00086 0.00027 1.01089 D55 3.10496 0.00022 -0.00062 0.00080 0.00018 3.10514 D56 -1.08452 0.00023 -0.00059 0.00103 0.00044 -1.08408 D57 -1.12119 -0.00026 -0.00063 -0.00156 -0.00219 -1.12338 D58 0.97315 -0.00027 -0.00066 -0.00162 -0.00228 0.97087 D59 3.06686 -0.00026 -0.00063 -0.00139 -0.00202 3.06484 D60 3.09353 0.00002 -0.00031 -0.00090 -0.00120 3.09233 D61 -1.09531 0.00001 -0.00033 -0.00096 -0.00129 -1.09660 D62 0.99839 0.00002 -0.00031 -0.00072 -0.00103 0.99736 D63 2.37754 0.00003 0.00016 -0.00437 -0.00421 2.37333 D64 -0.78862 -0.00005 0.00047 -0.00782 -0.00735 -0.79597 D65 -1.76693 -0.00000 0.00029 -0.00337 -0.00308 -1.77001 D66 1.35009 -0.00008 0.00060 -0.00682 -0.00622 1.34387 D67 0.31432 -0.00006 0.00019 -0.00420 -0.00401 0.31031 D68 -2.85184 -0.00015 0.00050 -0.00765 -0.00715 -2.85899 D69 -0.01397 0.00007 -0.00065 0.00318 0.00253 -0.01145 D70 -3.14149 0.00007 -0.00049 0.00242 0.00193 -3.13956 D71 3.10503 -0.00001 -0.00006 0.00015 0.00008 3.10511 D72 -0.02249 -0.00001 0.00010 -0.00061 -0.00052 -0.02300 D73 2.85427 0.00000 0.00031 -0.00007 0.00024 2.85451 D74 -0.28859 0.00000 0.00035 -0.00017 0.00018 -0.28841 D75 -0.30206 0.00001 0.00014 0.00072 0.00086 -0.30120 D76 2.83826 0.00001 0.00018 0.00063 0.00081 2.83907 D77 3.12865 -0.00000 0.00010 -0.00022 -0.00012 3.12853 D78 -0.03221 0.00000 0.00003 -0.00008 -0.00004 -0.03225 D79 -0.01169 -0.00000 0.00005 -0.00012 -0.00007 -0.01175 D80 3.11064 0.00000 -0.00001 0.00002 0.00001 3.11065 D81 -3.13193 0.00000 -0.00007 0.00012 0.00005 -3.13187 D82 0.00213 -0.00001 -0.00003 -0.00004 -0.00007 0.00206 D83 0.00842 -0.00000 -0.00003 0.00003 -0.00000 0.00842 D84 -3.14071 -0.00001 0.00001 -0.00014 -0.00012 -3.14083 D85 0.00686 0.00000 -0.00005 0.00013 0.00008 0.00694 D86 3.13884 0.00001 -0.00005 0.00016 0.00011 3.13895 D87 -3.11566 -0.00000 0.00001 -0.00002 -0.00000 -3.11566 D88 0.01632 -0.00000 0.00001 0.00001 0.00003 0.01634 D89 3.13883 0.00000 0.00003 -0.00002 0.00001 3.13883 D90 0.00130 -0.00000 0.00002 -0.00005 -0.00002 0.00127 D91 0.00679 -0.00000 0.00003 -0.00005 -0.00002 0.00677 D92 -3.13073 -0.00000 0.00002 -0.00007 -0.00005 -3.13078 D93 3.14115 -0.00001 -0.00000 -0.00007 -0.00007 3.14108 D94 0.00272 0.00000 -0.00003 0.00006 0.00003 0.00275 D95 -0.00451 -0.00000 0.00000 -0.00005 -0.00004 -0.00455 D96 3.14025 0.00001 -0.00003 0.00009 0.00006 3.14031 D97 -0.00042 0.00000 -0.00000 0.00006 0.00006 -0.00036 D98 -3.13442 0.00001 -0.00004 0.00022 0.00018 -3.13424 D99 3.13800 -0.00000 0.00003 -0.00008 -0.00005 3.13795 D100 0.00399 0.00000 -0.00001 0.00008 0.00008 0.00407 D101 -3.11002 0.00000 0.00028 -0.00036 -0.00008 -3.11009 D102 0.02565 0.00003 0.00060 -0.00048 0.00011 0.02577 D103 0.00025 -0.00004 -0.00088 0.00044 -0.00045 -0.00020 D104 3.13592 -0.00002 -0.00057 0.00031 -0.00026 3.13566 D105 -0.02212 0.00010 0.00061 0.00035 0.00096 -0.02116 D106 3.10882 -0.00003 -0.00030 0.00013 -0.00017 3.10864 D107 -3.13192 0.00015 0.00180 -0.00046 0.00134 -3.13059 D108 -0.00099 0.00002 0.00088 -0.00068 0.00020 -0.00079 D109 3.14065 0.00001 0.00034 -0.00028 0.00006 3.14071 D110 0.00064 0.00003 0.00029 0.00016 0.00044 0.00108 D111 0.00500 -0.00001 0.00002 -0.00015 -0.00013 0.00487 D112 -3.13501 0.00001 -0.00003 0.00029 0.00025 -3.13476 D113 -3.14080 0.00002 0.00032 -0.00010 0.00022 -3.14058 D114 -0.00007 0.00000 -0.00013 0.00026 0.00013 0.00006 D115 -0.00079 -0.00000 0.00037 -0.00053 -0.00016 -0.00095 D116 3.13994 -0.00002 -0.00007 -0.00018 -0.00025 3.13968 D117 0.00006 -0.00002 -0.00039 0.00030 -0.00010 -0.00004 D118 3.14073 -0.00004 -0.00066 0.00040 -0.00026 3.14047 D119 -3.14065 0.00000 0.00006 -0.00006 -0.00000 -3.14066 D120 0.00001 -0.00002 -0.00020 0.00004 -0.00017 -0.00015 D121 3.13191 -0.00011 -0.00114 0.00010 -0.00105 3.13086 D122 0.00084 0.00001 -0.00024 0.00031 0.00007 0.00092 D123 -0.00878 -0.00009 -0.00089 0.00000 -0.00089 -0.00967 D124 -3.13985 0.00003 0.00002 0.00022 0.00023 -3.13962 Item Value Threshold Converged? Maximum Force 0.000780 0.000002 NO RMS Force 0.000160 0.000001 NO Maximum Displacement 0.041919 0.000006 NO RMS Displacement 0.010113 0.000004 NO Predicted change in Energy=-1.415018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972280 7.915887 6.652221 2 9 0 -2.013917 10.806997 2.895652 3 9 0 2.342096 9.538595 -0.062497 4 8 0 1.104006 8.403316 4.432445 5 7 0 1.143327 11.158908 5.059948 6 7 0 2.188783 10.882478 5.864922 7 7 0 2.720973 12.532985 4.416691 8 7 0 -0.483012 7.360572 6.491349 9 7 0 3.719567 4.254321 12.049937 10 6 0 3.107629 11.730728 5.443814 11 6 0 1.479483 12.138697 4.201484 12 6 0 -0.081254 10.387796 5.138141 13 6 0 -0.046142 9.170021 4.179932 14 6 0 -1.333438 8.309164 4.364742 15 6 0 -1.314702 7.083685 3.441081 16 6 0 -1.464980 7.855897 5.795666 17 6 0 -2.202433 7.229109 8.024985 18 6 0 -0.879016 7.005614 7.766066 19 6 0 2.943104 4.723750 11.330760 20 6 0 0.106688 6.425951 8.696575 21 6 0 -0.148136 6.370469 10.072865 22 6 0 0.776370 5.810162 10.940198 23 6 0 1.978939 5.303155 10.434229 24 6 0 2.249831 5.361315 9.063069 25 6 0 1.315844 5.920674 8.203575 26 6 0 0.057388 9.666004 2.742716 27 6 0 1.170242 9.356359 1.961929 28 6 0 1.259490 9.850149 0.669551 29 6 0 0.280356 10.651735 0.105462 30 6 0 -0.834559 10.967160 0.875765 31 6 0 -0.923632 10.472705 2.166118 32 1 0 4.087799 11.777059 5.896542 33 1 0 0.795947 12.526936 3.458684 34 1 0 0.980548 7.978907 5.300682 35 1 0 -2.197254 8.933955 4.122741 36 1 0 -2.761178 7.012141 8.923162 37 1 0 -1.067280 6.783390 10.474521 38 1 0 0.578143 5.770497 12.005189 39 1 0 3.184134 4.967477 8.679340 40 1 0 1.515181 5.963332 7.139081 41 1 0 1.960909 8.738201 2.366955 42 1 0 0.392998 11.016693 -0.908224 43 1 0 -1.633784 11.590267 0.492106 44 1 0 -0.926063 11.037849 4.904156 45 1 0 -0.167649 10.046363 6.171241 46 1 0 -0.427010 6.480805 3.643364 47 1 0 -2.203279 6.470769 3.607067 48 1 0 -1.298136 7.394009 2.393961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.836196 0.000000 3 F 8.715687 5.416118 0.000000 4 O 4.667022 4.226211 4.798565 0.000000 5 N 5.476380 3.843983 5.504716 2.826409 0.000000 6 N 6.004754 5.146353 6.079788 3.061858 1.348101 7 N 7.663440 5.264198 5.401207 4.434974 2.188798 8 N 2.555526 5.210620 7.461763 2.800897 4.372784 9 N 9.344690 12.633739 13.286536 9.059885 10.157277 10 C 7.278636 5.794535 5.975863 4.013607 2.081541 11 C 6.607301 3.960109 5.068152 3.761302 1.345343 12 C 4.093996 2.989929 5.800034 2.416817 1.449249 13 C 4.030800 2.863775 4.882390 1.405147 2.478898 14 C 2.841308 2.976650 5.884003 2.440200 3.839103 15 C 3.708308 3.827459 5.627949 2.928203 5.026934 16 C 1.734715 4.173776 7.186332 2.959346 4.272520 17 C 1.717210 6.256747 9.560012 5.021717 5.952215 18 C 2.539882 6.281676 8.836172 4.122981 5.353764 19 C 8.189641 11.520807 12.383466 8.031702 9.163708 20 C 3.984888 7.572400 9.560697 4.804937 6.058098 21 C 4.697330 8.641545 10.907054 6.124921 7.051692 22 C 6.072331 9.872628 11.722286 7.013034 7.957454 23 C 6.756073 10.152109 11.324843 6.811602 7.991932 24 C 6.293526 9.266717 10.036639 5.657682 7.131718 25 C 4.977507 7.945911 9.081326 4.519934 6.111566 26 C 5.246525 2.369717 3.620130 2.354776 2.962699 27 C 6.421394 3.621472 2.346220 2.648798 3.584359 28 C 7.579023 4.072625 1.343501 4.034461 4.582786 29 C 7.805419 3.615654 2.349056 4.945358 5.054589 30 C 6.873687 2.344457 3.607252 4.793882 4.632083 31 C 5.555124 1.353769 4.062544 3.678304 3.621801 32 H 8.082351 6.868573 6.600632 4.735898 3.122806 33 H 6.757217 3.342234 4.870264 4.248217 2.134531 34 H 4.177975 4.769600 5.748924 0.974269 3.193251 35 H 2.834677 2.246697 6.203830 3.357947 4.121681 36 H 2.453262 7.161719 10.638066 6.086177 6.882242 37 H 4.418319 8.632774 11.412438 6.621580 7.304077 38 H 6.772183 10.727011 12.764761 8.034595 8.808562 39 H 7.120658 9.724751 9.900700 5.845344 7.456454 40 H 4.918009 7.343182 8.082636 3.667215 5.608483 41 H 6.586050 4.512059 2.586149 2.261124 3.712206 42 H 8.837445 4.506294 2.588245 5.988157 6.016834 43 H 7.296551 2.556373 4.508277 5.760071 5.363170 44 H 4.121819 2.295824 6.131579 3.359234 2.078774 45 H 3.554747 3.836242 6.739149 2.709265 2.047287 46 H 4.194172 4.668327 5.545397 2.581222 5.133937 47 H 3.457267 4.398277 6.598309 3.918433 5.940478 48 H 4.605203 3.523141 4.887200 3.308233 5.219453 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.464831 6.428342 0.000000 9 N 9.194029 11.304862 7.629441 0.000000 10 C 1.319522 1.359448 5.752243 9.995599 0.000000 11 C 2.201867 1.320256 5.650252 11.348109 2.088224 12 C 2.434335 3.602055 3.340160 9.991931 3.473596 13 C 3.281249 4.361480 2.967762 10.014073 4.254514 14 C 4.612865 5.855049 2.479014 10.051708 5.709165 15 C 5.707910 6.850792 3.173722 10.366367 6.720338 16 C 4.744994 6.426424 1.301378 8.886326 6.003904 17 C 6.107025 8.086458 2.307754 7.753689 7.424538 18 C 5.296773 7.397976 1.381201 6.860622 6.604006 19 C 8.268876 10.432538 6.489298 1.157789 9.153193 20 C 5.675738 7.902389 2.466634 5.386456 6.908456 21 C 6.597438 8.843115 3.730911 4.831773 7.794902 22 C 7.313120 9.567339 4.876686 3.509212 8.408217 23 C 7.214668 9.435667 5.083352 2.596219 8.215344 24 C 6.380839 8.558250 4.251964 3.508125 7.375923 25 C 5.554351 7.748389 2.870697 4.832093 6.677088 26 C 3.971249 4.256343 4.433881 11.371993 4.567601 27 C 4.312751 4.303670 5.218436 11.588692 4.638385 28 C 5.377841 4.834728 6.567164 12.918145 5.453969 29 C 6.071797 5.299284 7.224545 13.979470 6.136424 30 C 5.834335 5.256593 6.683252 13.808128 6.082019 31 C 4.851412 4.753207 5.346695 12.566522 5.345744 32 H 2.099413 2.151649 6.383687 9.725813 1.080668 33 H 3.230204 2.150242 6.125693 12.279794 3.149375 34 H 3.195140 4.954810 1.985456 8.180905 4.315219 35 H 5.105807 6.101507 3.320311 10.942952 6.140762 36 H 6.988165 8.991217 3.350397 7.705995 8.295410 37 H 6.975161 9.170933 4.066960 5.638443 8.198417 38 H 8.150422 10.387890 5.835821 3.488458 9.218150 39 H 6.625625 8.696068 4.895116 3.486575 7.497736 40 H 5.125936 7.212883 2.522818 5.647703 6.218736 41 H 4.109213 4.379441 4.988110 10.814722 4.442662 42 H 7.008450 6.006108 8.299898 14.990320 6.944599 43 H 6.631752 5.937591 7.430041 14.698909 6.857122 44 H 3.263354 3.971640 4.029622 10.893132 4.128193 45 H 2.519065 4.195935 2.723123 9.122350 3.754155 46 H 5.581435 6.865618 2.981299 9.634408 6.580044 47 H 6.622031 7.852019 3.474213 10.548688 7.697178 48 H 6.031218 6.830355 4.177815 11.325762 6.893439 11 12 13 14 15 11 C 0.000000 12 C 2.525644 0.000000 13 C 3.337819 1.549960 0.000000 14 C 4.754418 2.546924 1.559602 0.000000 15 C 5.825703 3.913893 2.551066 1.534699 0.000000 16 C 5.436327 2.959316 2.520043 1.506751 2.482532 17 C 7.230471 4.776042 4.816758 3.913956 4.671337 18 C 6.679618 4.356784 4.270678 3.670796 4.347576 19 C 10.389908 8.920576 8.935281 8.925772 9.270665 20 C 7.397694 5.328601 5.287092 4.938140 5.483902 21 C 8.390155 6.363559 6.524917 6.143789 6.771271 22 C 9.271191 7.440035 7.593838 7.343904 7.888675 23 C 9.263973 7.625386 7.626915 7.539668 7.932369 24 C 8.376237 6.790031 6.604753 6.603325 6.875987 25 C 7.396439 5.594993 5.348173 5.240249 5.563606 26 C 3.203836 2.505647 1.523912 2.531083 3.006445 27 C 3.585058 3.566291 2.536504 3.624713 3.678028 28 C 4.214309 4.696271 3.806577 4.769942 4.686274 29 C 4.519553 5.052552 4.347802 5.121859 5.138243 30 C 4.217546 4.367034 3.843024 4.414384 4.678970 31 C 3.562753 3.090264 2.553903 3.111719 3.641966 32 H 3.131663 4.459396 5.180045 6.615323 7.565980 33 H 1.081528 2.857617 3.535279 4.810906 5.838161 34 H 4.331399 2.637535 1.931042 2.517853 3.086699 35 H 4.878009 2.760825 2.164782 1.093209 2.160337 36 H 8.158371 5.736151 5.875891 4.949738 5.670152 37 H 8.632283 6.514671 6.808860 6.303032 7.044194 38 H 10.112576 8.301241 8.554597 8.274986 8.868555 39 H 8.624582 7.251393 6.952750 7.084567 7.221996 40 H 6.838558 5.111580 4.634344 4.616764 4.789429 41 H 3.893667 3.817207 2.738907 3.876590 3.823715 42 H 5.343076 6.097455 5.430689 6.173773 6.107475 43 H 4.873673 5.043999 4.688097 5.084599 5.395140 44 H 2.737199 1.091339 2.188046 2.811164 4.234034 45 H 3.312226 1.091483 2.179002 2.764120 4.188909 46 H 5.996495 4.197438 2.768546 2.164462 1.091961 47 H 6.785386 4.710656 3.502481 2.170344 1.092148 48 H 5.787432 4.239586 2.812721 2.173186 1.092262 16 17 18 19 20 16 C 0.000000 17 C 2.430342 0.000000 18 C 2.224593 1.366902 0.000000 19 C 7.738140 6.609199 5.702854 0.000000 20 C 3.595853 2.535377 1.474269 4.228673 0.000000 21 C 4.715401 3.025096 2.501782 3.721525 1.400781 22 C 5.972847 4.402856 3.774192 2.455110 2.421057 23 C 6.316117 5.195924 4.264430 1.438434 2.790239 24 C 5.540640 4.938514 3.765052 2.455512 2.420915 25 C 4.156452 3.757947 2.487150 3.722887 1.400147 26 C 3.861942 6.240802 5.760952 10.320258 6.778555 27 C 4.888080 7.256775 6.588890 10.600901 7.421179 28 C 6.138146 8.541497 7.938836 11.948887 8.802681 29 C 6.575814 8.977609 8.562896 12.970680 9.575732 30 C 5.855153 8.182632 7.948086 12.749817 9.092503 31 C 4.507145 6.817813 6.586511 11.488812 7.751429 32 H 6.798458 8.048672 7.136599 8.977205 7.233518 33 H 5.691387 7.609754 7.200280 11.290243 8.070477 34 H 2.498149 4.256218 3.237807 7.128079 3.835022 35 H 2.120639 4.258408 4.327825 9.803297 5.702472 36 H 3.489024 1.079812 2.209400 6.600916 2.935919 37 H 4.816650 2.736322 2.724069 4.588948 2.160337 38 H 6.861590 5.069632 4.649622 2.672746 3.405703 39 H 6.186503 5.878628 4.636514 2.673485 3.405601 40 H 3.777291 4.025876 2.685450 4.598446 2.150270 41 H 4.926585 7.184990 6.341721 9.870680 6.989186 42 H 7.640999 10.044117 9.641063 13.996318 10.649369 43 H 6.488586 8.722805 8.631292 13.622531 9.849503 44 H 3.348140 5.086767 4.944863 9.805078 6.059590 45 H 2.573376 3.938735 3.506517 8.039131 4.422664 46 H 2.756930 4.786511 4.180479 8.575603 5.081613 47 H 2.693257 4.482531 4.397386 9.444192 5.589370 48 H 3.436972 5.705557 5.402409 10.246208 6.529442 21 22 23 24 25 21 C 0.000000 22 C 1.385974 0.000000 23 C 2.407112 1.399726 0.000000 24 C 2.790757 2.428202 1.398873 0.000000 25 C 2.416567 2.791479 2.407664 1.387064 0.000000 26 C 8.039519 9.087528 9.049098 7.955125 6.740340 27 C 8.743051 9.661262 9.426682 8.219008 7.126239 28 C 10.124816 11.047221 10.795448 9.569825 8.497380 29 C 10.856425 11.877642 11.754825 10.588017 9.435815 30 C 10.304727 11.422896 11.461281 10.390905 9.153581 31 C 8.941274 10.080367 10.174027 9.152328 7.885881 32 H 8.038409 8.485746 8.182256 7.386933 6.877745 33 H 9.085195 10.054277 10.111415 9.212439 8.150275 34 H 5.160884 6.045600 5.874499 4.755883 3.574288 35 H 6.795169 8.067109 8.393937 7.546334 6.170488 36 H 2.926012 4.245873 5.260482 5.277785 4.281497 37 H 1.084739 2.136136 3.387059 3.875270 3.403051 38 H 2.149727 1.084008 2.156050 3.408525 3.875439 39 H 3.874831 3.408654 2.155182 1.084102 2.150685 40 H 3.396980 3.875280 3.392478 2.145662 1.083837 41 H 8.332783 9.136578 8.768168 7.504984 6.513117 42 H 11.935851 12.947589 12.798866 11.612830 10.480741 43 H 11.011102 12.181177 12.305500 11.284667 10.015554 44 H 7.007508 8.164607 8.479827 7.720486 6.488281 45 H 5.360527 6.448219 6.728962 6.013032 4.832436 46 H 6.436492 7.425744 7.300089 6.147515 4.913940 47 H 6.785294 7.942892 8.091008 7.129449 5.815042 48 H 7.831711 8.935901 8.930667 7.822846 6.538748 26 27 28 29 30 26 C 0.000000 27 C 1.394257 0.000000 28 C 2.403533 1.386374 0.000000 29 C 2.824268 2.432358 1.385439 0.000000 30 C 2.444195 2.791713 2.382285 1.391364 0.000000 31 C 1.394860 2.381645 2.719065 2.393312 1.384714 32 H 5.536007 5.463799 6.247699 7.021366 7.077693 33 H 3.040233 3.526036 3.893498 3.876378 3.429712 34 H 3.200267 3.616716 5.002672 5.884267 5.639518 35 H 2.742951 4.023378 4.971219 5.022734 4.066168 36 H 7.292820 8.331279 9.609483 10.012463 9.171404 37 H 8.327973 9.170109 10.533580 11.148883 10.473500 38 H 10.061787 10.680640 12.066668 12.865406 12.363863 39 H 8.191227 8.272948 9.576088 10.688971 10.632116 40 H 5.929836 6.199558 7.551658 8.542699 8.353963 41 H 2.150676 1.082275 2.146997 3.405910 3.873829 42 H 3.907219 3.405671 2.144996 1.083256 2.166095 43 H 3.409999 3.874698 3.380907 2.166625 1.083612 44 H 2.742436 3.984797 4.911125 4.963062 4.030050 45 H 3.456891 4.470388 5.687163 6.112353 5.416152 46 H 3.345340 3.694219 4.800034 5.514868 5.287067 47 H 4.008396 4.734317 5.660387 5.992508 5.436077 48 H 2.668527 3.182823 3.943053 4.282715 3.909889 31 32 33 34 35 31 C 0.000000 32 H 6.382150 0.000000 33 H 2.974482 4.164343 0.000000 34 H 4.435135 4.943279 4.910357 0.000000 35 H 2.796112 7.122605 4.723319 3.521092 0.000000 36 H 7.810872 8.875435 8.539709 5.296934 5.201483 37 H 9.091822 8.512899 9.256452 5.691350 6.800505 38 H 11.007879 9.258079 10.896773 7.070319 8.935506 39 H 9.465904 7.411543 9.492319 5.033869 8.090419 40 H 7.142312 6.477784 7.559333 2.779943 5.630727 41 H 3.371857 5.120186 4.111390 3.185026 4.517901 42 H 3.388365 7.780395 4.638220 6.937138 6.029745 43 H 2.134379 7.872695 3.947344 6.557366 4.533762 44 H 2.795755 5.164307 2.696680 3.626228 2.579324 45 H 4.098084 4.602130 3.799964 2.520040 3.090809 46 H 4.285341 7.315095 6.171339 2.640499 3.062925 47 H 4.441770 8.542603 6.759773 3.908909 2.516592 48 H 3.109748 7.777371 5.644977 3.739457 2.483652 36 37 38 39 40 36 H 0.000000 37 H 2.308317 0.000000 38 H 4.710800 2.465018 0.000000 39 H 6.291807 4.959308 4.300849 0.000000 40 H 4.750810 4.297297 4.959258 2.479825 0.000000 41 H 8.262036 8.872646 10.179139 7.453915 5.538209 42 H 11.074359 12.231932 13.939623 11.674967 9.568431 43 H 9.659863 11.093944 13.088675 11.580349 9.260704 44 H 5.977156 7.010659 8.968406 8.245918 6.058489 45 H 4.848295 5.474902 7.271463 6.581800 4.521037 46 H 5.797148 6.867766 8.451922 6.378996 4.032359 47 H 5.372635 6.967793 8.874410 7.550634 5.153597 48 H 6.701999 8.106886 9.926325 8.092268 5.698926 41 42 43 44 45 41 H 0.000000 42 H 4.286802 0.000000 43 H 4.956930 2.529379 0.000000 44 H 4.478881 5.960212 4.502467 0.000000 45 H 4.551334 7.167614 6.065127 1.778691 0.000000 46 H 3.525225 6.477936 6.123179 4.754503 4.378428 47 H 4.900978 6.913316 6.019681 4.916497 4.848056 48 H 3.525472 5.185384 4.619338 4.440393 4.751929 46 47 48 46 H 0.000000 47 H 1.776668 0.000000 48 H 1.775897 1.772930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358808 0.0723817 0.0650078 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9511368730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.009705 0.002229 -0.002203 Rot= 1.000000 -0.000055 -0.000097 0.000218 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1279 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2201 1154. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88087978 A.U. after 9 cycles NFock= 9 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 0.000066414 0.000130569 0.000133440 2 9 0.000023926 0.000031461 -0.000003167 3 9 -0.000033529 0.000014840 0.000033963 4 8 -0.000014343 0.000004966 0.000090067 5 7 0.000012865 -0.000046741 0.000025770 6 7 0.000013184 0.000040734 -0.000116519 7 7 -0.000041793 -0.000042013 0.000004295 8 7 0.000174334 0.000004229 -0.000077777 9 7 0.000044390 0.000059967 0.000161637 10 6 0.000136147 0.000023209 0.000149765 11 6 0.000009248 0.000088813 -0.000092190 12 6 -0.000075592 0.000174901 0.000046394 13 6 0.000116345 -0.000128898 0.000077648 14 6 -0.000123541 -0.000062860 -0.000000171 15 6 0.000015029 0.000008042 -0.000047223 16 6 -0.000086548 -0.000077118 -0.000023377 17 6 -0.000074579 -0.000106735 0.000012511 18 6 -0.000043754 0.000124983 -0.000032991 19 6 -0.000071593 -0.000117710 -0.000340792 20 6 -0.000068984 0.000035931 -0.000014776 21 6 -0.000052090 0.000003964 0.000172870 22 6 -0.000147683 0.000072947 0.000056965 23 6 0.000045538 0.000053223 0.000122582 24 6 0.000070657 -0.000004331 -0.000115269 25 6 0.000158817 -0.000072980 -0.000044867 26 6 -0.000000902 0.000012712 -0.000012139 27 6 -0.000029901 0.000015922 0.000009795 28 6 0.000128708 -0.000047453 -0.000110397 29 6 -0.000088747 0.000051994 0.000076078 30 6 -0.000006962 0.000023796 -0.000025351 31 6 -0.000010162 -0.000083815 -0.000065402 32 1 0.000007917 -0.000004461 0.000014267 33 1 -0.000022658 -0.000019867 0.000015387 34 1 -0.000053068 0.000030568 -0.000092987 35 1 0.000032553 -0.000099447 0.000003442 36 1 -0.000024280 -0.000027545 0.000014327 37 1 0.000011904 -0.000023659 0.000015687 38 1 -0.000038847 0.000013500 0.000010300 39 1 0.000022569 -0.000001385 -0.000039213 40 1 0.000023621 -0.000015676 0.000010404 41 1 -0.000006767 -0.000011130 0.000007059 42 1 0.000007362 0.000002877 -0.000017068 43 1 0.000002176 0.000001069 -0.000000765 44 1 -0.000015185 -0.000055859 0.000075882 45 1 -0.000039982 -0.000013725 -0.000040843 46 1 0.000003785 -0.000005241 0.000011600 47 1 0.000042744 0.000037945 -0.000004542 48 1 0.000001255 0.000005487 -0.000034310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340792 RMS 0.000071321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241010 RMS 0.000049074 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= -1.25D-05 DEPred=-1.42D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 7.1352D-01 8.9426D-02 Trust test= 8.84D-01 RLast= 2.98D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00264 0.00296 0.00439 0.00736 0.00891 Eigenvalues --- 0.01099 0.01107 0.01246 0.01482 0.01559 Eigenvalues --- 0.01640 0.01706 0.01793 0.01847 0.01933 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02185 Eigenvalues --- 0.02186 0.02197 0.02207 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02250 0.02258 Eigenvalues --- 0.02265 0.02269 0.02363 0.02452 0.02462 Eigenvalues --- 0.02531 0.02811 0.03245 0.04445 0.04697 Eigenvalues --- 0.04969 0.05409 0.05466 0.05598 0.05660 Eigenvalues --- 0.05862 0.07007 0.07911 0.09386 0.12678 Eigenvalues --- 0.15665 0.15952 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16063 0.16294 0.17607 Eigenvalues --- 0.18527 0.19183 0.20561 0.21994 0.22040 Eigenvalues --- 0.22383 0.22870 0.23394 0.23543 0.23724 Eigenvalues --- 0.24115 0.24240 0.24554 0.24891 0.24992 Eigenvalues --- 0.24997 0.24999 0.25063 0.25151 0.25698 Eigenvalues --- 0.26854 0.28324 0.29020 0.29325 0.30206 Eigenvalues --- 0.30731 0.32238 0.33237 0.34498 0.34535 Eigenvalues --- 0.34566 0.34647 0.34766 0.34985 0.35259 Eigenvalues --- 0.35379 0.35492 0.35496 0.35530 0.35549 Eigenvalues --- 0.35604 0.35712 0.35782 0.36042 0.36173 Eigenvalues --- 0.38091 0.38952 0.39896 0.41900 0.42546 Eigenvalues --- 0.43138 0.43226 0.44233 0.45769 0.46707 Eigenvalues --- 0.46719 0.46800 0.46878 0.47052 0.47362 Eigenvalues --- 0.47781 0.48092 0.48456 0.50001 0.52492 Eigenvalues --- 0.52817 0.53724 0.54184 0.56296 0.59897 Eigenvalues --- 0.64270 0.64957 1.29633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.30714812D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17980 -0.04503 0.12711 -0.11109 -0.06813 RFO-DIIS coefs: -0.08574 0.00309 Iteration 1 RMS(Cart)= 0.00449196 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27814 0.00005 -0.00037 0.00028 -0.00009 3.27805 R2 3.24506 -0.00004 0.00022 -0.00020 0.00001 3.24507 R3 2.55825 -0.00001 0.00023 -0.00009 0.00014 2.55839 R4 2.53885 -0.00005 -0.00030 -0.00001 -0.00031 2.53854 R5 2.65534 -0.00008 -0.00027 -0.00017 -0.00044 2.65491 R6 1.84110 -0.00009 0.00012 -0.00020 -0.00008 1.84102 R7 2.54754 0.00004 -0.00037 0.00041 0.00003 2.54758 R8 2.54233 0.00006 0.00030 -0.00015 0.00015 2.54248 R9 2.73868 0.00013 -0.00054 0.00046 -0.00008 2.73861 R10 2.49354 -0.00000 0.00003 0.00002 0.00004 2.49358 R11 2.56898 0.00006 -0.00015 0.00011 -0.00005 2.56894 R12 2.49492 0.00006 -0.00056 0.00052 -0.00004 2.49488 R13 2.45925 0.00002 0.00000 0.00003 0.00003 2.45928 R14 2.61009 0.00005 -0.00020 0.00020 0.00000 2.61009 R15 2.18790 0.00011 -0.00013 0.00011 -0.00002 2.18789 R16 2.04217 0.00001 -0.00012 0.00016 0.00004 2.04220 R17 2.04379 -0.00000 0.00001 0.00001 0.00002 2.04381 R18 2.92900 0.00015 -0.00044 0.00069 0.00025 2.92925 R19 2.06233 -0.00004 0.00026 -0.00022 0.00004 2.06237 R20 2.06260 -0.00003 0.00016 -0.00013 0.00003 2.06264 R21 2.94722 0.00005 -0.00004 0.00024 0.00020 2.94742 R22 2.87978 0.00010 -0.00027 0.00051 0.00024 2.88001 R23 2.90016 0.00000 0.00005 -0.00002 0.00003 2.90019 R24 2.84735 0.00001 -0.00017 0.00026 0.00009 2.84743 R25 2.06587 -0.00008 0.00014 -0.00023 -0.00009 2.06578 R26 2.06351 0.00001 0.00000 0.00002 0.00002 2.06353 R27 2.06386 -0.00006 0.00013 -0.00020 -0.00007 2.06379 R28 2.06408 0.00003 -0.00008 0.00013 0.00006 2.06413 R29 2.58307 0.00003 -0.00001 0.00003 0.00002 2.58309 R30 2.04055 0.00003 -0.00010 0.00013 0.00003 2.04058 R31 2.78596 -0.00001 0.00001 -0.00007 -0.00006 2.78591 R32 2.71825 -0.00011 0.00026 -0.00035 -0.00009 2.71816 R33 2.64709 0.00014 -0.00032 0.00041 0.00010 2.64719 R34 2.64589 0.00018 -0.00041 0.00054 0.00013 2.64602 R35 2.61911 -0.00008 0.00008 -0.00023 -0.00015 2.61896 R36 2.04986 -0.00001 0.00006 -0.00004 0.00002 2.04988 R37 2.64510 0.00019 -0.00035 0.00054 0.00019 2.64529 R38 2.04848 0.00002 -0.00002 0.00006 0.00005 2.04853 R39 2.64349 0.00010 -0.00024 0.00030 0.00006 2.64354 R40 2.62117 -0.00009 0.00014 -0.00027 -0.00013 2.62104 R41 2.04866 0.00003 -0.00005 0.00012 0.00007 2.04873 R42 2.04816 -0.00001 0.00002 -0.00001 0.00000 2.04816 R43 2.63476 0.00002 -0.00018 0.00012 -0.00005 2.63471 R44 2.63590 0.00002 0.00005 -0.00000 0.00005 2.63595 R45 2.61987 0.00006 -0.00001 0.00017 0.00015 2.62002 R46 2.04520 0.00000 0.00001 -0.00002 -0.00001 2.04520 R47 2.61810 0.00006 -0.00012 0.00016 0.00004 2.61814 R48 2.62930 -0.00004 0.00012 -0.00012 0.00000 2.62930 R49 2.04706 0.00002 -0.00005 0.00007 0.00001 2.04707 R50 2.61673 -0.00000 -0.00009 0.00001 -0.00008 2.61665 R51 2.04773 -0.00000 0.00002 -0.00001 0.00002 2.04775 A1 1.56215 0.00004 -0.00013 0.00031 0.00018 1.56234 A2 1.86933 -0.00010 0.00093 -0.00118 -0.00025 1.86908 A3 1.91408 -0.00005 0.00042 -0.00077 -0.00035 1.91374 A4 2.11059 -0.00001 0.00005 0.00041 0.00046 2.11105 A5 2.25630 0.00006 -0.00038 0.00037 -0.00001 2.25629 A6 1.79019 0.00012 -0.00101 0.00161 0.00060 1.79080 A7 1.78684 0.00008 -0.00072 0.00122 0.00050 1.78735 A8 1.95502 -0.00009 0.00032 -0.00033 -0.00001 1.95501 A9 2.00692 -0.00011 0.00112 -0.00179 -0.00066 2.00626 A10 2.12404 0.00004 -0.00060 0.00088 0.00028 2.12432 A11 2.15220 0.00007 -0.00052 0.00091 0.00038 2.15258 A12 1.92671 -0.00003 0.00018 -0.00028 -0.00010 1.92661 A13 2.14333 -0.00002 0.00030 -0.00033 -0.00003 2.14330 A14 2.21311 0.00005 -0.00047 0.00061 0.00014 2.21325 A15 1.94502 0.00001 0.00034 -0.00009 0.00025 1.94526 A16 1.90244 0.00004 -0.00035 0.00072 0.00037 1.90282 A17 1.85917 0.00001 -0.00022 0.00025 0.00003 1.85920 A18 1.93155 0.00001 -0.00024 0.00023 -0.00001 1.93154 A19 1.91895 -0.00004 -0.00006 -0.00037 -0.00043 1.91852 A20 1.90497 -0.00003 0.00054 -0.00075 -0.00021 1.90476 A21 1.91362 -0.00001 -0.00010 0.00007 -0.00004 1.91358 A22 1.93172 -0.00003 0.00067 -0.00050 0.00017 1.93189 A23 1.86655 0.00002 -0.00039 0.00033 -0.00006 1.86649 A24 1.91954 0.00002 0.00013 -0.00002 0.00010 1.91965 A25 1.90590 0.00002 -0.00008 0.00027 0.00019 1.90609 A26 1.92568 -0.00001 -0.00024 -0.00012 -0.00037 1.92531 A27 1.93838 -0.00004 0.00016 -0.00046 -0.00031 1.93807 A28 1.92905 -0.00012 0.00051 -0.00041 0.00010 1.92915 A29 1.88652 0.00007 -0.00039 0.00025 -0.00014 1.88638 A30 1.90966 0.00013 -0.00061 0.00083 0.00022 1.90988 A31 1.91005 -0.00004 0.00028 -0.00030 -0.00002 1.91003 A32 1.88933 -0.00000 0.00006 0.00009 0.00015 1.88948 A33 1.91697 -0.00001 -0.00022 -0.00007 -0.00030 1.91667 A34 1.92487 -0.00002 0.00032 -0.00020 0.00012 1.92499 A35 1.92868 0.00001 0.00003 0.00012 0.00015 1.92883 A36 1.90013 0.00001 -0.00005 0.00003 -0.00001 1.90011 A37 1.89877 0.00000 -0.00023 0.00015 -0.00009 1.89868 A38 1.89387 0.00000 0.00015 -0.00002 0.00013 1.89400 A39 1.98760 0.00001 -0.00001 -0.00010 -0.00011 1.98750 A40 2.13457 0.00011 0.00043 0.00028 0.00071 2.13527 A41 2.16072 -0.00012 -0.00043 -0.00012 -0.00055 2.16016 A42 1.92625 -0.00006 0.00022 -0.00045 -0.00023 1.92602 A43 2.10985 0.00003 -0.00011 0.00022 0.00010 2.10996 A44 2.24681 0.00004 -0.00011 0.00025 0.00015 2.24696 A45 1.99367 0.00009 -0.00040 0.00056 0.00016 1.99383 A46 2.08502 -0.00005 0.00017 -0.00028 -0.00011 2.08490 A47 2.20442 -0.00004 0.00023 -0.00029 -0.00005 2.20436 A48 2.11073 -0.00001 0.00010 -0.00013 -0.00003 2.11069 A49 2.09100 -0.00005 0.00015 -0.00023 -0.00008 2.09092 A50 2.08146 0.00006 -0.00026 0.00036 0.00011 2.08157 A51 2.10542 -0.00005 0.00018 -0.00026 -0.00008 2.10534 A52 2.09772 0.00005 -0.00028 0.00036 0.00008 2.09779 A53 2.07989 -0.00000 0.00010 -0.00009 0.00001 2.07990 A54 2.08669 -0.00004 0.00023 -0.00022 0.00001 2.08670 A55 2.10323 -0.00002 0.00024 -0.00025 -0.00001 2.10321 A56 2.09323 0.00006 -0.00047 0.00047 0.00000 2.09323 A57 2.09034 0.00001 0.00021 -0.00010 0.00011 2.09044 A58 2.09193 -0.00011 0.00033 -0.00045 -0.00012 2.09181 A59 2.10091 0.00009 -0.00054 0.00056 0.00002 2.10093 A60 2.08719 -0.00006 0.00039 -0.00039 0.00000 2.08719 A61 2.09294 0.00006 -0.00048 0.00048 0.00000 2.09294 A62 2.10306 0.00000 0.00009 -0.00009 -0.00001 2.10305 A63 2.10465 -0.00001 -0.00001 -0.00004 -0.00006 2.10459 A64 2.08340 0.00003 -0.00021 0.00030 0.00009 2.08349 A65 2.09511 -0.00003 0.00023 -0.00025 -0.00003 2.09508 A66 2.10608 0.00002 -0.00038 0.00035 -0.00003 2.10605 A67 2.12976 0.00002 0.00015 -0.00009 0.00006 2.12982 A68 2.04689 -0.00004 0.00021 -0.00023 -0.00003 2.04687 A69 2.08784 0.00002 -0.00008 0.00015 0.00007 2.08792 A70 2.09484 -0.00002 -0.00009 -0.00012 -0.00022 2.09462 A71 2.10049 -0.00000 0.00017 -0.00003 0.00014 2.10063 A72 2.06828 0.00001 0.00008 0.00004 0.00013 2.06841 A73 2.07352 0.00003 -0.00010 0.00013 0.00003 2.07355 A74 2.14139 -0.00004 0.00002 -0.00018 -0.00016 2.14123 A75 2.06243 0.00003 -0.00001 0.00011 0.00010 2.06253 A76 2.09722 -0.00002 -0.00008 -0.00009 -0.00016 2.09706 A77 2.12354 -0.00001 0.00009 -0.00003 0.00006 2.12360 A78 2.07887 -0.00001 0.00007 -0.00009 -0.00003 2.07885 A79 2.12393 0.00000 0.00009 0.00001 0.00010 2.12403 A80 2.08038 0.00001 -0.00016 0.00009 -0.00007 2.08031 A81 2.07885 -0.00001 0.00021 -0.00018 0.00003 2.07888 A82 2.05533 -0.00004 -0.00001 -0.00007 -0.00008 2.05526 A83 2.14895 0.00004 -0.00020 0.00024 0.00004 2.14898 A84 3.14393 -0.00024 0.00108 -0.01014 -0.00905 3.13488 A85 3.14466 -0.00016 -0.00014 -0.00541 -0.00555 3.13911 D1 0.00141 -0.00007 -0.00016 -0.00156 -0.00172 -0.00031 D2 3.11782 -0.00002 -0.00093 0.00113 0.00019 3.11801 D3 0.00566 0.00008 0.00015 0.00165 0.00180 0.00746 D4 -3.11318 0.00003 0.00019 0.00077 0.00096 -3.11222 D5 1.21872 0.00001 0.00370 -0.00015 0.00355 1.22227 D6 -0.90190 0.00002 0.00318 0.00016 0.00333 -0.89856 D7 -3.00008 0.00004 0.00333 0.00039 0.00372 -2.99636 D8 0.00622 0.00002 0.00007 0.00013 0.00020 0.00642 D9 3.08271 0.00003 0.00134 0.00039 0.00174 3.08445 D10 -0.00778 -0.00001 -0.00009 0.00005 -0.00004 -0.00782 D11 -3.14127 -0.00000 -0.00088 0.00035 -0.00053 3.14139 D12 -3.07722 -0.00002 -0.00154 -0.00023 -0.00177 -3.07899 D13 0.07248 -0.00001 -0.00232 0.00006 -0.00226 0.07022 D14 -1.57405 0.00003 -0.00015 -0.00034 -0.00048 -1.57453 D15 2.57227 -0.00002 0.00017 -0.00105 -0.00088 2.57139 D16 0.51898 -0.00001 -0.00017 -0.00068 -0.00085 0.51813 D17 1.48832 0.00003 0.00145 -0.00006 0.00138 1.48970 D18 -0.64855 -0.00001 0.00176 -0.00078 0.00098 -0.64756 D19 -2.70183 -0.00001 0.00142 -0.00041 0.00102 -2.70082 D20 -0.00288 -0.00003 -0.00003 -0.00027 -0.00030 -0.00317 D21 3.13160 -0.00000 0.00011 -0.00014 -0.00003 3.13156 D22 -0.00158 0.00002 -0.00002 0.00029 0.00027 -0.00130 D23 -3.13592 -0.00000 -0.00016 0.00017 0.00000 -3.13592 D24 0.00553 -0.00000 0.00007 -0.00019 -0.00013 0.00540 D25 3.13861 -0.00001 0.00090 -0.00051 0.00039 3.13900 D26 -0.00806 0.00005 0.00012 0.00101 0.00113 -0.00693 D27 -3.12404 -0.00001 0.00090 -0.00173 -0.00083 -3.12487 D28 0.01273 0.00001 -0.00000 0.00032 0.00031 0.01304 D29 -3.14134 -0.00001 -0.00002 -0.00042 -0.00043 3.14141 D30 0.94358 -0.00001 -0.00341 0.00135 -0.00206 0.94152 D31 3.07150 -0.00005 -0.00256 0.00076 -0.00180 3.06970 D32 -1.09622 -0.00004 -0.00283 0.00076 -0.00207 -1.09828 D33 3.06361 0.00006 -0.00378 0.00236 -0.00142 3.06219 D34 -1.09165 0.00002 -0.00293 0.00176 -0.00117 -1.09282 D35 1.02382 0.00002 -0.00321 0.00177 -0.00143 1.02238 D36 -1.11377 0.00000 -0.00330 0.00133 -0.00197 -1.11574 D37 1.01416 -0.00004 -0.00245 0.00073 -0.00172 1.01244 D38 3.12963 -0.00003 -0.00272 0.00074 -0.00198 3.12764 D39 -1.00988 -0.00004 0.00154 -0.00078 0.00076 -1.00912 D40 1.11309 0.00002 0.00122 -0.00033 0.00089 1.11398 D41 -3.10536 -0.00001 0.00135 -0.00030 0.00105 -3.10431 D42 -3.12700 -0.00001 0.00115 -0.00053 0.00062 -3.12638 D43 -1.00403 0.00004 0.00083 -0.00007 0.00075 -1.00327 D44 1.06070 0.00002 0.00096 -0.00004 0.00091 1.06162 D45 1.05260 -0.00004 0.00132 -0.00077 0.00055 1.05315 D46 -3.10761 0.00001 0.00100 -0.00032 0.00069 -3.10692 D47 -1.04288 -0.00001 0.00113 -0.00028 0.00085 -1.04203 D48 -0.02426 -0.00000 0.00233 -0.00010 0.00223 -0.02203 D49 -3.13262 -0.00001 0.00329 -0.00126 0.00204 -3.13058 D50 2.04515 0.00001 0.00194 0.00031 0.00225 2.04740 D51 -1.06321 0.00000 0.00290 -0.00085 0.00206 -1.06115 D52 -2.12630 0.00003 0.00190 0.00038 0.00227 -2.12403 D53 1.04853 0.00003 0.00286 -0.00078 0.00208 1.05061 D54 1.01089 -0.00003 -0.00169 0.00103 -0.00067 1.01022 D55 3.10514 -0.00004 -0.00169 0.00089 -0.00080 3.10434 D56 -1.08408 -0.00004 -0.00128 0.00081 -0.00047 -1.08455 D57 -1.12338 0.00005 -0.00202 0.00129 -0.00074 -1.12412 D58 0.97087 0.00005 -0.00202 0.00115 -0.00087 0.97001 D59 3.06484 0.00005 -0.00161 0.00107 -0.00054 3.06430 D60 3.09233 0.00000 -0.00190 0.00086 -0.00104 3.09129 D61 -1.09660 -0.00001 -0.00190 0.00073 -0.00117 -1.09777 D62 0.99736 -0.00001 -0.00149 0.00065 -0.00084 0.99652 D63 2.37333 -0.00003 -0.00295 -0.00432 -0.00728 2.36605 D64 -0.79597 0.00003 -0.00380 -0.00136 -0.00516 -0.80114 D65 -1.77001 -0.00008 -0.00284 -0.00462 -0.00745 -1.77747 D66 1.34387 -0.00002 -0.00368 -0.00166 -0.00534 1.33853 D67 0.31031 -0.00005 -0.00281 -0.00445 -0.00726 0.30305 D68 -2.85899 0.00001 -0.00365 -0.00149 -0.00514 -2.86414 D69 -0.01145 -0.00007 -0.00012 -0.00147 -0.00159 -0.01304 D70 -3.13956 -0.00004 -0.00010 -0.00068 -0.00078 -3.14034 D71 3.10511 -0.00002 -0.00016 -0.00051 -0.00067 3.10444 D72 -0.02300 0.00001 -0.00015 0.00028 0.00014 -0.02287 D73 2.85451 0.00002 0.00071 0.00085 0.00156 2.85606 D74 -0.28841 0.00002 0.00069 0.00075 0.00145 -0.28696 D75 -0.30120 -0.00000 0.00069 0.00002 0.00071 -0.30049 D76 2.83907 -0.00001 0.00067 -0.00007 0.00060 2.83968 D77 3.12853 -0.00000 0.00004 -0.00017 -0.00013 3.12840 D78 -0.03225 0.00000 -0.00033 0.00027 -0.00006 -0.03232 D79 -0.01175 -0.00000 0.00006 -0.00008 -0.00002 -0.01177 D80 3.11065 0.00001 -0.00031 0.00036 0.00004 3.11070 D81 -3.13187 0.00000 0.00002 0.00005 0.00007 -3.13180 D82 0.00206 -0.00000 0.00014 -0.00009 0.00005 0.00211 D83 0.00842 -0.00000 0.00001 -0.00004 -0.00003 0.00839 D84 -3.14083 -0.00000 0.00012 -0.00018 -0.00005 -3.14089 D85 0.00694 -0.00000 -0.00010 0.00008 -0.00002 0.00692 D86 3.13895 0.00001 -0.00020 0.00033 0.00014 3.13908 D87 -3.11566 -0.00001 0.00027 -0.00036 -0.00009 -3.11575 D88 0.01634 -0.00000 0.00018 -0.00010 0.00007 0.01642 D89 3.13883 0.00001 0.00004 0.00035 0.00039 3.13922 D90 0.00127 0.00000 0.00009 0.00004 0.00012 0.00140 D91 0.00677 0.00000 0.00013 0.00010 0.00023 0.00700 D92 -3.13078 -0.00000 0.00018 -0.00021 -0.00004 -3.13082 D93 3.14108 -0.00001 0.00002 -0.00047 -0.00044 3.14064 D94 0.00275 -0.00001 -0.00015 -0.00015 -0.00030 0.00245 D95 -0.00455 -0.00000 -0.00002 -0.00015 -0.00018 -0.00473 D96 3.14031 0.00000 -0.00020 0.00016 -0.00004 3.14027 D97 -0.00036 0.00000 -0.00002 0.00016 0.00013 -0.00023 D98 -3.13424 0.00000 -0.00014 0.00029 0.00015 -3.13409 D99 3.13795 -0.00000 0.00015 -0.00016 -0.00001 3.13794 D100 0.00407 -0.00000 0.00004 -0.00002 0.00001 0.00408 D101 -3.11009 0.00000 0.00012 -0.00020 -0.00008 -3.11017 D102 0.02577 0.00001 -0.00010 -0.00011 -0.00021 0.02556 D103 -0.00020 0.00001 -0.00080 0.00090 0.00010 -0.00009 D104 3.13566 0.00001 -0.00102 0.00100 -0.00002 3.13564 D105 -0.02116 0.00002 0.00006 0.00080 0.00086 -0.02029 D106 3.10864 -0.00001 0.00002 -0.00015 -0.00013 3.10851 D107 -3.13059 0.00002 0.00100 -0.00033 0.00067 -3.12991 D108 -0.00079 -0.00002 0.00095 -0.00127 -0.00032 -0.00111 D109 3.14071 -0.00000 0.00036 -0.00042 -0.00006 3.14065 D110 0.00108 0.00000 0.00015 0.00006 0.00021 0.00129 D111 0.00487 -0.00001 0.00058 -0.00052 0.00006 0.00493 D112 -3.13476 0.00000 0.00037 -0.00003 0.00034 -3.13443 D113 -3.14058 -0.00000 0.00019 -0.00023 -0.00004 -3.14062 D114 0.00006 0.00000 -0.00020 0.00026 0.00006 0.00012 D115 -0.00095 -0.00001 0.00040 -0.00072 -0.00031 -0.00127 D116 3.13968 -0.00001 0.00002 -0.00023 -0.00022 3.13947 D117 -0.00004 0.00000 -0.00027 0.00037 0.00010 0.00006 D118 3.14047 -0.00000 -0.00035 0.00034 -0.00001 3.14046 D119 -3.14066 -0.00000 0.00012 -0.00012 0.00000 -3.14066 D120 -0.00015 -0.00001 0.00004 -0.00015 -0.00011 -0.00026 D121 3.13086 -0.00002 -0.00047 -0.00030 -0.00076 3.13010 D122 0.00092 0.00001 -0.00042 0.00064 0.00022 0.00114 D123 -0.00967 -0.00002 -0.00038 -0.00027 -0.00066 -0.01032 D124 -3.13962 0.00002 -0.00034 0.00067 0.00033 -3.13929 Item Value Threshold Converged? Maximum Force 0.000241 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.018109 0.000006 NO RMS Displacement 0.004492 0.000004 NO Predicted change in Energy=-3.573359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968837 7.925295 6.655768 2 9 0 -2.013287 10.808441 2.894844 3 9 0 2.339909 9.534464 -0.065027 4 8 0 1.105644 8.406880 4.432829 5 7 0 1.141446 11.161742 5.059997 6 7 0 2.185733 10.887394 5.867228 7 7 0 2.718369 12.538297 4.420362 8 7 0 -0.482318 7.359391 6.491165 9 7 0 3.713338 4.249887 12.054603 10 6 0 3.104341 11.737149 5.448574 11 6 0 1.478047 12.142050 4.202172 12 6 0 -0.082795 10.390011 5.136602 13 6 0 -0.045588 9.171261 4.179502 14 6 0 -1.331664 8.308479 4.364707 15 6 0 -1.309864 7.081834 3.442639 16 6 0 -1.463634 7.857116 5.796241 17 6 0 -2.199877 7.235916 8.027736 18 6 0 -0.877591 7.007790 7.767039 19 6 0 2.941646 4.715171 11.327653 20 6 0 0.107473 6.425594 8.696596 21 6 0 -0.145973 6.371344 10.073240 22 6 0 0.777821 5.808532 10.939582 23 6 0 1.978320 5.297666 10.432296 24 6 0 2.247834 5.354684 9.060786 25 6 0 1.314558 5.916516 8.202244 26 6 0 0.057200 9.665782 2.741597 27 6 0 1.169373 9.354818 1.960412 28 6 0 1.258054 9.847142 0.667350 29 6 0 0.278915 10.648737 0.103222 30 6 0 -0.835414 10.965383 0.873872 31 6 0 -0.923926 10.472182 2.164697 32 1 0 4.083369 11.785184 5.903640 33 1 0 0.795748 12.528768 3.457432 34 1 0 0.981216 7.980646 5.299983 35 1 0 -2.196206 8.931492 4.120928 36 1 0 -2.758127 7.021703 8.926900 37 1 0 -1.063416 6.787119 10.475866 38 1 0 0.580682 5.769678 12.004830 39 1 0 3.180524 4.957894 8.676070 40 1 0 1.512781 5.958177 7.137501 41 1 0 1.959985 8.736846 2.365817 42 1 0 0.391192 11.012660 -0.910884 43 1 0 -1.634594 11.588561 0.490213 44 1 0 -0.927858 11.039180 4.900991 45 1 0 -0.170706 10.049045 6.169747 46 1 0 -0.420761 6.481446 3.646193 47 1 0 -2.196954 6.466977 3.609160 48 1 0 -1.293491 7.390685 2.395048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834269 0.000000 3 F 8.714430 5.416102 0.000000 4 O 4.666345 4.226183 4.798496 0.000000 5 N 5.469507 3.842532 5.509103 2.825577 0.000000 6 N 5.997118 5.145199 6.086530 3.062196 1.348119 7 N 7.656445 5.263855 5.411558 4.435047 2.188772 8 N 2.555409 5.212805 7.461873 2.802784 4.375240 9 N 9.343848 12.637644 13.292798 9.064882 10.164295 10 C 7.271247 5.794321 5.986316 4.014626 2.082076 11 C 6.601207 3.959423 5.074573 3.760769 1.345424 12 C 4.088023 2.987869 5.801586 2.416711 1.449208 13 C 4.028611 2.864008 4.882472 1.404915 2.479181 14 C 2.841853 2.979080 5.882689 2.440244 3.839376 15 C 3.713195 3.831773 5.624941 2.927611 5.026970 16 C 1.734667 4.174990 7.185742 2.960122 4.271891 17 C 1.717218 6.256543 9.559591 5.022049 5.948448 18 C 2.539694 6.282757 8.836155 4.124030 5.353495 19 C 8.189335 11.523523 12.384702 8.033568 9.169652 20 C 3.984691 7.574120 9.561113 4.806407 6.060120 21 C 4.697067 8.643151 10.907309 6.125699 7.052515 22 C 6.072001 9.874573 11.722803 7.014037 7.959812 23 C 6.755809 10.154544 11.325855 6.813397 7.996834 24 C 6.293314 9.269275 10.037903 5.660254 7.138090 25 C 4.977374 7.948206 9.082326 4.522615 6.116869 26 C 5.244705 2.369825 3.620102 2.354641 2.964534 27 C 6.419867 3.621534 2.346237 2.648678 3.587921 28 C 7.577681 4.072775 1.343336 4.034405 4.586624 29 C 7.803902 3.615640 2.348958 4.945190 5.057347 30 C 6.871968 2.344428 3.607178 4.793727 4.633592 31 C 5.553198 1.353843 4.062462 3.678185 3.622708 32 H 8.074530 6.868485 6.612894 4.737411 3.123351 33 H 6.752290 3.341663 4.874218 4.247046 2.134592 34 H 4.176618 4.769504 5.748367 0.974224 3.194157 35 H 2.834573 2.249373 6.201784 3.357784 4.122595 36 H 2.453349 7.160997 10.637608 6.086388 6.877467 37 H 4.418056 8.633955 11.412315 6.621687 7.302765 38 H 6.771871 10.728917 12.765185 8.035273 8.810194 39 H 7.120514 9.727648 9.902444 5.848566 7.464687 40 H 4.917979 7.345635 8.083958 3.671125 5.615248 41 H 6.584495 4.512013 2.586414 2.260822 3.716010 42 H 8.836054 4.506305 2.588056 5.987972 6.019678 43 H 7.294779 2.556217 4.508245 5.759880 5.363907 44 H 4.115959 2.292602 6.132194 3.359064 2.079020 45 H 3.546276 3.833638 6.740948 2.709733 2.047287 46 H 4.199396 4.671568 5.542145 2.579923 5.132689 47 H 3.464724 4.403667 6.594865 3.917755 5.940594 48 H 4.609374 3.528308 4.883579 3.307726 5.220320 6 7 8 9 10 6 N 0.000000 7 N 2.258894 0.000000 8 N 4.467057 6.430683 0.000000 9 N 9.201830 11.312353 7.630491 0.000000 10 C 1.319543 1.359424 5.754640 10.003479 0.000000 11 C 2.201679 1.320234 5.652994 11.355326 2.088611 12 C 2.434630 3.602034 3.343519 9.998524 3.474182 13 C 3.282123 4.362844 2.969409 10.018316 4.256334 14 C 4.613074 5.856383 2.478705 10.052796 5.710401 15 C 5.707900 6.852416 3.171022 10.364285 6.721677 16 C 4.743997 6.426169 1.301396 8.887083 6.003493 17 C 6.102021 8.081927 2.307879 7.752300 7.419428 18 C 5.295712 7.397140 1.381202 6.860457 6.602870 19 C 8.275506 10.438479 6.488995 1.157779 9.159597 20 C 5.677336 7.903676 2.466527 5.386295 6.909666 21 C 6.597128 8.842556 3.731036 4.829147 7.793840 22 C 7.314768 9.568474 4.876631 3.505696 8.409064 23 C 7.219968 9.440221 5.083106 2.596152 8.220241 24 C 6.388548 8.565001 4.251533 3.511583 7.383599 25 C 5.560654 7.753793 2.870269 4.834508 6.683247 26 C 3.973985 4.260448 4.435062 11.376789 4.572019 27 C 4.317985 4.311065 5.218959 11.594170 4.646168 28 C 5.383442 4.843546 6.567695 12.923901 5.462693 29 C 6.075910 5.306512 7.225309 13.984851 6.143327 30 C 5.836696 5.261276 6.684447 13.812957 6.086476 31 C 4.852949 4.756381 5.348159 12.571054 5.348918 32 H 2.099612 2.151864 6.385790 9.734062 1.080688 33 H 3.230060 2.150301 6.128576 12.286723 3.149747 34 H 3.197157 4.956169 1.986657 8.185838 4.317528 35 H 5.106516 6.103421 3.320683 10.944557 6.142488 36 H 6.981900 8.985194 3.350545 7.703593 8.288711 37 H 6.971999 9.167719 4.067310 5.634478 8.194306 38 H 8.150912 10.387881 5.835894 3.482208 9.217595 39 H 6.636126 8.705581 4.894630 3.492799 7.508717 40 H 5.134554 7.220406 2.522216 5.651424 6.227524 41 H 4.115301 4.387178 4.988058 10.820334 4.451378 42 H 7.012765 6.013776 8.300586 14.995853 6.951890 43 H 6.633161 5.941074 7.431355 14.703456 6.860389 44 H 3.263603 3.971565 4.033362 10.899971 4.128636 45 H 2.519355 4.195650 2.726655 9.129489 3.754426 46 H 5.580250 6.865779 2.977993 9.631821 6.580071 47 H 6.621699 7.853622 3.470206 10.543839 7.698174 48 H 6.032248 6.833361 4.175782 11.324308 6.896136 11 12 13 14 15 11 C 0.000000 12 C 2.525673 0.000000 13 C 3.338797 1.550090 0.000000 14 C 4.755750 2.547208 1.559706 0.000000 15 C 5.827103 3.913981 2.550895 1.534713 0.000000 16 C 5.436470 2.959290 2.520253 1.506796 2.482771 17 C 7.227186 4.773783 4.816163 3.914328 4.673219 18 C 6.679665 4.357788 4.271212 3.670672 4.346582 19 C 10.395823 8.926376 8.937358 8.925002 9.265521 20 C 7.399742 5.331638 5.288313 4.937776 5.481201 21 C 8.390943 6.365852 6.525776 6.143753 6.769365 22 C 9.273427 7.443466 7.595040 7.343612 7.885676 23 C 9.268782 7.630502 7.628786 7.539007 7.927845 24 C 8.382543 6.795997 6.607040 6.602338 6.870505 25 C 7.401660 5.600261 5.350310 5.239338 5.558722 26 C 3.206866 2.506024 1.524036 2.530948 3.006179 27 C 3.590185 3.567595 2.536570 3.623624 3.675605 28 C 4.220186 4.697531 3.806772 4.769127 4.684374 29 C 4.524301 5.052988 4.347908 5.121624 5.137969 30 C 4.220691 4.366733 3.843161 4.414899 4.680344 31 C 3.565001 3.089736 2.554077 3.112540 3.643699 32 H 3.132099 4.460019 5.182039 6.616522 7.567363 33 H 1.081536 2.857574 3.535830 4.812470 5.839771 34 H 4.332356 2.638911 1.930639 2.516273 3.083284 35 H 4.880002 2.761409 2.164735 1.093163 2.160304 36 H 8.153906 5.733173 5.875054 4.950172 5.672584 37 H 8.630964 6.515381 6.809134 6.303392 7.043712 38 H 10.114043 8.304230 8.555626 8.274905 8.866061 39 H 8.632860 7.258442 6.955529 7.083368 7.215504 40 H 6.845264 5.117677 4.637044 4.615536 4.783507 41 H 3.898702 3.818790 2.738703 3.874792 3.819754 42 H 5.347908 6.097905 5.430797 6.173548 6.107221 43 H 4.875810 5.043167 4.688191 5.085510 5.397486 44 H 2.737344 1.091359 2.188166 2.812008 4.234774 45 H 3.312160 1.091501 2.178815 2.763252 4.187976 46 H 5.996417 4.196715 2.767720 2.164268 1.091972 47 H 6.787028 4.710939 3.502401 2.170416 1.092111 48 H 5.789869 4.240031 2.812825 2.173329 1.092293 16 17 18 19 20 16 C 0.000000 17 C 2.430538 0.000000 18 C 2.224600 1.366911 0.000000 19 C 7.737884 6.609000 5.702688 0.000000 20 C 3.595788 2.535323 1.474239 4.228539 0.000000 21 C 4.715556 3.024913 2.501778 3.721539 1.400831 22 C 5.972837 4.402609 3.774075 2.455234 2.420975 23 C 6.315920 5.195773 4.264311 1.438389 2.790151 24 C 5.540254 4.938458 3.764947 2.455411 2.420873 25 C 4.156096 3.757995 2.487127 3.722745 1.400214 26 C 3.862002 6.240345 5.761408 10.322254 6.779628 27 C 4.887681 7.256309 6.589045 10.602476 7.421870 28 C 6.137859 8.541140 7.939048 11.950468 8.803387 29 C 6.575720 8.977175 8.563182 12.972479 9.576555 30 C 5.855399 8.182203 7.948589 12.751976 9.093609 31 C 4.507545 6.817381 6.587138 11.491109 7.752700 32 H 6.797830 8.042810 7.134905 8.983793 7.234193 33 H 5.692027 7.607610 7.200970 11.295910 8.072874 34 H 2.497764 4.256127 3.238515 7.130177 3.836482 35 H 2.120759 4.258889 4.328221 9.803661 5.702911 36 H 3.489220 1.079828 2.209500 6.600842 2.935993 37 H 4.817049 2.736111 2.724146 4.589013 2.160436 38 H 6.861721 5.069383 4.649555 2.672958 3.405667 39 H 6.186041 5.878643 4.636454 2.673363 3.405613 40 H 3.776771 4.026036 2.685495 4.598271 2.150382 41 H 4.925739 7.184328 6.341504 9.871780 6.989453 42 H 7.640901 10.043722 9.641324 13.998035 10.650133 43 H 6.488978 8.722346 8.631843 13.624815 9.850673 44 H 3.348740 5.085212 4.946601 9.811633 6.063308 45 H 2.572105 3.934890 3.507173 8.046176 4.426257 46 H 2.757309 4.788778 4.179366 8.569151 5.078259 47 H 2.693244 4.484984 4.395583 9.436587 5.585168 48 H 3.437240 5.707246 5.401654 10.241396 6.527144 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407141 1.399828 0.000000 24 C 2.790874 2.428331 1.398903 0.000000 25 C 2.416743 2.791553 2.407632 1.386994 0.000000 26 C 8.040372 9.088709 9.050856 7.957172 6.742151 27 C 8.743525 9.662037 9.428028 8.220673 7.127655 28 C 10.125376 11.048066 10.796791 9.571396 8.498685 29 C 10.857158 11.878687 11.756348 10.589693 9.437194 30 C 10.305770 11.424279 11.463141 10.392878 9.155243 31 C 8.942434 10.081873 10.176042 9.154500 7.887767 32 H 8.036327 8.485737 8.187054 7.395139 6.884123 33 H 9.086783 10.057061 10.116128 9.218113 8.155016 34 H 5.161821 6.046861 5.876499 4.758533 3.576992 35 H 6.796163 8.067946 8.394327 7.546207 6.170306 36 H 2.925818 4.245657 5.260461 5.277928 4.281744 37 H 1.084748 2.136076 3.387112 3.875397 3.403244 38 H 2.149668 1.084033 2.156165 3.408667 3.875538 39 H 3.874985 3.408819 2.155242 1.084139 2.150650 40 H 3.397166 3.875355 3.392444 2.145584 1.083838 41 H 8.332768 9.136847 8.769059 7.506296 6.514193 42 H 11.936555 12.948590 12.800308 11.614388 10.482003 43 H 11.012255 12.182684 12.307458 11.286682 10.017236 44 H 7.010863 8.169064 8.485647 7.726734 6.493719 45 H 5.363148 6.452363 6.735224 6.020338 4.838889 46 H 6.433860 7.421788 7.294390 6.140750 4.907960 47 H 6.782330 7.938383 8.084268 7.121345 5.807766 48 H 7.830101 8.933230 8.926524 7.817822 6.534418 26 27 28 29 30 26 C 0.000000 27 C 1.394230 0.000000 28 C 2.403631 1.386455 0.000000 29 C 2.824249 2.432344 1.385462 0.000000 30 C 2.444202 2.791713 2.382377 1.391365 0.000000 31 C 1.394884 2.381624 2.719147 2.393257 1.384670 32 H 5.540795 5.472394 6.257567 7.029241 7.082730 33 H 3.042132 3.529111 3.897359 3.879737 3.432149 34 H 3.199816 3.616143 5.002173 5.883729 5.639083 35 H 2.742185 4.021711 4.969661 5.021665 4.065937 36 H 7.292133 8.330705 9.609006 10.011809 9.170644 37 H 8.328349 9.170135 10.533753 11.149246 10.474166 38 H 10.062860 10.681298 12.067436 12.866412 12.365230 39 H 8.193737 8.275127 9.578113 10.691059 10.634471 40 H 5.932034 6.201400 7.553264 8.544289 8.355787 41 H 2.150516 1.082271 2.147151 3.405974 3.873826 42 H 3.907205 3.405635 2.144925 1.083262 2.166138 43 H 3.409982 3.874703 3.381024 2.166691 1.083620 44 H 2.742179 3.985280 4.911505 4.962594 4.028856 45 H 3.457028 4.471718 5.688452 6.112652 5.415515 46 H 3.344657 3.691430 4.797899 5.514390 5.288042 47 H 4.008270 4.731824 5.658343 5.992382 5.437945 48 H 2.668431 3.180004 3.940749 4.282502 3.911812 31 32 33 34 35 31 C 0.000000 32 H 6.385660 0.000000 33 H 2.976237 4.164769 0.000000 34 H 4.434786 4.945933 4.910683 0.000000 35 H 2.796294 7.124232 4.725719 3.519984 0.000000 36 H 7.810089 8.867746 8.536562 5.296867 5.201963 37 H 9.092561 8.507367 9.256427 5.691642 6.801969 38 H 11.009342 9.256330 10.899063 7.071335 8.936671 39 H 9.468466 7.423839 9.499446 5.037057 8.089995 40 H 7.144408 6.487244 7.565033 2.783778 5.630000 41 H 3.371762 5.130040 4.114091 3.184204 4.515775 42 H 3.388341 7.788883 4.641598 6.936577 6.028683 43 H 2.134303 7.876481 3.949043 6.556935 4.534040 44 H 2.794424 5.164709 2.696953 3.627450 2.580611 45 H 4.097170 4.602406 3.799962 2.522238 3.090184 46 H 4.286487 7.315250 6.171355 2.635937 3.062728 47 H 4.443955 8.543442 6.761997 3.905233 2.517089 48 H 3.112115 7.780260 5.647431 3.736441 2.483474 36 37 38 39 40 36 H 0.000000 37 H 2.307893 0.000000 38 H 4.710506 2.464950 0.000000 39 H 6.292042 4.959471 4.301024 0.000000 40 H 4.751178 4.297513 4.959358 2.479743 0.000000 41 H 8.261363 8.872163 10.179250 7.455836 5.539853 42 H 11.073751 12.232300 13.940604 11.676911 9.569863 43 H 9.658997 11.094744 13.090197 11.582718 9.262486 44 H 5.974777 7.012676 8.972618 8.253003 6.064264 45 H 4.843702 5.475377 7.275010 6.590312 4.528342 46 H 5.800088 6.866649 8.448450 6.371038 4.025125 47 H 5.375965 6.966997 8.870669 7.541099 5.144920 48 H 6.704208 8.106592 9.924117 8.086193 5.693690 41 42 43 44 45 41 H 0.000000 42 H 4.286865 0.000000 43 H 4.956931 2.529533 0.000000 44 H 4.479675 5.959739 4.500695 0.000000 45 H 4.553196 7.167957 6.063842 1.778592 0.000000 46 H 3.520531 6.477509 6.125049 4.754430 4.377055 47 H 4.896769 6.913214 6.022848 4.917771 4.847009 48 H 3.521094 5.185175 4.622435 4.441278 4.751408 46 47 48 46 H 0.000000 47 H 1.776638 0.000000 48 H 1.775876 1.773006 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359079 0.0723173 0.0650151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6943029392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.008753 0.001549 -0.000060 Rot= 1.000000 -0.000017 -0.000095 0.000202 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2252 854. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88087963 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031920 0.000000134 0.000039381 2 9 0.000024115 -0.000057406 -0.000043455 3 9 0.000065060 -0.000019976 -0.000025499 4 8 0.000011867 -0.000093025 0.000182935 5 7 0.000218613 0.000108487 -0.000029449 6 7 -0.000042525 -0.000109117 0.000100230 7 7 0.000041284 0.000117240 -0.000108154 8 7 0.000177211 -0.000005857 -0.000101270 9 7 0.000194886 -0.000210133 -0.000123685 10 6 -0.000183090 -0.000057429 -0.000002976 11 6 0.000040005 0.000006175 -0.000046669 12 6 -0.000106846 0.000015968 0.000080113 13 6 0.000025723 0.000049351 -0.000042516 14 6 -0.000149998 -0.000054082 -0.000025089 15 6 0.000056290 0.000007341 -0.000024608 16 6 -0.000014781 0.000051159 0.000027803 17 6 -0.000028320 0.000044874 -0.000010562 18 6 -0.000024826 0.000013774 -0.000066077 19 6 -0.000372003 0.000404009 0.000310716 20 6 -0.000033244 0.000000292 -0.000027284 21 6 -0.000033191 0.000032601 0.000089798 22 6 -0.000035886 -0.000017551 0.000154110 23 6 0.000169779 -0.000166415 -0.000256034 24 6 0.000044346 -0.000022976 -0.000060608 25 6 0.000089176 -0.000015923 -0.000059934 26 6 -0.000016274 0.000055989 0.000038823 27 6 -0.000010275 0.000020659 -0.000037622 28 6 -0.000000221 -0.000003366 0.000022039 29 6 -0.000076281 0.000016378 0.000047291 30 6 -0.000007268 0.000024365 -0.000045410 31 6 -0.000004946 -0.000015108 0.000018024 32 1 -0.000018615 -0.000007681 -0.000000233 33 1 -0.000017898 0.000000370 0.000030604 34 1 0.000019041 -0.000002957 -0.000034642 35 1 -0.000003138 -0.000060038 0.000005787 36 1 -0.000012571 -0.000001777 0.000008147 37 1 0.000021148 -0.000025523 0.000010010 38 1 -0.000026898 0.000004933 -0.000004085 39 1 -0.000003897 0.000002098 -0.000030370 40 1 0.000004010 -0.000002200 0.000013593 41 1 0.000004485 -0.000016383 -0.000012882 42 1 -0.000002476 0.000007983 -0.000014696 43 1 0.000013036 0.000000953 -0.000006339 44 1 0.000045903 -0.000044674 0.000089147 45 1 -0.000013908 0.000001912 -0.000025595 46 1 -0.000012229 -0.000024415 -0.000000403 47 1 0.000022196 0.000035348 -0.000000806 48 1 -0.000004648 0.000011619 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404009 RMS 0.000084692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556279 RMS 0.000058170 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.50D-07 DEPred=-3.57D-06 R=-4.18D-02 Trust test=-4.18D-02 RLast= 2.25D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00208 0.00267 0.00326 0.00746 0.00935 Eigenvalues --- 0.01093 0.01106 0.01259 0.01496 0.01549 Eigenvalues --- 0.01699 0.01726 0.01793 0.01858 0.02094 Eigenvalues --- 0.02103 0.02151 0.02155 0.02172 0.02186 Eigenvalues --- 0.02187 0.02206 0.02208 0.02210 0.02215 Eigenvalues --- 0.02216 0.02233 0.02240 0.02249 0.02265 Eigenvalues --- 0.02268 0.02289 0.02377 0.02460 0.02525 Eigenvalues --- 0.02592 0.03172 0.04400 0.04628 0.04970 Eigenvalues --- 0.05373 0.05455 0.05593 0.05663 0.05848 Eigenvalues --- 0.06888 0.07020 0.07860 0.09410 0.12692 Eigenvalues --- 0.15585 0.15957 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16029 0.16083 0.16306 0.17744 Eigenvalues --- 0.18469 0.19267 0.20577 0.22000 0.22269 Eigenvalues --- 0.22394 0.22892 0.23386 0.23523 0.23696 Eigenvalues --- 0.24162 0.24477 0.24590 0.24835 0.24994 Eigenvalues --- 0.24998 0.25031 0.25135 0.25589 0.25851 Eigenvalues --- 0.26728 0.28341 0.29031 0.29291 0.30497 Eigenvalues --- 0.30822 0.32985 0.33421 0.34509 0.34544 Eigenvalues --- 0.34559 0.34647 0.34814 0.35000 0.35310 Eigenvalues --- 0.35391 0.35485 0.35493 0.35532 0.35549 Eigenvalues --- 0.35605 0.35732 0.35796 0.36055 0.36270 Eigenvalues --- 0.38446 0.39197 0.40020 0.41922 0.42547 Eigenvalues --- 0.43033 0.43250 0.44330 0.45794 0.46688 Eigenvalues --- 0.46755 0.46856 0.47012 0.47083 0.47429 Eigenvalues --- 0.47824 0.48087 0.48702 0.50130 0.52596 Eigenvalues --- 0.52926 0.53805 0.54274 0.56216 0.59922 Eigenvalues --- 0.64408 0.65180 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.83777717D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72996 0.58566 -0.15642 -0.08698 -0.02008 RFO-DIIS coefs: -0.01793 -0.03689 0.00268 Iteration 1 RMS(Cart)= 0.00235356 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27805 0.00003 -0.00021 0.00018 -0.00003 3.27802 R2 3.24507 -0.00004 0.00012 -0.00016 -0.00004 3.24503 R3 2.55839 -0.00006 0.00012 -0.00012 -0.00000 2.55839 R4 2.53854 0.00007 -0.00014 0.00012 -0.00002 2.53852 R5 2.65491 0.00010 -0.00014 0.00012 -0.00002 2.65489 R6 1.84102 -0.00003 0.00008 -0.00010 -0.00002 1.84100 R7 2.54758 -0.00009 -0.00011 0.00005 -0.00007 2.54751 R8 2.54248 0.00004 0.00008 -0.00002 0.00006 2.54254 R9 2.73861 0.00008 -0.00031 0.00038 0.00007 2.73867 R10 2.49358 -0.00003 0.00003 -0.00003 -0.00000 2.49357 R11 2.56894 0.00010 -0.00011 0.00015 0.00005 2.56899 R12 2.49488 -0.00004 -0.00019 0.00017 -0.00003 2.49486 R13 2.45928 0.00002 -0.00001 0.00004 0.00003 2.45931 R14 2.61009 0.00001 -0.00010 0.00010 0.00000 2.61009 R15 2.18789 0.00014 -0.00008 0.00011 0.00003 2.18792 R16 2.04220 -0.00002 -0.00003 0.00003 -0.00001 2.04220 R17 2.04381 -0.00001 0.00001 -0.00002 -0.00001 2.04380 R18 2.92925 0.00006 -0.00027 0.00040 0.00012 2.92937 R19 2.06237 -0.00008 0.00012 -0.00018 -0.00006 2.06230 R20 2.06264 -0.00002 0.00010 -0.00011 -0.00001 2.06263 R21 2.94742 -0.00000 -0.00009 0.00013 0.00004 2.94746 R22 2.88001 0.00006 -0.00013 0.00025 0.00012 2.88013 R23 2.90019 -0.00001 0.00002 -0.00002 0.00000 2.90019 R24 2.84743 -0.00011 -0.00006 -0.00003 -0.00009 2.84734 R25 2.06578 -0.00003 0.00013 -0.00018 -0.00006 2.06572 R26 2.06353 0.00000 0.00000 0.00001 0.00001 2.06354 R27 2.06379 -0.00004 0.00008 -0.00014 -0.00005 2.06374 R28 2.06413 0.00000 -0.00004 0.00006 0.00002 2.06415 R29 2.58309 0.00006 -0.00002 0.00006 0.00004 2.58313 R30 2.04058 0.00001 -0.00005 0.00007 0.00002 2.04060 R31 2.78591 0.00002 -0.00000 0.00001 0.00001 2.78591 R32 2.71816 -0.00008 0.00016 -0.00025 -0.00009 2.71807 R33 2.64719 0.00011 -0.00019 0.00030 0.00011 2.64729 R34 2.64602 0.00010 -0.00024 0.00035 0.00011 2.64613 R35 2.61896 -0.00001 0.00005 -0.00009 -0.00005 2.61891 R36 2.04988 -0.00002 0.00004 -0.00006 -0.00002 2.04986 R37 2.64529 0.00008 -0.00021 0.00032 0.00011 2.64540 R38 2.04853 0.00000 -0.00001 0.00002 0.00001 2.04854 R39 2.64354 0.00008 -0.00014 0.00021 0.00007 2.64362 R40 2.62104 -0.00001 0.00008 -0.00012 -0.00004 2.62100 R41 2.04873 0.00001 -0.00003 0.00005 0.00002 2.04875 R42 2.04816 -0.00001 0.00001 -0.00002 -0.00001 2.04814 R43 2.63471 0.00004 -0.00008 0.00009 0.00001 2.63472 R44 2.63595 -0.00001 0.00001 -0.00000 0.00001 2.63596 R45 2.62002 0.00000 -0.00001 0.00005 0.00004 2.62006 R46 2.04520 0.00001 -0.00001 0.00002 0.00001 2.04520 R47 2.61814 0.00005 -0.00008 0.00011 0.00004 2.61818 R48 2.62930 -0.00004 0.00007 -0.00010 -0.00002 2.62927 R49 2.04707 0.00002 -0.00003 0.00005 0.00002 2.04709 R50 2.61665 0.00003 -0.00005 0.00004 -0.00000 2.61664 R51 2.04775 -0.00001 0.00001 -0.00001 -0.00000 2.04774 A1 1.56234 -0.00004 -0.00004 0.00002 -0.00002 1.56232 A2 1.86908 0.00004 0.00041 -0.00039 0.00002 1.86910 A3 1.91374 0.00011 0.00008 -0.00000 0.00007 1.91381 A4 2.11105 -0.00012 0.00020 -0.00021 -0.00002 2.11103 A5 2.25629 0.00001 -0.00022 0.00020 -0.00003 2.25626 A6 1.79080 -0.00013 -0.00024 0.00016 -0.00008 1.79072 A7 1.78735 -0.00011 -0.00016 0.00011 -0.00005 1.78729 A8 1.95501 -0.00011 0.00020 -0.00035 -0.00015 1.95486 A9 2.00626 0.00014 0.00027 -0.00018 0.00008 2.00634 A10 2.12432 -0.00008 -0.00013 0.00005 -0.00008 2.12424 A11 2.15258 -0.00006 -0.00014 0.00014 0.00000 2.15258 A12 1.92661 -0.00000 0.00006 -0.00008 -0.00002 1.92659 A13 2.14330 -0.00002 0.00014 -0.00017 -0.00003 2.14327 A14 2.21325 0.00002 -0.00019 0.00025 0.00005 2.21330 A15 1.94526 -0.00011 0.00007 -0.00012 -0.00004 1.94522 A16 1.90282 0.00003 -0.00032 0.00047 0.00016 1.90297 A17 1.85920 0.00005 -0.00001 0.00004 0.00004 1.85924 A18 1.93154 0.00007 -0.00019 0.00040 0.00020 1.93174 A19 1.91852 0.00001 0.00013 -0.00033 -0.00020 1.91832 A20 1.90476 -0.00004 0.00033 -0.00048 -0.00016 1.90461 A21 1.91358 -0.00005 -0.00003 -0.00017 -0.00020 1.91338 A22 1.93189 -0.00003 0.00043 -0.00054 -0.00011 1.93178 A23 1.86649 0.00006 -0.00012 0.00031 0.00019 1.86668 A24 1.91965 0.00003 0.00004 -0.00005 -0.00001 1.91963 A25 1.90609 0.00002 -0.00006 0.00030 0.00023 1.90633 A26 1.92531 -0.00003 -0.00025 0.00017 -0.00008 1.92523 A27 1.93807 0.00003 0.00010 -0.00018 -0.00008 1.93799 A28 1.92915 -0.00020 0.00046 -0.00097 -0.00051 1.92864 A29 1.88638 0.00007 -0.00036 0.00055 0.00019 1.88657 A30 1.90988 0.00012 -0.00039 0.00060 0.00021 1.91008 A31 1.91003 -0.00006 0.00013 -0.00009 0.00004 1.91008 A32 1.88948 0.00003 0.00006 0.00010 0.00016 1.88964 A33 1.91667 0.00004 -0.00013 0.00017 0.00003 1.91671 A34 1.92499 -0.00003 0.00018 -0.00025 -0.00007 1.92493 A35 1.92883 -0.00002 0.00001 0.00001 0.00002 1.92885 A36 1.90011 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2.07355 0.00003 -0.00007 0.00011 0.00005 2.07360 A74 2.14123 -0.00002 0.00003 -0.00008 -0.00005 2.14118 A75 2.06253 0.00001 -0.00002 0.00006 0.00004 2.06256 A76 2.09706 -0.00000 -0.00002 0.00000 -0.00002 2.09704 A77 2.12360 -0.00001 0.00005 -0.00006 -0.00001 2.12359 A78 2.07885 -0.00001 0.00004 -0.00007 -0.00003 2.07882 A79 2.12403 -0.00001 0.00005 -0.00004 0.00000 2.12403 A80 2.08031 0.00002 -0.00009 0.00011 0.00002 2.08034 A81 2.07888 -0.00002 0.00008 -0.00010 -0.00002 2.07886 A82 2.05526 -0.00001 0.00003 -0.00007 -0.00003 2.05522 A83 2.14898 0.00004 -0.00010 0.00016 0.00005 2.14904 A84 3.13488 0.00056 0.00353 0.00407 0.00761 3.14249 A85 3.13911 0.00021 0.00264 -0.00061 0.00203 3.14115 D1 -0.00031 0.00001 0.00138 -0.00218 -0.00080 -0.00111 D2 3.11801 0.00002 0.00002 0.00046 0.00048 3.11849 D3 0.00746 -0.00001 -0.00134 0.00203 0.00069 0.00815 D4 -3.11222 -0.00000 -0.00050 0.00087 0.00037 -3.11184 D5 1.22227 -0.00001 0.00167 -0.00013 0.00154 1.22381 D6 -0.89856 0.00001 0.00137 0.00039 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0.00533 D25 3.13900 -0.00001 0.00064 -0.00075 -0.00011 3.13888 D26 -0.00693 0.00000 -0.00101 0.00168 0.00067 -0.00626 D27 -3.12487 -0.00002 0.00037 -0.00101 -0.00064 -3.12552 D28 0.01304 -0.00001 -0.00006 -0.00005 -0.00012 0.01293 D29 3.14141 -0.00001 0.00034 -0.00063 -0.00029 3.14112 D30 0.94152 0.00004 -0.00005 0.00022 0.00017 0.94169 D31 3.06970 -0.00001 0.00048 -0.00059 -0.00011 3.06959 D32 -1.09828 -0.00002 0.00015 -0.00022 -0.00007 -1.09836 D33 3.06219 0.00005 -0.00054 0.00102 0.00048 3.06267 D34 -1.09282 -0.00001 -0.00001 0.00021 0.00020 -1.09262 D35 1.02238 -0.00001 -0.00033 0.00057 0.00024 1.02262 D36 -1.11574 0.00005 -0.00017 0.00046 0.00028 -1.11546 D37 1.01244 -0.00001 0.00036 -0.00036 0.00000 1.01244 D38 3.12764 -0.00001 0.00003 0.00001 0.00004 3.12768 D39 -1.00912 -0.00006 0.00025 -0.00044 -0.00018 -1.00931 D40 1.11398 -0.00002 0.00013 -0.00046 -0.00032 1.11366 D41 -3.10431 -0.00005 0.00026 -0.00056 -0.00031 -3.10462 D42 -3.12638 0.00001 -0.00001 0.00016 0.00016 -3.12623 D43 -1.00327 0.00005 -0.00013 0.00014 0.00001 -1.00326 D44 1.06162 0.00001 -0.00000 0.00004 0.00003 1.06165 D45 1.05315 -0.00002 0.00021 -0.00028 -0.00007 1.05308 D46 -3.10692 0.00002 0.00009 -0.00030 -0.00021 -3.10714 D47 -1.04203 -0.00001 0.00021 -0.00041 -0.00019 -1.04223 D48 -0.02203 -0.00002 -0.00038 -0.00039 -0.00078 -0.02280 D49 -3.13058 -0.00004 -0.00019 -0.00109 -0.00128 -3.13186 D50 2.04740 -0.00003 -0.00053 -0.00026 -0.00079 2.04661 D51 -1.06115 -0.00005 -0.00033 -0.00096 -0.00129 -1.06244 D52 -2.12403 0.00000 -0.00068 -0.00003 -0.00071 -2.12473 D53 1.05061 -0.00002 -0.00049 -0.00072 -0.00121 1.04940 D54 1.01022 -0.00006 -0.00091 0.00091 0.00000 1.01022 D55 3.10434 -0.00006 -0.00090 0.00085 -0.00005 3.10429 D56 -1.08455 -0.00008 -0.00067 0.00061 -0.00007 -1.08461 D57 -1.12412 0.00009 -0.00128 0.00184 0.00056 -1.12356 D58 0.97001 0.00008 -0.00128 0.00178 0.00050 0.97051 D59 3.06430 0.00007 -0.00105 0.00153 0.00049 3.06479 D60 3.09129 0.00001 -0.00121 0.00142 0.00021 3.09150 D61 -1.09777 0.00001 -0.00120 0.00136 0.00016 -1.09761 D62 0.99652 -0.00001 -0.00097 0.00111 0.00014 0.99667 D63 2.36605 -0.00002 -0.00084 -0.00193 -0.00277 2.36328 D64 -0.80114 0.00000 -0.00234 0.00098 -0.00136 -0.80249 D65 -1.77747 -0.00004 -0.00068 -0.00239 -0.00307 -1.78054 D66 1.33853 -0.00001 -0.00218 0.00052 -0.00166 1.33687 D67 0.30305 -0.00001 -0.00071 -0.00210 -0.00281 0.30025 D68 -2.86414 0.00001 -0.00221 0.00082 -0.00139 -2.86553 D69 -0.01304 0.00001 0.00109 -0.00157 -0.00048 -0.01352 D70 -3.14034 0.00001 0.00066 -0.00095 -0.00030 -3.14064 D71 3.10444 0.00000 0.00017 -0.00030 -0.00013 3.10431 D72 -0.02287 -0.00000 -0.00027 0.00032 0.00005 -0.02281 D73 2.85606 0.00000 0.00002 0.00059 0.00061 2.85668 D74 -0.28696 0.00000 0.00002 0.00060 0.00062 -0.28634 D75 -0.30049 0.00001 0.00047 -0.00006 0.00042 -0.30007 D76 2.83968 0.00001 0.00047 -0.00005 0.00042 2.84010 D77 3.12840 -0.00000 0.00001 -0.00002 -0.00001 3.12839 D78 -0.03232 0.00001 -0.00020 0.00031 0.00010 -0.03221 D79 -0.01177 -0.00000 0.00001 -0.00003 -0.00002 -0.01179 D80 3.11070 0.00000 -0.00020 0.00030 0.00010 3.11080 D81 -3.13180 -0.00000 0.00002 -0.00004 -0.00002 -3.13182 D82 0.00211 -0.00000 0.00007 -0.00010 -0.00003 0.00208 D83 0.00839 0.00000 0.00002 -0.00003 -0.00001 0.00838 D84 -3.14089 0.00000 0.00007 -0.00009 -0.00002 -3.14091 D85 0.00692 0.00000 -0.00003 0.00008 0.00006 0.00697 D86 3.13908 0.00000 -0.00012 0.00019 0.00006 3.13915 D87 -3.11575 -0.00000 0.00019 -0.00025 -0.00006 -3.11581 D88 0.01642 -0.00000 0.00009 -0.00015 -0.00005 0.01637 D89 3.13922 -0.00001 -0.00009 0.00001 -0.00008 3.13914 D90 0.00140 -0.00001 0.00001 -0.00008 -0.00007 0.00133 D91 0.00700 -0.00001 0.00000 -0.00009 -0.00009 0.00692 D92 -3.13082 -0.00000 0.00010 -0.00018 -0.00008 -3.13090 D93 3.14064 0.00001 0.00012 -0.00007 0.00005 3.14069 D94 0.00245 0.00001 0.00000 0.00004 0.00005 0.00249 D95 -0.00473 0.00001 0.00002 0.00002 0.00004 -0.00469 D96 3.14027 0.00000 -0.00010 0.00013 0.00003 3.14030 D97 -0.00023 -0.00000 -0.00004 0.00004 -0.00000 -0.00023 D98 -3.13409 -0.00000 -0.00009 0.00010 0.00001 -3.13408 D99 3.13794 0.00000 0.00008 -0.00007 0.00000 3.13795 D100 0.00408 0.00000 0.00003 -0.00002 0.00002 0.00410 D101 -3.11017 -0.00000 -0.00009 -0.00008 -0.00017 -3.11034 D102 0.02556 -0.00000 -0.00027 0.00012 -0.00015 0.02542 D103 -0.00009 0.00002 -0.00028 0.00059 0.00031 0.00022 D104 3.13564 0.00002 -0.00045 0.00079 0.00033 3.13597 D105 -0.02029 -0.00002 -0.00032 0.00043 0.00011 -0.02018 D106 3.10851 0.00001 0.00022 -0.00009 0.00013 3.10864 D107 -3.12991 -0.00004 -0.00013 -0.00024 -0.00037 -3.13029 D108 -0.00111 -0.00002 0.00041 -0.00077 -0.00036 -0.00147 D109 3.14065 -0.00000 0.00012 -0.00021 -0.00009 3.14056 D110 0.00129 -0.00001 -0.00000 -0.00007 -0.00007 0.00122 D111 0.00493 -0.00001 0.00030 -0.00041 -0.00011 0.00482 D112 -3.13443 -0.00001 0.00018 -0.00027 -0.00010 -3.13452 D113 -3.14062 -0.00001 0.00005 -0.00017 -0.00013 -3.14075 D114 0.00012 0.00000 -0.00005 0.00006 0.00001 0.00013 D115 -0.00127 -0.00000 0.00017 -0.00031 -0.00014 -0.00141 D116 3.13947 0.00000 0.00007 -0.00007 -0.00000 3.13947 D117 0.00006 0.00000 -0.00005 0.00015 0.00010 0.00016 D118 3.14046 0.00001 0.00003 0.00012 0.00015 3.14060 D119 -3.14066 -0.00000 0.00005 -0.00009 -0.00004 -3.14070 D120 -0.00026 0.00000 0.00013 -0.00012 0.00001 -0.00026 D121 3.13010 0.00003 0.00029 -0.00012 0.00017 3.13027 D122 0.00114 0.00001 -0.00025 0.00040 0.00015 0.00129 D123 -0.01032 0.00002 0.00021 -0.00009 0.00012 -0.01020 D124 -3.13929 -0.00000 -0.00032 0.00043 0.00011 -3.13918 Item Value Threshold Converged? Maximum Force 0.000556 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.016707 0.000006 NO RMS Displacement 0.002354 0.000004 NO Predicted change in Energy=-3.200851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968245 7.929643 6.657363 2 9 0 -2.014555 10.805440 2.892376 3 9 0 2.342602 9.534578 -0.062993 4 8 0 1.105102 8.407349 4.434507 5 7 0 1.140328 11.162321 5.060702 6 7 0 2.184122 10.888205 5.868592 7 7 0 2.717139 12.539544 4.422240 8 7 0 -0.482742 7.359485 6.490790 9 7 0 3.717447 4.244424 12.045762 10 6 0 3.102618 11.738463 5.450723 11 6 0 1.477128 12.142858 4.203168 12 6 0 -0.083937 10.390506 5.136758 13 6 0 -0.046002 9.171487 4.179921 14 6 0 -1.332055 8.308531 4.364644 15 6 0 -1.309346 7.081588 3.442994 16 6 0 -1.464079 7.857886 5.796347 17 6 0 -2.199262 7.239563 8.028937 18 6 0 -0.877495 7.009433 7.767252 19 6 0 2.941334 4.713706 11.326099 20 6 0 0.107500 6.426394 8.696360 21 6 0 -0.145156 6.372870 10.073235 22 6 0 0.778537 5.809260 10.939128 23 6 0 1.978164 5.296915 10.431114 24 6 0 2.246912 5.353162 9.059382 25 6 0 1.313713 5.915780 8.201305 26 6 0 0.057545 9.665377 2.741786 27 6 0 1.170613 9.355016 1.961629 28 6 0 1.259832 9.846593 0.668297 29 6 0 0.280269 10.646810 0.102904 30 6 0 -0.835075 10.962648 0.872394 31 6 0 -0.924087 10.470141 2.163447 32 1 0 4.081310 11.786755 5.906473 33 1 0 0.795143 12.529375 3.458042 34 1 0 0.979388 7.980250 5.301037 35 1 0 -2.196667 8.931160 4.120268 36 1 0 -2.757100 7.026715 8.928695 37 1 0 -1.061880 6.789716 10.476364 38 1 0 0.581989 5.770920 12.004511 39 1 0 3.178893 4.955204 8.674124 40 1 0 1.511288 5.956866 7.136427 41 1 0 1.961501 8.738055 2.368043 42 1 0 0.392967 11.010206 -0.911354 43 1 0 -1.634665 11.584626 0.487648 44 1 0 -0.929013 11.039489 4.900838 45 1 0 -0.172352 10.049555 6.169858 46 1 0 -0.420242 6.481453 3.647317 47 1 0 -2.196374 6.466609 3.609208 48 1 0 -1.292415 7.390082 2.395298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832686 0.000000 3 F 8.714591 5.416098 0.000000 4 O 4.664917 4.226260 4.798912 0.000000 5 N 5.466251 3.844775 5.508835 2.825462 0.000000 6 N 5.993507 5.147194 6.086142 3.061949 1.348084 7 N 7.653140 5.266549 5.411784 4.435522 2.188769 8 N 2.555494 5.212451 7.460943 2.801351 4.375051 9 N 9.344205 12.636742 13.285250 9.060104 10.163164 10 C 7.267632 5.796648 5.986300 4.014858 2.081979 11 C 6.598150 3.962160 5.074672 3.761110 1.345456 12 C 4.085011 2.989432 5.801561 2.416585 1.449244 13 C 4.027332 2.864049 4.882579 1.404906 2.479228 14 C 2.842047 2.977907 5.883049 2.440160 3.839439 15 C 3.715281 3.829826 5.625463 2.927508 5.026954 16 C 1.734651 4.174224 7.185679 2.959258 4.271230 17 C 1.717196 6.255706 9.559025 5.020207 5.945698 18 C 2.539661 6.282276 8.835051 4.122141 5.351963 19 C 8.189168 11.523790 12.381870 8.031736 9.169703 20 C 3.984655 7.573994 9.559433 4.804454 6.059187 21 C 4.696974 8.643325 10.905432 6.123521 7.051014 22 C 6.071896 9.874887 11.720536 7.011905 7.958772 23 C 6.755696 10.154715 11.323290 6.811486 7.996643 24 C 6.293315 9.269272 10.035494 5.658733 7.138649 25 C 4.977406 7.948011 9.080360 4.521084 6.117160 26 C 5.244036 2.369814 3.620136 2.354850 2.964900 27 C 6.419638 3.621507 2.346251 2.649055 3.587691 28 C 7.577614 4.072778 1.343328 4.034811 4.586790 29 C 7.803638 3.615596 2.349000 4.945536 5.058183 30 C 6.871346 2.344401 3.607210 4.794006 4.635085 31 C 5.552296 1.353841 4.062458 3.678374 3.624225 32 H 8.070773 6.870759 6.612861 4.737603 3.123239 33 H 6.749539 3.344598 4.874539 4.247430 2.134598 34 H 4.174444 4.769386 5.748662 0.974214 3.195190 35 H 2.834646 2.248068 6.202318 3.357797 4.122867 36 H 2.453327 7.160118 10.637048 6.084446 6.874195 37 H 4.417967 8.634263 11.410645 6.619410 7.300602 38 H 6.771724 10.729372 12.762818 8.033017 8.808827 39 H 7.120528 9.727578 9.899862 5.847415 7.465981 40 H 4.918086 7.345217 8.082249 3.670180 5.616316 41 H 6.584390 4.511987 2.586430 2.261208 3.715078 42 H 8.835897 4.506268 2.588102 5.988341 6.020560 43 H 7.294019 2.556201 4.508276 5.760131 5.365795 44 H 4.112783 2.295016 6.132523 3.359055 2.079138 45 H 3.542415 3.834966 6.740818 2.709275 2.047341 46 H 4.201184 4.669972 5.542678 2.579810 5.132599 47 H 3.468069 4.401404 6.595438 3.917567 5.940549 48 H 4.611370 3.526080 4.884199 3.307763 5.220384 6 7 8 9 10 6 N 0.000000 7 N 2.258974 0.000000 8 N 4.466672 6.430487 0.000000 9 N 9.200453 11.310514 7.629083 0.000000 10 C 1.319542 1.359449 5.754303 10.001659 0.000000 11 C 2.201734 1.320220 5.652872 11.353879 2.088575 12 C 2.434621 3.602073 3.343582 9.997959 3.474147 13 C 3.282100 4.363195 2.968874 10.015536 4.256537 14 C 4.613033 5.856685 2.478411 10.050572 5.710545 15 C 5.707729 6.852794 3.170105 10.359815 6.721822 16 C 4.743144 6.425627 1.301413 8.885972 6.002754 17 C 6.098667 8.078928 2.307969 7.753269 7.416012 18 C 5.293701 7.395447 1.381203 6.860350 6.600859 19 C 8.275396 10.438260 6.488810 1.157796 9.159327 20 C 5.675948 7.902463 2.466492 5.386205 6.908182 21 C 6.594907 8.840495 3.731124 4.831236 7.791357 22 C 7.313117 9.566856 4.876652 3.508638 8.407104 23 C 7.219526 9.439721 5.082953 2.596137 8.219626 24 C 6.389193 8.565529 4.251354 3.508594 7.384222 25 C 5.560950 7.754043 2.870087 4.832309 6.683526 26 C 3.974236 4.261244 4.434420 11.373020 4.572580 27 C 4.317665 4.311331 5.218144 11.588540 4.646207 28 C 5.383525 4.844359 6.566863 12.917851 5.463206 29 C 6.076684 5.308243 7.224527 13.979864 6.144634 30 C 5.838073 5.263671 6.683809 13.809567 6.088383 31 C 4.854260 4.758477 5.347604 12.568354 5.350624 32 H 2.099560 2.151883 6.385352 9.731907 1.080684 33 H 3.230086 2.150314 6.128484 12.285325 3.149724 34 H 3.198391 4.957744 1.984612 8.181972 4.319106 35 H 5.106659 6.103860 3.320704 10.943294 6.142758 36 H 6.977894 8.981465 3.350645 7.705647 8.284513 37 H 6.968909 9.164820 4.067534 5.637685 8.190862 38 H 8.148799 10.385758 5.835950 3.487547 9.215057 39 H 6.637852 8.707121 4.894393 3.487576 7.510575 40 H 5.135972 7.221671 2.521972 5.648111 6.229028 41 H 4.114189 4.386574 4.987166 10.813617 4.450563 42 H 7.013615 6.015636 8.299781 14.990491 6.953315 43 H 6.634960 5.943996 7.430778 14.700805 6.862771 44 H 3.263593 3.971605 4.033552 10.900112 4.128557 45 H 2.519337 4.195638 2.726869 9.129968 3.754330 46 H 5.579986 6.866159 2.976606 9.625936 6.580196 47 H 6.621485 7.853927 3.469478 10.539773 7.698242 48 H 6.032159 6.833884 4.174873 11.319246 6.896401 11 12 13 14 15 11 C 0.000000 12 C 2.525718 0.000000 13 C 3.339087 1.550156 0.000000 14 C 4.756011 2.547268 1.559727 0.000000 15 C 5.827414 3.914001 2.550839 1.534713 0.000000 16 C 5.435982 2.958718 2.519787 1.506746 2.482912 17 C 7.224587 4.771556 4.814955 3.914306 4.674162 18 C 6.678248 4.356706 4.270223 3.670425 4.346368 19 C 10.395785 8.926717 8.936658 8.924488 9.263827 20 C 7.398825 5.331191 5.287469 4.937461 5.480382 21 C 8.389413 6.365057 6.524818 6.143576 6.768879 22 C 9.272306 7.443063 7.594164 7.343351 7.884802 23 C 9.268511 7.630672 7.628039 7.538531 7.926324 24 C 8.383040 6.796667 6.606528 6.601801 6.868642 25 C 7.401912 5.600719 5.349765 5.238828 5.557075 26 C 3.207610 2.506335 1.524100 2.530945 3.006002 27 C 3.590336 3.567573 2.536662 3.623942 3.676019 28 C 4.220824 4.697733 3.806897 4.769328 4.684535 29 C 4.525792 5.053516 4.347999 5.121481 5.137498 30 C 4.222941 4.367648 3.843257 4.414424 4.679267 31 C 3.567110 3.090755 2.554154 3.111955 3.642520 32 H 3.132064 4.459962 5.182211 6.616630 7.567463 33 H 1.081532 2.857557 3.536106 4.812735 5.840161 34 H 4.333632 2.639504 1.930640 2.515426 3.081919 35 H 4.880434 2.761624 2.164873 1.093133 2.160313 36 H 8.150718 5.730592 5.873752 4.950189 5.673793 37 H 8.628770 6.514097 6.808086 6.303405 7.043772 38 H 10.112557 8.303618 8.554674 8.274696 8.865358 39 H 8.634108 7.259582 6.955203 7.082731 7.213219 40 H 6.846289 5.118651 4.636795 4.614944 4.781467 41 H 3.898074 3.818402 2.738765 3.875361 3.820713 42 H 5.349452 6.098452 5.430898 6.173402 6.106738 43 H 4.878521 5.044294 4.688280 5.084827 5.396040 44 H 2.737458 1.091325 2.188347 2.812130 4.234967 45 H 3.312185 1.091495 2.178719 2.763127 4.187765 46 H 5.996706 4.196693 2.767672 2.164296 1.091978 47 H 6.787282 4.710919 3.502311 2.170347 1.092082 48 H 5.790305 4.240113 2.812797 2.173349 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.430490 0.000000 18 C 2.224504 1.366934 0.000000 19 C 7.737680 6.608854 5.702561 0.000000 20 C 3.595706 2.535320 1.474243 4.228409 0.000000 21 C 4.715570 3.024841 2.501818 3.721412 1.400887 22 C 5.972804 4.402529 3.774077 2.455132 2.420982 23 C 6.315748 5.195693 4.264231 1.438342 2.790068 24 C 5.540080 4.938500 3.764937 2.455429 2.420887 25 C 4.155927 3.758072 2.487141 3.722696 1.400269 26 C 3.861697 6.239529 5.760525 10.321130 6.778677 27 C 4.887541 7.255580 6.588002 10.600496 7.420488 28 C 6.137714 8.540548 7.938060 11.948335 8.802012 29 C 6.575419 8.976604 8.562310 12.970856 9.575450 30 C 5.854956 8.181595 7.947879 12.751098 9.092882 31 C 4.507042 6.816648 6.586448 11.490527 7.752097 32 H 6.797020 8.039117 7.132675 8.983313 7.232434 33 H 5.691623 7.605371 7.199776 11.295891 8.072125 34 H 2.496163 4.253689 3.236157 7.128879 3.834432 35 H 2.120812 4.259015 4.328249 9.803569 5.702951 36 H 3.489177 1.079839 2.209562 6.600735 2.936035 37 H 4.817189 2.736036 2.724254 4.588855 2.160525 38 H 6.861714 5.069266 4.649556 2.672910 3.405679 39 H 6.185818 5.878700 4.636438 2.673523 3.405634 40 H 3.776572 4.026173 2.685539 4.598242 2.150458 41 H 4.925705 7.183534 6.340307 9.869257 6.987753 42 H 7.640614 10.043217 9.640459 13.996262 10.648990 43 H 6.488449 8.721777 8.631242 13.624292 9.850150 44 H 3.348258 5.083108 4.945739 9.812191 6.063085 45 H 2.571280 3.931997 3.505886 8.046933 4.425926 46 H 2.757262 4.789388 4.178721 8.566727 5.076847 47 H 2.693600 4.486811 4.395842 9.434994 5.584673 48 H 3.437360 5.708146 5.401384 10.239474 6.526243 21 22 23 24 25 21 C 0.000000 22 C 1.385870 0.000000 23 C 2.407123 1.399885 0.000000 24 C 2.791001 2.428496 1.398942 0.000000 25 C 2.416889 2.791672 2.407600 1.386973 0.000000 26 C 8.039393 9.087678 9.049752 7.956164 6.741201 27 C 8.742002 9.660311 9.426161 8.218964 7.126176 28 C 10.123912 11.046342 10.794822 9.569512 8.497082 29 C 10.856107 11.877454 11.754836 10.588149 9.435823 30 C 10.305219 11.423673 11.462285 10.391908 9.154295 31 C 8.941986 10.081434 10.175443 9.153831 7.887058 32 H 8.033372 8.483300 8.186185 7.395740 6.884344 33 H 9.085565 10.056186 10.115916 9.218497 8.155188 34 H 5.159665 6.044965 5.874992 4.757454 3.575663 35 H 6.796423 8.068144 8.394268 7.546013 6.170101 36 H 2.925703 4.245558 5.260437 5.278067 4.281914 37 H 1.084738 2.136020 3.387089 3.875517 3.403395 38 H 2.149630 1.084039 2.156284 3.408852 3.875664 39 H 3.875124 3.409012 2.155350 1.084151 2.150618 40 H 3.397309 3.875468 3.392414 2.145544 1.083831 41 H 8.330792 9.134591 8.766690 7.504198 6.512436 42 H 11.935479 12.947294 12.798677 11.612702 10.480530 43 H 11.012017 12.182440 12.306924 11.285939 10.016449 44 H 7.010382 8.168964 8.486035 7.727503 6.494251 45 H 5.362378 6.452149 6.735771 6.021486 4.839758 46 H 6.432720 7.420204 7.292146 6.138176 4.905650 47 H 6.782325 7.937880 8.082905 7.119477 5.806159 48 H 7.829537 8.932238 8.924819 7.815747 6.532626 26 27 28 29 30 26 C 0.000000 27 C 1.394235 0.000000 28 C 2.403683 1.386475 0.000000 29 C 2.824273 2.432345 1.385482 0.000000 30 C 2.444240 2.791719 2.382408 1.391352 0.000000 31 C 1.394891 2.381596 2.719151 2.393224 1.384668 32 H 5.541315 5.472413 6.258071 7.030562 7.084628 33 H 3.042952 3.529417 3.898196 3.881508 3.434796 34 H 3.199877 3.616379 5.002416 5.883868 5.639136 35 H 2.742399 4.022182 4.970060 5.021741 4.065656 36 H 7.291269 8.329942 9.608415 10.011258 9.170046 37 H 8.327438 9.168724 10.532474 11.148417 10.473826 38 H 10.061804 10.679499 12.065667 12.865208 12.364713 39 H 8.192752 8.273399 9.576103 10.689351 10.633359 40 H 5.931213 6.200163 7.551815 8.542917 8.354722 41 H 2.150502 1.082274 2.147168 3.405986 3.873837 42 H 3.907238 3.405645 2.144935 1.083271 2.166126 43 H 3.410019 3.874708 3.381051 2.166679 1.083619 44 H 2.742805 3.985578 4.912071 4.963540 4.030272 45 H 3.457184 4.471592 5.688543 6.113061 5.416278 46 H 3.344494 3.691846 4.798060 5.513962 5.287097 47 H 4.008078 4.732231 5.658498 5.991828 5.436695 48 H 2.668223 3.180493 3.940931 4.281901 3.910450 31 32 33 34 35 31 C 0.000000 32 H 6.387309 0.000000 33 H 2.978620 4.164756 0.000000 34 H 4.434777 4.947520 4.911733 0.000000 35 H 2.795902 7.124461 4.726163 3.519342 0.000000 36 H 7.809335 8.863163 8.533800 5.294381 5.202112 37 H 9.092255 8.503335 9.254678 5.689301 6.802461 38 H 11.008973 9.253193 10.897902 7.069344 8.936964 39 H 9.467729 7.425923 9.500413 5.036511 8.089652 40 H 7.143614 6.488867 7.565795 2.783102 5.629615 41 H 3.371735 5.129196 4.113708 3.184537 4.516408 42 H 3.388318 7.790357 4.643408 6.936738 6.028752 43 H 2.134315 7.878889 3.952184 6.556944 4.533504 44 H 2.795978 5.164595 2.697060 3.627822 2.580947 45 H 4.097967 4.602268 3.799935 2.522573 3.090223 46 H 4.285483 7.315326 6.171738 2.634416 3.062749 47 H 4.442657 8.543459 6.762334 3.903698 2.516981 48 H 3.110656 7.780488 5.647978 3.735332 2.483569 36 37 38 39 40 36 H 0.000000 37 H 2.307643 0.000000 38 H 4.710327 2.464850 0.000000 39 H 6.292215 4.959603 4.301253 0.000000 40 H 4.751415 4.297675 4.959477 2.479666 0.000000 41 H 8.260511 8.870272 10.176859 7.453769 5.538519 42 H 11.073287 12.231485 13.939347 11.675008 9.568368 43 H 9.658452 11.094759 13.090105 11.581794 9.261477 44 H 5.972260 7.011755 8.972353 8.254157 6.065145 45 H 4.840420 5.473920 7.274539 6.592010 4.529790 46 H 5.800963 6.866047 8.447012 6.368045 4.022423 47 H 5.378204 6.967733 8.870422 7.538648 5.142749 48 H 6.705418 8.106616 9.923309 8.083618 5.691500 41 42 43 44 45 41 H 0.000000 42 H 4.286888 0.000000 43 H 4.956940 2.529517 0.000000 44 H 4.479589 5.960710 4.502373 0.000000 45 H 4.552709 7.168403 6.064843 1.778460 0.000000 46 H 3.521576 6.477067 6.123782 4.754562 4.376759 47 H 4.897743 6.912629 6.021108 4.917900 4.846761 48 H 3.522179 5.184568 4.620655 4.441617 4.751278 46 47 48 46 H 0.000000 47 H 1.776602 0.000000 48 H 1.775907 1.772998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358267 0.0723329 0.0650400 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7954289103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.002204 0.001022 -0.001113 Rot= 1.000000 -0.000035 -0.000038 0.000048 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2790 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2200 1153. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088238 A.U. after 8 cycles NFock= 8 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 -0.000029436 -0.000064106 -0.000012883 2 9 0.000042064 -0.000032534 -0.000023958 3 9 0.000066199 -0.000019737 -0.000030318 4 8 0.000030899 -0.000057266 0.000072385 5 7 0.000138727 0.000106862 -0.000057582 6 7 -0.000041463 -0.000054198 0.000101948 7 7 0.000043512 0.000103616 -0.000072957 8 7 0.000077409 -0.000062146 -0.000041390 9 7 0.000016391 -0.000066612 0.000095463 10 6 -0.000130483 -0.000073399 -0.000020020 11 6 0.000018991 -0.000023806 -0.000024242 12 6 -0.000075086 -0.000030776 0.000037805 13 6 0.000020013 0.000072710 -0.000059952 14 6 -0.000129598 -0.000059446 -0.000022110 15 6 0.000055765 0.000007686 -0.000009012 16 6 -0.000014338 0.000115425 0.000024099 17 6 0.000005060 0.000085893 0.000001930 18 6 -0.000017544 -0.000027315 -0.000033048 19 6 0.000010811 0.000114928 -0.000168460 20 6 -0.000022872 -0.000006693 -0.000005167 21 6 -0.000040515 0.000029068 0.000037704 22 6 -0.000001478 -0.000014483 0.000064519 23 6 -0.000056272 -0.000021661 0.000041613 24 6 0.000088304 -0.000042052 -0.000016508 25 6 0.000034009 -0.000003023 -0.000019019 26 6 -0.000019607 0.000039661 0.000051402 27 6 0.000002732 0.000027893 -0.000032630 28 6 -0.000024531 0.000005967 0.000048136 29 6 -0.000053086 0.000001134 0.000026751 30 6 -0.000002535 0.000016990 -0.000039535 31 6 -0.000004487 0.000006720 0.000045103 32 1 -0.000013756 -0.000001553 -0.000001736 33 1 -0.000018778 -0.000000081 0.000027505 34 1 0.000030759 -0.000008107 0.000002376 35 1 -0.000004872 -0.000060199 0.000011328 36 1 -0.000001140 0.000004578 0.000004213 37 1 0.000012322 -0.000017249 -0.000001461 38 1 -0.000016527 0.000004674 -0.000009942 39 1 -0.000006022 0.000003940 -0.000012189 40 1 0.000001374 -0.000001886 0.000010928 41 1 0.000007746 -0.000014648 -0.000009437 42 1 -0.000002486 0.000007496 -0.000009467 43 1 0.000011735 0.000000333 -0.000004889 44 1 0.000025122 -0.000017797 0.000048537 45 1 -0.000001542 0.000011133 -0.000017201 46 1 -0.000014365 -0.000018639 -0.000005057 47 1 0.000007151 0.000022038 -0.000000759 48 1 -0.000004276 0.000010671 0.000007181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168460 RMS 0.000045845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113131 RMS 0.000029175 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.75D-06 DEPred=-3.20D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 3.5676D-01 3.2597D-02 Trust test= 8.60D-01 RLast= 1.09D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00193 0.00294 0.00314 0.00762 0.00954 Eigenvalues --- 0.01084 0.01105 0.01254 0.01503 0.01596 Eigenvalues --- 0.01720 0.01736 0.01794 0.01910 0.02098 Eigenvalues --- 0.02105 0.02151 0.02157 0.02186 0.02186 Eigenvalues --- 0.02201 0.02206 0.02209 0.02213 0.02216 Eigenvalues --- 0.02232 0.02235 0.02245 0.02255 0.02265 Eigenvalues --- 0.02268 0.02368 0.02456 0.02523 0.02551 Eigenvalues --- 0.02908 0.03688 0.04467 0.04742 0.04999 Eigenvalues --- 0.05451 0.05541 0.05617 0.05663 0.05859 Eigenvalues --- 0.07015 0.07910 0.08367 0.09443 0.12688 Eigenvalues --- 0.15635 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16047 0.16068 0.16376 0.17480 Eigenvalues --- 0.18625 0.19189 0.20595 0.22034 0.22232 Eigenvalues --- 0.22573 0.23006 0.23395 0.23546 0.23705 Eigenvalues --- 0.24044 0.24509 0.24627 0.24858 0.24994 Eigenvalues --- 0.25002 0.25012 0.25180 0.25607 0.26022 Eigenvalues --- 0.26370 0.28291 0.29029 0.29369 0.30406 Eigenvalues --- 0.30813 0.33063 0.34303 0.34511 0.34540 Eigenvalues --- 0.34620 0.34642 0.34782 0.35037 0.35365 Eigenvalues --- 0.35429 0.35492 0.35519 0.35546 0.35577 Eigenvalues --- 0.35603 0.35752 0.35817 0.36053 0.36912 Eigenvalues --- 0.38407 0.38928 0.39862 0.41930 0.42543 Eigenvalues --- 0.43067 0.43302 0.45471 0.45793 0.46402 Eigenvalues --- 0.46728 0.46858 0.47017 0.47105 0.47359 Eigenvalues --- 0.47859 0.48156 0.48305 0.50237 0.52661 Eigenvalues --- 0.52912 0.53841 0.54168 0.56408 0.60019 Eigenvalues --- 0.64478 0.66306 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.18129170D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28833 0.08742 0.03188 -0.34651 -0.15657 RFO-DIIS coefs: 0.04444 0.02504 0.03327 -0.00730 Iteration 1 RMS(Cart)= 0.00441983 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27802 0.00000 -0.00003 -0.00005 -0.00008 3.27794 R2 3.24503 -0.00002 -0.00003 -0.00000 -0.00004 3.24499 R3 2.55839 -0.00006 0.00006 -0.00006 -0.00000 2.55839 R4 2.53852 0.00007 -0.00018 0.00012 -0.00006 2.53846 R5 2.65489 0.00010 -0.00032 0.00027 -0.00005 2.65484 R6 1.84100 0.00000 -0.00007 0.00004 -0.00003 1.84097 R7 2.54751 -0.00006 0.00023 -0.00035 -0.00012 2.54739 R8 2.54254 0.00000 -0.00006 0.00017 0.00011 2.54265 R9 2.73867 0.00004 0.00002 0.00001 0.00003 2.73871 R10 2.49357 -0.00002 0.00005 -0.00006 -0.00001 2.49356 R11 2.56899 0.00007 -0.00003 0.00012 0.00009 2.56907 R12 2.49486 -0.00002 0.00024 -0.00031 -0.00007 2.49478 R13 2.45931 0.00004 0.00004 0.00004 0.00008 2.45939 R14 2.61009 0.00001 0.00006 -0.00006 0.00000 2.61010 R15 2.18792 0.00010 0.00001 0.00004 0.00005 2.18797 R16 2.04220 -0.00001 0.00011 -0.00012 -0.00002 2.04218 R17 2.04380 -0.00001 0.00002 -0.00004 -0.00001 2.04379 R18 2.92937 0.00001 0.00026 -0.00011 0.00016 2.92953 R19 2.06230 -0.00004 -0.00004 -0.00004 -0.00008 2.06222 R20 2.06263 -0.00002 0.00000 -0.00002 -0.00002 2.06261 R21 2.94746 0.00008 0.00020 0.00011 0.00031 2.94776 R22 2.88013 -0.00001 0.00029 -0.00016 0.00013 2.88026 R23 2.90019 -0.00002 -0.00000 -0.00002 -0.00003 2.90016 R24 2.84734 -0.00004 0.00019 -0.00030 -0.00010 2.84723 R25 2.06572 -0.00003 -0.00007 -0.00005 -0.00011 2.06561 R26 2.06354 -0.00000 0.00002 -0.00001 0.00001 2.06355 R27 2.06374 -0.00002 -0.00008 0.00001 -0.00008 2.06366 R28 2.06415 -0.00000 0.00007 -0.00005 0.00001 2.06417 R29 2.58313 0.00002 -0.00000 0.00006 0.00005 2.58319 R30 2.04060 0.00000 0.00005 -0.00003 0.00002 2.04062 R31 2.78591 0.00003 -0.00006 0.00010 0.00003 2.78595 R32 2.71807 -0.00005 -0.00012 -0.00002 -0.00014 2.71793 R33 2.64729 0.00005 0.00015 0.00000 0.00015 2.64744 R34 2.64613 0.00006 0.00019 -0.00003 0.00016 2.64628 R35 2.61891 0.00002 -0.00015 0.00010 -0.00005 2.61886 R36 2.04986 -0.00002 0.00001 -0.00004 -0.00003 2.04983 R37 2.64540 0.00004 0.00023 -0.00006 0.00017 2.64557 R38 2.04854 -0.00001 0.00005 -0.00003 0.00001 2.04855 R39 2.64362 0.00003 0.00011 -0.00003 0.00008 2.64370 R40 2.62100 0.00001 -0.00014 0.00009 -0.00005 2.62095 R41 2.04875 -0.00000 0.00007 -0.00004 0.00003 2.04878 R42 2.04814 -0.00001 0.00000 -0.00003 -0.00002 2.04812 R43 2.63472 0.00003 0.00001 0.00000 0.00002 2.63474 R44 2.63596 -0.00002 0.00002 -0.00002 -0.00001 2.63595 R45 2.62006 -0.00001 0.00014 -0.00008 0.00006 2.62012 R46 2.04520 0.00001 -0.00002 0.00004 0.00002 2.04522 R47 2.61818 0.00003 0.00005 0.00002 0.00007 2.61825 R48 2.62927 -0.00003 -0.00002 -0.00003 -0.00004 2.62923 R49 2.04709 0.00001 0.00002 0.00001 0.00003 2.04712 R50 2.61664 0.00003 -0.00005 0.00005 -0.00000 2.61664 R51 2.04774 -0.00001 0.00001 -0.00002 -0.00001 2.04774 A1 1.56232 -0.00002 0.00026 -0.00026 0.00001 1.56233 A2 1.86910 0.00006 -0.00053 0.00077 0.00024 1.86934 A3 1.91381 0.00008 -0.00060 0.00073 0.00013 1.91394 A4 2.11103 -0.00009 0.00067 -0.00072 -0.00005 2.11099 A5 2.25626 0.00001 0.00001 -0.00004 -0.00003 2.25623 A6 1.79072 -0.00010 0.00118 -0.00132 -0.00015 1.79057 A7 1.78729 -0.00009 0.00093 -0.00102 -0.00009 1.78720 A8 1.95486 -0.00005 -0.00002 -0.00015 -0.00016 1.95470 A9 2.00634 0.00010 -0.00132 0.00146 0.00015 2.00649 A10 2.12424 -0.00006 0.00064 -0.00078 -0.00013 2.12411 A11 2.15258 -0.00005 0.00067 -0.00068 -0.00001 2.15257 A12 1.92659 0.00000 -0.00019 0.00015 -0.00004 1.92655 A13 2.14327 -0.00002 -0.00014 0.00004 -0.00010 2.14317 A14 2.21330 0.00002 0.00033 -0.00019 0.00014 2.21344 A15 1.94522 -0.00010 -0.00003 -0.00019 -0.00022 1.94500 A16 1.90297 0.00002 0.00019 -0.00003 0.00016 1.90313 A17 1.85924 0.00004 0.00031 -0.00015 0.00016 1.85939 A18 1.93174 0.00004 -0.00007 0.00032 0.00025 1.93199 A19 1.91832 0.00003 -0.00011 -0.00003 -0.00015 1.91817 A20 1.90461 -0.00003 -0.00027 0.00006 -0.00021 1.90440 A21 1.91338 -0.00001 0.00009 -0.00028 -0.00019 1.91319 A22 1.93178 -0.00002 0.00016 -0.00012 0.00004 1.93181 A23 1.86668 0.00002 0.00006 0.00010 0.00016 1.86684 A24 1.91963 0.00002 0.00002 0.00006 0.00008 1.91971 A25 1.90633 -0.00004 0.00001 -0.00001 0.00000 1.90633 A26 1.92523 0.00001 -0.00034 0.00024 -0.00009 1.92514 A27 1.93799 0.00001 -0.00027 0.00014 -0.00014 1.93785 A28 1.92864 -0.00008 0.00034 -0.00086 -0.00052 1.92812 A29 1.88657 0.00004 -0.00024 0.00048 0.00023 1.88681 A30 1.91008 0.00006 0.00025 0.00010 0.00036 1.91044 A31 1.91008 -0.00003 -0.00014 0.00012 -0.00002 1.91006 A32 1.88964 0.00000 0.00006 0.00003 0.00008 1.88973 A33 1.91671 0.00004 -0.00023 0.00032 0.00009 1.91679 A34 1.92493 -0.00003 0.00004 -0.00016 -0.00011 1.92482 A35 1.92885 -0.00002 0.00014 -0.00015 -0.00002 1.92884 A36 1.90008 -0.00000 0.00000 -0.00003 -0.00003 1.90005 A37 1.89871 0.00000 -0.00002 0.00007 0.00005 1.89876 A38 1.89401 0.00001 0.00008 -0.00005 0.00003 1.89404 A39 1.98760 0.00004 -0.00018 0.00028 0.00010 1.98771 A40 2.13560 0.00001 0.00048 0.00000 0.00048 2.13608 A41 2.15976 -0.00005 -0.00030 -0.00028 -0.00057 2.15919 A42 1.92598 0.00002 -0.00029 0.00024 -0.00005 1.92593 A43 2.10994 -0.00001 0.00011 -0.00013 -0.00002 2.10992 A44 2.24702 -0.00001 0.00016 -0.00011 0.00005 2.24708 A45 1.99392 0.00001 0.00023 -0.00012 0.00011 1.99403 A46 2.08485 0.00000 -0.00012 0.00006 -0.00006 2.08479 A47 2.20432 -0.00001 -0.00011 0.00006 -0.00005 2.20428 A48 2.11068 0.00000 -0.00008 0.00007 -0.00001 2.11067 A49 2.09087 -0.00001 -0.00007 -0.00000 -0.00008 2.09079 A50 2.08164 0.00001 0.00015 -0.00006 0.00009 2.08172 A51 2.10531 -0.00001 -0.00009 0.00003 -0.00006 2.10525 A52 2.09787 0.00001 0.00013 -0.00003 0.00010 2.09796 A53 2.07985 -0.00000 -0.00003 -0.00000 -0.00003 2.07982 A54 2.08664 -0.00002 -0.00005 -0.00002 -0.00007 2.08657 A55 2.10318 -0.00001 -0.00005 -0.00001 -0.00006 2.10312 A56 2.09333 0.00003 0.00011 0.00002 0.00013 2.09346 A57 2.09029 0.00000 -0.00007 0.00002 -0.00005 2.09023 A58 2.09185 -0.00005 -0.00006 -0.00005 -0.00011 2.09174 A59 2.10105 0.00005 0.00013 0.00003 0.00016 2.10121 A60 2.08712 -0.00004 -0.00007 -0.00005 -0.00011 2.08701 A61 2.09304 0.00003 0.00011 0.00003 0.00014 2.09318 A62 2.10301 0.00000 -0.00004 0.00001 -0.00003 2.10299 A63 2.10456 0.00001 -0.00007 0.00006 -0.00000 2.10456 A64 2.08354 -0.00000 0.00014 -0.00010 0.00004 2.08357 A65 2.09506 -0.00001 -0.00007 0.00004 -0.00004 2.09502 A66 2.10610 0.00003 0.00015 -0.00008 0.00007 2.10617 A67 2.12984 -0.00001 -0.00006 0.00006 -0.00000 2.12984 A68 2.04681 -0.00002 -0.00008 0.00002 -0.00006 2.04675 A69 2.08796 0.00001 0.00007 -0.00000 0.00007 2.08803 A70 2.09459 0.00001 -0.00016 0.00008 -0.00008 2.09451 A71 2.10062 -0.00002 0.00008 -0.00008 0.00001 2.10063 A72 2.06841 -0.00001 0.00008 -0.00006 0.00003 2.06844 A73 2.07360 0.00002 0.00004 0.00005 0.00008 2.07368 A74 2.14118 -0.00001 -0.00012 0.00001 -0.00011 2.14107 A75 2.06256 0.00001 0.00007 0.00001 0.00008 2.06264 A76 2.09704 0.00000 -0.00010 0.00003 -0.00007 2.09696 A77 2.12359 -0.00001 0.00003 -0.00004 -0.00001 2.12358 A78 2.07882 -0.00001 -0.00003 -0.00002 -0.00005 2.07877 A79 2.12403 -0.00001 0.00006 -0.00004 0.00002 2.12405 A80 2.08034 0.00002 -0.00003 0.00006 0.00004 2.08037 A81 2.07886 -0.00003 -0.00007 0.00001 -0.00006 2.07880 A82 2.05522 0.00001 -0.00002 0.00000 -0.00002 2.05521 A83 2.14904 0.00002 0.00009 -0.00001 0.00008 2.14911 A84 3.14249 -0.00011 0.00051 -0.00204 -0.00153 3.14096 A85 3.14115 0.00008 0.00028 0.00281 0.00310 3.14424 D1 -0.00111 0.00004 0.00097 -0.00019 0.00077 -0.00034 D2 3.11849 0.00004 0.00131 0.00030 0.00161 3.12010 D3 0.00815 -0.00005 -0.00080 -0.00006 -0.00086 0.00729 D4 -3.11184 -0.00002 -0.00018 0.00004 -0.00014 -3.11198 D5 1.22381 0.00001 0.00249 -0.00000 0.00249 1.22630 D6 -0.89680 -0.00000 0.00231 0.00018 0.00249 -0.89431 D7 -2.99455 -0.00002 0.00259 -0.00011 0.00248 -2.99207 D8 0.00657 -0.00001 -0.00048 0.00025 -0.00024 0.00633 D9 3.08503 -0.00002 0.00074 -0.00021 0.00053 3.08556 D10 -0.00787 0.00001 0.00041 -0.00023 0.00018 -0.00769 D11 3.14137 0.00001 -0.00009 0.00018 0.00009 3.14146 D12 -3.07951 0.00001 -0.00097 0.00031 -0.00067 -3.08017 D13 0.06974 0.00002 -0.00148 0.00071 -0.00076 0.06897 D14 -1.57449 -0.00000 -0.00097 0.00036 -0.00060 -1.57510 D15 2.57109 -0.00001 -0.00098 0.00010 -0.00088 2.57021 D16 0.51792 -0.00001 -0.00093 0.00012 -0.00081 0.51712 D17 1.49027 -0.00001 0.00051 -0.00017 0.00034 1.49060 D18 -0.64734 -0.00001 0.00049 -0.00044 0.00006 -0.64728 D19 -2.70050 -0.00001 0.00054 -0.00041 0.00013 -2.70037 D20 -0.00338 0.00001 0.00042 -0.00020 0.00022 -0.00316 D21 3.13160 0.00000 -0.00002 0.00015 0.00013 3.13173 D22 -0.00112 -0.00001 -0.00019 0.00007 -0.00012 -0.00124 D23 -3.13599 -0.00000 0.00026 -0.00028 -0.00003 -3.13601 D24 0.00533 0.00000 -0.00013 0.00009 -0.00004 0.00528 D25 3.13888 -0.00000 0.00039 -0.00033 0.00006 3.13894 D26 -0.00626 -0.00003 -0.00085 0.00039 -0.00045 -0.00672 D27 -3.12552 -0.00002 -0.00121 -0.00011 -0.00132 -3.12684 D28 0.01293 -0.00001 0.00021 -0.00045 -0.00024 0.01269 D29 3.14112 0.00000 0.00021 -0.00023 -0.00002 3.14110 D30 0.94169 0.00002 0.00211 -0.00012 0.00199 0.94368 D31 3.06959 0.00001 0.00238 -0.00041 0.00197 3.07155 D32 -1.09836 0.00002 0.00198 -0.00008 0.00190 -1.09645 D33 3.06267 0.00001 0.00228 -0.00006 0.00222 3.06488 D34 -1.09262 -0.00001 0.00254 -0.00035 0.00219 -1.09044 D35 1.02262 0.00000 0.00215 -0.00002 0.00213 1.02475 D36 -1.11546 0.00002 0.00182 0.00020 0.00202 -1.11343 D37 1.01244 0.00001 0.00209 -0.00009 0.00200 1.01444 D38 3.12768 0.00002 0.00169 0.00025 0.00194 3.12962 D39 -1.00931 -0.00002 0.00069 0.00017 0.00086 -1.00844 D40 1.11366 0.00001 0.00106 -0.00019 0.00087 1.11453 D41 -3.10462 -0.00002 0.00118 -0.00037 0.00082 -3.10380 D42 -3.12623 -0.00002 0.00047 0.00056 0.00102 -3.12520 D43 -1.00326 0.00001 0.00084 0.00020 0.00103 -1.00223 D44 1.06165 -0.00001 0.00096 0.00002 0.00098 1.06263 D45 1.05308 0.00000 0.00066 0.00037 0.00103 1.05411 D46 -3.10714 0.00003 0.00103 0.00001 0.00104 -3.10610 D47 -1.04223 0.00001 0.00115 -0.00016 0.00098 -1.04124 D48 -0.02280 0.00001 0.00101 0.00005 0.00106 -0.02175 D49 -3.13186 0.00001 0.00045 0.00023 0.00068 -3.13118 D50 2.04661 -0.00001 0.00115 -0.00023 0.00092 2.04754 D51 -1.06244 -0.00001 0.00060 -0.00005 0.00054 -1.06190 D52 -2.12473 0.00001 0.00097 -0.00000 0.00097 -2.12377 D53 1.04940 0.00001 0.00041 0.00018 0.00059 1.04998 D54 1.01022 -0.00002 -0.00021 0.00048 0.00027 1.01049 D55 3.10429 -0.00002 -0.00033 0.00054 0.00021 3.10450 D56 -1.08461 -0.00004 -0.00012 0.00028 0.00017 -1.08445 D57 -1.12356 0.00003 -0.00063 0.00140 0.00077 -1.12279 D58 0.97051 0.00004 -0.00075 0.00146 0.00071 0.97122 D59 3.06479 0.00002 -0.00054 0.00120 0.00066 3.06545 D60 3.09150 0.00001 -0.00077 0.00123 0.00046 3.09197 D61 -1.09761 0.00001 -0.00089 0.00129 0.00041 -1.09721 D62 0.99667 -0.00000 -0.00067 0.00103 0.00036 0.99702 D63 2.36328 -0.00001 -0.00514 -0.00047 -0.00561 2.35768 D64 -0.80249 -0.00002 -0.00475 0.00008 -0.00467 -0.80717 D65 -1.78054 -0.00001 -0.00509 -0.00079 -0.00588 -1.78642 D66 1.33687 -0.00002 -0.00470 -0.00024 -0.00495 1.33192 D67 0.30025 -0.00001 -0.00508 -0.00057 -0.00564 0.29460 D68 -2.86553 -0.00002 -0.00469 -0.00002 -0.00471 -2.87024 D69 -0.01352 0.00004 0.00052 0.00029 0.00081 -0.01271 D70 -3.14064 0.00003 0.00052 0.00006 0.00058 -3.14006 D71 3.10431 0.00001 -0.00017 0.00018 0.00002 3.10432 D72 -0.02281 -0.00001 -0.00017 -0.00005 -0.00022 -0.02303 D73 2.85668 -0.00000 0.00076 0.00010 0.00086 2.85754 D74 -0.28634 -0.00000 0.00070 0.00021 0.00091 -0.28542 D75 -0.30007 0.00001 0.00077 0.00034 0.00111 -0.29896 D76 2.84010 0.00001 0.00070 0.00046 0.00116 2.84126 D77 3.12839 0.00000 -0.00013 0.00014 0.00001 3.12840 D78 -0.03221 0.00001 0.00000 0.00018 0.00018 -0.03203 D79 -0.01179 -0.00000 -0.00006 0.00003 -0.00003 -0.01183 D80 3.11080 0.00000 0.00007 0.00007 0.00014 3.11093 D81 -3.13182 -0.00000 0.00006 -0.00012 -0.00006 -3.13188 D82 0.00208 -0.00000 -0.00001 -0.00006 -0.00007 0.00201 D83 0.00838 -0.00000 -0.00000 -0.00001 -0.00002 0.00836 D84 -3.14091 -0.00000 -0.00008 0.00005 -0.00003 -3.14093 D85 0.00697 0.00000 0.00006 0.00003 0.00009 0.00707 D86 3.13915 0.00000 0.00015 -0.00005 0.00009 3.13924 D87 -3.11581 -0.00000 -0.00007 -0.00000 -0.00008 -3.11588 D88 0.01637 -0.00000 0.00001 -0.00009 -0.00008 0.01629 D89 3.13914 -0.00001 0.00012 -0.00025 -0.00013 3.13902 D90 0.00133 -0.00000 0.00001 -0.00011 -0.00010 0.00123 D91 0.00692 -0.00000 0.00004 -0.00016 -0.00012 0.00679 D92 -3.13090 -0.00000 -0.00007 -0.00003 -0.00010 -3.13100 D93 3.14069 0.00001 -0.00019 0.00026 0.00008 3.14076 D94 0.00249 0.00000 -0.00007 0.00013 0.00006 0.00255 D95 -0.00469 0.00000 -0.00008 0.00013 0.00006 -0.00463 D96 3.14030 0.00000 0.00004 0.00000 0.00004 3.14034 D97 -0.00023 -0.00000 0.00007 -0.00007 0.00001 -0.00022 D98 -3.13408 -0.00000 0.00015 -0.00013 0.00001 -3.13407 D99 3.13795 0.00000 -0.00004 0.00006 0.00002 3.13797 D100 0.00410 0.00000 0.00003 -0.00000 0.00003 0.00413 D101 -3.11034 -0.00000 -0.00027 0.00004 -0.00024 -3.11058 D102 0.02542 0.00000 -0.00030 0.00024 -0.00006 0.02536 D103 0.00022 -0.00000 0.00026 -0.00013 0.00012 0.00034 D104 3.13597 0.00001 0.00024 0.00007 0.00030 3.13628 D105 -0.02018 -0.00000 0.00046 -0.00022 0.00024 -0.01994 D106 3.10864 0.00000 0.00009 0.00007 0.00016 3.10880 D107 -3.13029 -0.00001 -0.00008 -0.00005 -0.00013 -3.13042 D108 -0.00147 0.00000 -0.00045 0.00024 -0.00021 -0.00168 D109 3.14056 0.00000 -0.00016 0.00017 0.00002 3.14058 D110 0.00122 -0.00000 0.00014 -0.00014 0.00001 0.00122 D111 0.00482 -0.00001 -0.00013 -0.00003 -0.00016 0.00466 D112 -3.13452 -0.00001 0.00017 -0.00034 -0.00017 -3.13469 D113 -3.14075 0.00000 -0.00007 -0.00001 -0.00007 -3.14082 D114 0.00013 -0.00000 0.00015 -0.00019 -0.00004 0.00008 D115 -0.00141 0.00000 -0.00037 0.00030 -0.00007 -0.00147 D116 3.13947 0.00000 -0.00015 0.00011 -0.00003 3.13943 D117 0.00016 -0.00000 0.00018 -0.00019 -0.00001 0.00015 D118 3.14060 -0.00000 0.00020 -0.00019 0.00001 3.14062 D119 -3.14070 -0.00000 -0.00004 -0.00000 -0.00005 -3.14074 D120 -0.00026 0.00000 -0.00002 -0.00000 -0.00002 -0.00028 D121 3.13027 0.00001 -0.00013 0.00021 0.00007 3.13034 D122 0.00129 0.00000 0.00023 -0.00008 0.00015 0.00144 D123 -0.01020 0.00001 -0.00016 0.00021 0.00005 -0.01015 D124 -3.13918 -0.00000 0.00021 -0.00008 0.00013 -3.13905 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.021181 0.000006 NO RMS Displacement 0.004421 0.000004 NO Predicted change in Energy=-1.029955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965803 7.936657 6.659784 2 9 0 -2.013859 10.804624 2.892145 3 9 0 2.344006 9.534068 -0.062307 4 8 0 1.106510 8.408652 4.436060 5 7 0 1.137932 11.164966 5.059420 6 7 0 2.182834 10.893579 5.866690 7 7 0 2.710892 12.545803 4.419310 8 7 0 -0.482510 7.357406 6.490417 9 7 0 3.712638 4.234198 12.044776 10 6 0 3.098985 11.745817 5.447723 11 6 0 1.471680 12.146148 4.201341 12 6 0 -0.084745 10.390766 5.137113 13 6 0 -0.045181 9.171527 4.180488 14 6 0 -1.330644 8.307272 4.364618 15 6 0 -1.305355 7.079498 3.444164 16 6 0 -1.463170 7.858325 5.796750 17 6 0 -2.197031 7.246995 8.031663 18 6 0 -0.876619 7.011119 7.768106 19 6 0 2.939354 4.707319 11.324538 20 6 0 0.107645 6.425927 8.696662 21 6 0 -0.143463 6.374842 10.073992 22 6 0 0.779505 5.809223 10.939303 23 6 0 1.976882 5.292478 10.430196 24 6 0 2.244126 5.346208 9.058024 25 6 0 1.311614 5.910827 8.200558 26 6 0 0.058612 9.665245 2.742242 27 6 0 1.171821 9.354907 1.962261 28 6 0 1.261119 9.846088 0.668750 29 6 0 0.281364 10.645938 0.103077 30 6 0 -0.834150 10.961714 0.872303 31 6 0 -0.923179 10.469486 2.163459 32 1 0 4.077904 11.796456 5.902710 33 1 0 0.788102 12.530729 3.456684 34 1 0 0.979886 7.979763 5.301558 35 1 0 -2.195759 8.928497 4.118728 36 1 0 -2.754228 7.037923 8.932717 37 1 0 -1.058341 6.794982 10.477854 38 1 0 0.584139 5.772696 12.004973 39 1 0 3.174317 4.944821 8.671955 40 1 0 1.507922 5.950018 7.135387 41 1 0 1.962708 8.738101 2.368938 42 1 0 0.394108 11.009074 -0.911287 43 1 0 -1.633842 11.583386 0.487285 44 1 0 -0.931456 11.037919 4.902239 45 1 0 -0.171366 10.049735 6.170330 46 1 0 -0.415956 6.480401 3.650267 47 1 0 -2.191969 6.463842 3.609800 48 1 0 -1.287335 7.387043 2.396199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829756 0.000000 3 F 8.713915 5.416095 0.000000 4 O 4.663847 4.226234 4.799298 0.000000 5 N 5.461116 3.841968 5.508768 2.826098 0.000000 6 N 5.990063 5.144712 6.085001 3.062684 1.348019 7 N 7.647799 5.261864 5.412027 4.437380 2.188757 8 N 2.555575 5.213051 7.460914 2.801872 4.378481 9 N 9.343870 12.638588 13.286957 9.061486 10.171521 10 C 7.263639 5.792927 5.985170 4.016228 2.081802 11 C 6.592041 3.957608 5.075688 3.762620 1.345513 12 C 4.079421 2.988752 5.802303 2.416472 1.449262 13 C 4.025152 2.864005 4.882720 1.404880 2.479128 14 C 2.842339 2.978545 5.882665 2.440308 3.839666 15 C 3.719143 3.831875 5.624774 2.927046 5.026902 16 C 1.734610 4.173807 7.185489 2.959323 4.271213 17 C 1.717177 6.253393 9.558455 5.019083 5.941944 18 C 2.539624 6.281639 8.834764 4.121702 5.352554 19 C 8.188982 11.524613 12.381930 8.031831 9.175948 20 C 3.984628 7.574047 9.559361 4.804338 6.062137 21 C 4.696987 8.642932 10.904713 6.122507 7.052176 22 C 6.071868 9.874901 11.719964 7.011143 7.961499 23 C 6.755578 10.155392 11.323360 6.811590 8.002199 24 C 6.293277 9.270534 10.036363 5.659972 7.146358 25 C 4.977376 7.949042 9.081224 4.522460 6.123960 26 C 5.242352 2.369767 3.620182 2.355023 2.963682 27 C 6.418575 3.621453 2.346271 2.649405 3.587458 28 C 7.576628 4.072807 1.343296 4.035189 4.586131 29 C 7.802225 3.615541 2.349063 4.945812 5.056525 30 C 6.869487 2.344387 3.607263 4.794231 4.632750 31 C 5.550178 1.353840 4.062455 3.678503 3.621941 32 H 8.067530 6.867082 6.611069 4.738931 3.123037 33 H 6.742192 3.339031 4.876895 4.248774 2.134585 34 H 4.173141 4.769447 5.748716 0.974200 3.198300 35 H 2.834376 2.248876 6.201390 3.357964 4.123128 36 H 2.453306 7.157143 10.636408 6.083101 6.869048 37 H 4.418087 8.633263 11.409362 6.617687 7.299301 38 H 6.771695 10.729097 12.761829 8.031785 8.810446 39 H 7.120463 9.729371 9.901410 5.849509 7.475792 40 H 4.918043 7.346784 8.084011 3.673197 5.625140 41 H 6.583608 4.511912 2.586485 2.261549 3.715995 42 H 8.834583 4.506239 2.588148 5.988641 6.018880 43 H 7.291948 2.556215 4.508329 5.760320 5.363043 44 H 4.104310 2.294886 6.134894 3.359117 2.079233 45 H 3.537448 3.835510 6.740829 2.708101 2.047467 46 H 4.204712 4.671932 5.543057 2.579443 5.132780 47 H 3.474250 4.403310 6.594371 3.917264 5.940556 48 H 4.614921 3.528974 4.882684 3.306844 5.219901 6 7 8 9 10 6 N 0.000000 7 N 2.259115 0.000000 8 N 4.471869 6.434809 0.000000 9 N 9.211754 11.324046 7.629194 0.000000 10 C 1.319536 1.359496 5.759555 10.016092 0.000000 11 C 2.201829 1.320183 5.656038 11.363992 2.088506 12 C 2.434547 3.602085 3.345283 10.001963 3.474016 13 C 3.282193 4.363338 2.969523 10.017258 4.256599 14 C 4.614080 5.856804 2.478022 10.050345 5.711246 15 C 5.708178 6.852856 3.167643 10.355989 6.722127 16 C 4.744576 6.425931 1.301456 8.886006 6.003971 17 C 6.096548 8.075529 2.308075 7.752819 7.413766 18 C 5.296143 7.397121 1.381204 6.860210 6.603557 19 C 8.284337 10.448742 6.488516 1.157823 9.170762 20 C 5.681115 7.907308 2.466466 5.386048 6.914112 21 C 6.597881 8.843276 3.731273 4.830720 7.795076 22 C 7.317883 9.571942 4.876693 3.507997 8.413119 23 C 7.227748 9.448823 5.082755 2.596088 8.229808 24 C 6.400133 8.577279 4.251126 3.509100 7.397300 25 C 5.570797 7.763937 2.869853 4.832599 6.694766 26 C 3.972820 4.259667 4.434834 11.374767 4.570807 27 C 4.316737 4.311339 5.218335 11.590277 4.645305 28 C 5.381949 4.843243 6.567007 12.919645 5.461255 29 C 6.074220 5.304900 7.224684 13.981710 6.141170 30 C 5.835300 5.259080 6.684152 13.811477 6.084311 31 C 4.851915 4.754622 5.348064 12.570204 5.347262 32 H 2.099471 2.151911 6.391240 9.749161 1.080676 33 H 3.230118 2.150348 6.130356 12.293928 3.149684 34 H 3.202621 4.962204 1.984771 8.183409 4.323784 35 H 5.107738 6.103317 3.320912 10.943850 6.143113 36 H 6.974323 8.976365 3.350761 7.704943 8.280673 37 H 6.968970 9.164334 4.067869 5.636940 8.191236 38 H 8.152164 10.389434 5.836041 3.486555 9.219552 39 H 6.651336 8.722079 4.894084 3.488653 7.526944 40 H 5.148193 7.233850 2.521616 5.648620 6.242673 41 H 4.114463 4.388895 4.987183 10.815231 4.451561 42 H 7.010980 6.012012 8.299901 14.992369 6.949544 43 H 6.631805 5.938332 7.431155 14.702755 6.857987 44 H 3.263403 3.971603 4.033613 10.902938 4.128332 45 H 2.519232 4.195694 2.729084 9.133185 3.754205 46 H 5.580536 6.867147 2.973217 9.620733 6.581054 47 H 6.622312 7.853891 3.466794 10.534919 7.698793 48 H 6.031763 6.833125 4.172678 11.315264 6.895688 11 12 13 14 15 11 C 0.000000 12 C 2.525766 0.000000 13 C 3.339112 1.550239 0.000000 14 C 4.755697 2.547540 1.559890 0.000000 15 C 5.827193 3.914135 2.550842 1.534700 0.000000 16 C 5.435448 2.957775 2.519424 1.506691 2.483171 17 C 7.220284 4.766914 4.813090 3.914337 4.676355 18 C 6.678685 4.355594 4.269620 3.670133 4.345684 19 C 10.403373 8.929220 8.937229 8.923734 9.259864 20 C 7.401988 5.331730 5.287486 4.937078 5.478363 21 C 8.390750 6.364265 6.524148 6.143341 6.767656 22 C 9.275551 7.443310 7.593864 7.342987 7.882725 23 C 9.275055 7.632796 7.628540 7.537901 7.922826 24 C 8.391854 6.800349 6.607901 6.601131 6.864294 25 C 7.409357 5.603960 5.351077 5.238216 5.553161 26 C 3.206339 2.506460 1.524166 2.531054 3.006524 27 C 3.590880 3.568144 2.536780 3.623699 3.675585 28 C 4.220641 4.698328 3.807066 4.769133 4.684413 29 C 4.523633 5.053778 4.348080 5.121393 5.138096 30 C 4.219269 4.367630 3.843348 4.414616 4.680609 31 C 3.563637 3.090596 2.554208 3.112282 3.643937 32 H 3.131988 4.459794 5.182291 6.617593 7.567934 33 H 1.081525 2.857472 3.535886 4.811551 5.839404 34 H 4.337176 2.640723 1.930768 2.514690 3.079402 35 H 4.879570 2.762556 2.165147 1.093073 2.160244 36 H 8.144825 5.724884 5.871532 4.950289 5.676723 37 H 8.627317 6.511610 6.806709 6.303398 7.043775 38 H 10.114607 8.303100 8.553985 8.274387 8.863711 39 H 8.645488 7.264634 6.957261 7.081941 7.207919 40 H 6.855797 5.123468 4.639146 4.614245 4.776545 41 H 3.900461 3.819183 2.738830 3.874857 3.819333 42 H 5.347248 6.098749 5.430996 6.173303 6.107347 43 H 4.873929 5.044100 4.688353 5.085132 5.397781 44 H 2.737606 1.091280 2.188567 2.811552 4.234959 45 H 3.312320 1.091487 2.178680 2.764181 4.188104 46 H 5.997294 4.196590 2.767809 2.164349 1.091982 47 H 6.786814 4.711030 3.502276 2.170222 1.092041 48 H 5.789627 4.240422 2.812653 2.173332 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.430455 0.000000 18 C 2.224420 1.366963 0.000000 19 C 7.737409 6.608739 5.702399 0.000000 20 C 3.595652 2.535332 1.474260 4.228229 0.000000 21 C 4.715628 3.024715 2.501895 3.721325 1.400965 22 C 5.972793 4.402422 3.774095 2.455106 2.420982 23 C 6.315564 5.195638 4.264144 1.438266 2.789963 24 C 5.539917 4.938652 3.764952 2.455323 2.420935 25 C 4.155775 3.758253 2.487172 3.722529 1.400354 26 C 3.861451 6.238096 5.760065 10.321604 6.778695 27 C 4.887356 7.254661 6.587662 10.600778 7.420482 28 C 6.137535 8.539706 7.937747 11.948608 8.802010 29 C 6.575112 8.975396 8.561863 12.971249 9.575405 30 C 5.854645 8.180038 7.947396 12.751706 9.092906 31 C 4.506723 6.814907 6.585934 11.491174 7.752142 32 H 6.798795 8.037714 7.136277 8.997132 7.239593 33 H 5.689947 7.599954 7.199010 11.302069 8.073971 34 H 2.495693 4.252438 3.235543 7.129144 3.834311 35 H 2.120782 4.258934 4.328329 9.803644 5.703158 36 H 3.489152 1.079851 2.209628 6.600712 2.936082 37 H 4.817398 2.735833 2.724422 4.588766 2.160641 38 H 6.861731 5.069088 4.649575 2.673024 3.405683 39 H 6.185595 5.878891 4.636444 2.673540 3.405696 40 H 3.776370 4.026430 2.685574 4.598075 2.150546 41 H 4.925499 7.182846 6.339972 9.869337 6.987667 42 H 7.640318 10.042091 9.640033 13.996635 10.648942 43 H 6.488114 8.720040 8.630722 13.624994 9.850179 44 H 3.345548 5.076030 4.942805 9.813541 6.062000 45 H 2.571108 3.927242 3.504775 8.048841 4.426306 46 H 2.757303 4.791297 4.177376 8.561330 5.073779 47 H 2.694157 4.490682 4.395585 9.430431 5.582637 48 H 3.437553 5.710133 5.400685 10.235286 6.524229 21 22 23 24 25 21 C 0.000000 22 C 1.385841 0.000000 23 C 2.407127 1.399975 0.000000 24 C 2.791212 2.428726 1.398986 0.000000 25 C 2.417089 2.791808 2.407535 1.386946 0.000000 26 C 8.038791 9.087376 9.050166 7.957365 6.742320 27 C 8.741336 9.659869 9.426419 8.220058 7.127242 28 C 10.123289 11.045926 10.795069 9.570535 8.498056 29 C 10.855501 11.877110 11.755157 10.589176 9.436731 30 C 10.304733 11.423508 11.462786 10.393061 9.155276 31 C 8.941510 10.081300 10.175986 9.155043 7.888106 32 H 8.038248 8.490799 8.198424 7.411103 6.897325 33 H 9.085787 10.058245 10.121035 9.225636 8.160975 34 H 5.158858 6.044465 5.875239 4.758671 3.576973 35 H 6.796930 8.068600 8.394415 7.545994 6.170036 36 H 2.925454 4.245393 5.260459 5.278366 4.282228 37 H 1.084722 2.135961 3.387089 3.875713 3.403601 38 H 2.149574 1.084046 2.156448 3.409100 3.875807 39 H 3.875350 3.409279 2.155488 1.084166 2.150591 40 H 3.397492 3.875589 3.392352 2.145487 1.083818 41 H 8.329994 9.133972 8.766778 7.505198 6.513461 42 H 11.934883 12.946947 12.798979 11.613689 10.481395 43 H 11.011590 12.182359 12.307491 11.287098 10.017395 44 H 7.008014 8.167790 8.486863 7.729841 6.495948 45 H 5.361361 6.452069 6.737427 6.024661 4.842687 46 H 6.430369 7.416849 7.287268 6.132395 4.900415 47 H 6.781599 7.935981 8.078937 7.114154 5.801377 48 H 7.828251 8.930060 8.921179 7.811283 6.528732 26 27 28 29 30 26 C 0.000000 27 C 1.394243 0.000000 28 C 2.403766 1.386507 0.000000 29 C 2.824282 2.432332 1.385520 0.000000 30 C 2.444285 2.791730 2.382479 1.391329 0.000000 31 C 1.394886 2.381553 2.719180 2.393165 1.384666 32 H 5.539434 5.471163 6.255602 7.026604 7.080260 33 H 3.041970 3.530777 3.899182 3.880194 3.431113 34 H 3.199952 3.616458 5.002516 5.883930 5.639243 35 H 2.742208 4.021539 4.969338 5.021075 4.065369 36 H 7.289505 8.328838 9.607390 10.009752 9.168048 37 H 8.326206 9.167452 10.531271 11.147228 10.472752 38 H 10.061128 10.678655 12.064857 12.864497 12.364214 39 H 8.194603 8.275194 9.577788 10.691004 10.635101 40 H 5.933223 6.202214 7.553652 8.544559 8.356352 41 H 2.150472 1.082284 2.147209 3.406008 3.873860 42 H 3.907262 3.405639 2.144938 1.083287 2.166115 43 H 3.410058 3.874715 3.381114 2.166666 1.083615 44 H 2.744095 3.987452 4.914292 4.965535 4.031830 45 H 3.457241 4.471553 5.688662 6.113263 5.416648 46 H 3.345588 3.692315 4.798945 5.515479 5.289058 47 H 4.008336 4.731567 5.658019 5.992029 5.437684 48 H 2.668618 3.179346 3.940253 4.282478 3.912276 31 32 33 34 35 31 C 0.000000 32 H 6.383861 0.000000 33 H 2.974834 4.164733 0.000000 34 H 4.434866 4.952398 4.914431 0.000000 35 H 2.795922 7.125071 4.724172 3.519078 0.000000 36 H 7.807126 8.860170 8.526779 5.293013 5.201985 37 H 9.091172 8.504570 9.252296 5.687892 6.803242 38 H 11.008507 9.259033 10.898892 7.068489 8.937549 39 H 9.469525 7.445138 9.509946 5.038449 8.089454 40 H 7.145341 6.504240 7.573424 2.785967 5.629283 41 H 3.371685 5.129828 4.116664 3.184536 4.515624 42 H 3.388283 7.785942 4.642180 6.936807 6.028039 43 H 2.134333 7.873772 3.947227 6.557049 4.533383 44 H 2.797159 5.164302 2.697219 3.628361 2.581087 45 H 4.098344 4.602060 3.799972 2.522881 3.092638 46 H 4.287268 7.316333 6.172010 2.631202 3.062733 47 H 4.443749 8.544327 6.761020 3.901375 2.516654 48 H 3.112592 7.779739 5.647085 3.732656 2.483631 36 37 38 39 40 36 H 0.000000 37 H 2.307055 0.000000 38 H 4.710016 2.464731 0.000000 39 H 6.292593 4.959814 4.301559 0.000000 40 H 4.751827 4.297878 4.959606 2.479583 0.000000 41 H 8.259738 8.868876 10.175816 7.455533 5.540691 42 H 11.071877 12.230319 13.938634 11.676610 9.569931 43 H 9.656180 11.093759 13.089717 11.583512 9.262978 44 H 5.963826 7.007575 8.970420 8.257964 6.068299 45 H 4.834559 5.471280 7.273713 6.596352 4.534205 46 H 5.803674 6.864952 8.444060 6.361243 4.016052 47 H 5.383229 6.968855 8.869238 7.531923 5.136436 48 H 6.708184 8.106549 9.921546 8.078113 5.686687 41 42 43 44 45 41 H 0.000000 42 H 4.286922 0.000000 43 H 4.956959 2.529509 0.000000 44 H 4.481401 5.962804 4.503631 0.000000 45 H 4.552498 7.168639 6.065305 1.778286 0.000000 46 H 3.520945 6.478646 6.126022 4.754382 4.376150 47 H 4.896257 6.912825 6.022568 4.917466 4.847451 48 H 3.519784 5.185153 4.623127 4.442497 4.751777 46 47 48 46 H 0.000000 47 H 1.776551 0.000000 48 H 1.775947 1.772989 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359240 0.0722847 0.0650492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8007993805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.004792 0.001834 -0.001510 Rot= 1.000000 -0.000049 -0.000037 0.000120 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2794 408. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088312 A.U. after 8 cycles NFock= 8 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 -0.000004101 0.000007736 -0.000013722 2 9 0.000031813 -0.000032642 -0.000019858 3 9 0.000073353 -0.000019868 -0.000040955 4 8 0.000029789 -0.000053874 0.000028273 5 7 0.000023146 0.000138357 -0.000038549 6 7 0.000003645 -0.000021474 0.000043587 7 7 0.000069737 0.000057777 -0.000033901 8 7 0.000014170 -0.000023593 0.000000557 9 7 0.000064561 0.000049971 0.000023668 10 6 -0.000060931 -0.000038772 0.000007017 11 6 -0.000016927 -0.000078530 0.000011768 12 6 -0.000050592 -0.000103588 -0.000011609 13 6 -0.000049062 0.000138554 -0.000067862 14 6 -0.000067037 -0.000067196 -0.000034313 15 6 0.000064600 0.000016848 0.000010081 16 6 0.000000056 0.000039911 -0.000003067 17 6 0.000003156 0.000012014 -0.000031745 18 6 0.000014143 -0.000009406 0.000008058 19 6 -0.000092885 -0.000107925 -0.000018635 20 6 0.000011420 -0.000009533 0.000007810 21 6 -0.000017644 0.000005971 -0.000044674 22 6 0.000068549 -0.000030866 0.000033873 23 6 -0.000008466 0.000076154 -0.000011575 24 6 0.000052063 -0.000022755 0.000036015 25 6 -0.000045631 0.000017970 0.000000720 26 6 -0.000023505 -0.000003917 0.000045198 27 6 0.000014548 0.000016159 -0.000035096 28 6 -0.000078634 0.000021163 0.000096672 29 6 -0.000005873 -0.000009787 -0.000006062 30 6 0.000002946 0.000006435 -0.000027659 31 6 -0.000023353 0.000003738 0.000072455 32 1 -0.000004298 0.000007660 -0.000004171 33 1 -0.000012302 0.000010666 0.000021635 34 1 0.000028321 -0.000000860 0.000019049 35 1 -0.000011863 -0.000017714 0.000000992 36 1 0.000005768 0.000000627 -0.000005976 37 1 0.000003354 -0.000010699 -0.000006759 38 1 0.000002941 0.000001610 -0.000013124 39 1 -0.000012872 0.000009791 0.000005812 40 1 -0.000010222 0.000004753 0.000002582 41 1 0.000011265 -0.000006045 -0.000010906 42 1 -0.000005584 0.000006124 -0.000000422 43 1 0.000009368 -0.000000357 -0.000004807 44 1 0.000012597 0.000007379 0.000010536 45 1 0.000019330 0.000009759 -0.000004708 46 1 -0.000019126 -0.000012687 -0.000010608 47 1 -0.000014002 0.000003503 0.000000659 48 1 0.000000270 0.000011458 0.000013746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138554 RMS 0.000037344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130152 RMS 0.000019715 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.34D-07 DEPred=-1.03D-06 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 3.5676D-01 4.8951D-02 Trust test= 7.13D-01 RLast= 1.63D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00295 0.00309 0.00765 0.00985 Eigenvalues --- 0.01078 0.01107 0.01254 0.01564 0.01620 Eigenvalues --- 0.01737 0.01794 0.01862 0.02096 0.02100 Eigenvalues --- 0.02129 0.02154 0.02158 0.02185 0.02186 Eigenvalues --- 0.02202 0.02207 0.02209 0.02216 0.02219 Eigenvalues --- 0.02233 0.02243 0.02254 0.02265 0.02268 Eigenvalues --- 0.02364 0.02451 0.02519 0.02544 0.02586 Eigenvalues --- 0.03062 0.04349 0.04541 0.04852 0.05172 Eigenvalues --- 0.05477 0.05606 0.05664 0.05774 0.05860 Eigenvalues --- 0.07020 0.07945 0.08177 0.09453 0.12693 Eigenvalues --- 0.15646 0.15922 0.15981 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16024 0.16105 0.16435 0.17271 Eigenvalues --- 0.18665 0.19147 0.20620 0.22029 0.22201 Eigenvalues --- 0.22525 0.22921 0.23413 0.23562 0.23820 Eigenvalues --- 0.24190 0.24535 0.24645 0.24830 0.24983 Eigenvalues --- 0.25003 0.25006 0.25205 0.25381 0.25938 Eigenvalues --- 0.26554 0.28440 0.29029 0.29544 0.30601 Eigenvalues --- 0.31014 0.33019 0.34286 0.34492 0.34545 Eigenvalues --- 0.34617 0.34692 0.34755 0.35046 0.35365 Eigenvalues --- 0.35406 0.35493 0.35530 0.35547 0.35597 Eigenvalues --- 0.35629 0.35750 0.35800 0.36060 0.36945 Eigenvalues --- 0.37940 0.39439 0.39832 0.41911 0.42547 Eigenvalues --- 0.43174 0.43303 0.45110 0.45790 0.46604 Eigenvalues --- 0.46722 0.46910 0.46994 0.47206 0.47475 Eigenvalues --- 0.47780 0.48120 0.49933 0.50793 0.52699 Eigenvalues --- 0.53057 0.53814 0.54222 0.56700 0.60054 Eigenvalues --- 0.64484 0.66320 1.29542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.20094359D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83386 0.60830 -0.08332 -0.20954 -0.18912 RFO-DIIS coefs: -0.08465 0.05714 0.02988 0.03019 0.00725 Iteration 1 RMS(Cart)= 0.00195569 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27794 -0.00002 0.00011 -0.00013 -0.00002 3.27791 R2 3.24499 -0.00000 -0.00008 0.00006 -0.00002 3.24497 R3 2.55839 -0.00004 -0.00001 -0.00003 -0.00003 2.55835 R4 2.53846 0.00009 -0.00007 0.00009 0.00002 2.53849 R5 2.65484 0.00009 -0.00017 0.00021 0.00004 2.65488 R6 1.84097 0.00001 -0.00010 0.00008 -0.00002 1.84095 R7 2.54739 0.00000 0.00022 -0.00024 -0.00003 2.54736 R8 2.54265 -0.00004 -0.00006 0.00008 0.00002 2.54267 R9 2.73871 0.00005 0.00017 -0.00010 0.00007 2.73878 R10 2.49356 -0.00002 0.00002 -0.00003 -0.00002 2.49355 R11 2.56907 0.00002 0.00003 0.00003 0.00006 2.56913 R12 2.49478 0.00004 0.00025 -0.00024 0.00001 2.49479 R13 2.45939 0.00003 0.00002 0.00002 0.00005 2.45944 R14 2.61010 0.00000 0.00010 -0.00008 0.00001 2.61011 R15 2.18797 0.00004 0.00004 -0.00001 0.00003 2.18800 R16 2.04218 -0.00000 0.00009 -0.00009 -0.00001 2.04218 R17 2.04379 -0.00000 0.00001 -0.00002 -0.00001 2.04378 R18 2.92953 -0.00002 0.00036 -0.00030 0.00006 2.92958 R19 2.06222 -0.00001 -0.00009 0.00004 -0.00005 2.06217 R20 2.06261 -0.00001 -0.00006 0.00003 -0.00002 2.06259 R21 2.94776 0.00003 0.00020 -0.00001 0.00019 2.94796 R22 2.88026 -0.00007 0.00024 -0.00028 -0.00003 2.88022 R23 2.90016 -0.00003 -0.00001 -0.00004 -0.00005 2.90011 R24 2.84723 -0.00003 0.00021 -0.00026 -0.00005 2.84718 R25 2.06561 0.00000 -0.00010 0.00005 -0.00005 2.06556 R26 2.06355 -0.00001 0.00001 -0.00002 -0.00001 2.06353 R27 2.06366 0.00001 -0.00010 0.00007 -0.00002 2.06363 R28 2.06417 -0.00001 0.00007 -0.00007 -0.00000 2.06416 R29 2.58319 0.00001 -0.00000 0.00002 0.00002 2.58321 R30 2.04062 -0.00001 0.00006 -0.00006 0.00000 2.04063 R31 2.78595 0.00002 -0.00004 0.00008 0.00003 2.78598 R32 2.71793 0.00001 -0.00016 0.00010 -0.00006 2.71787 R33 2.64744 -0.00002 0.00019 -0.00014 0.00005 2.64749 R34 2.64628 -0.00003 0.00025 -0.00020 0.00005 2.64633 R35 2.61886 0.00005 -0.00013 0.00014 0.00001 2.61887 R36 2.04983 -0.00001 -0.00001 -0.00001 -0.00002 2.04981 R37 2.64557 -0.00004 0.00025 -0.00021 0.00004 2.64561 R38 2.04855 -0.00001 0.00004 -0.00005 -0.00001 2.04854 R39 2.64370 -0.00002 0.00014 -0.00012 0.00003 2.64373 R40 2.62095 0.00004 -0.00014 0.00015 0.00001 2.62096 R41 2.04878 -0.00002 0.00007 -0.00007 -0.00000 2.04877 R42 2.04812 -0.00000 -0.00000 -0.00001 -0.00001 2.04810 R43 2.63474 0.00002 0.00004 -0.00002 0.00002 2.63476 R44 2.63595 -0.00003 0.00000 -0.00004 -0.00003 2.63592 R45 2.62012 -0.00004 0.00010 -0.00011 -0.00001 2.62011 R46 2.04522 0.00001 -0.00001 0.00003 0.00002 2.04524 R47 2.61825 0.00000 0.00008 -0.00004 0.00004 2.61829 R48 2.62923 -0.00001 -0.00005 0.00002 -0.00003 2.62920 R49 2.04712 0.00000 0.00003 -0.00001 0.00002 2.04713 R50 2.61664 0.00003 -0.00001 0.00004 0.00002 2.61666 R51 2.04774 -0.00001 0.00000 -0.00001 -0.00001 2.04773 A1 1.56233 -0.00002 0.00021 -0.00023 -0.00001 1.56231 A2 1.86934 0.00004 -0.00063 0.00079 0.00017 1.86951 A3 1.91394 0.00002 -0.00046 0.00050 0.00004 1.91398 A4 2.11099 -0.00006 0.00032 -0.00045 -0.00013 2.11086 A5 2.25623 0.00004 0.00017 -0.00008 0.00009 2.25631 A6 1.79057 -0.00002 0.00092 -0.00097 -0.00005 1.79052 A7 1.78720 -0.00005 0.00071 -0.00077 -0.00006 1.78714 A8 1.95470 -0.00001 -0.00009 0.00002 -0.00007 1.95463 A9 2.00649 0.00004 -0.00102 0.00108 0.00006 2.00655 A10 2.12411 -0.00001 0.00050 -0.00054 -0.00003 2.12408 A11 2.15257 -0.00003 0.00052 -0.00054 -0.00003 2.15254 A12 1.92655 0.00001 -0.00015 0.00015 0.00000 1.92655 A13 2.14317 -0.00001 -0.00016 0.00007 -0.00009 2.14308 A14 2.21344 0.00000 0.00031 -0.00023 0.00008 2.21352 A15 1.94500 -0.00002 -0.00001 -0.00012 -0.00013 1.94487 A16 1.90313 -0.00000 0.00033 -0.00024 0.00009 1.90322 A17 1.85939 -0.00001 0.00014 -0.00016 -0.00002 1.85937 A18 1.93199 0.00002 0.00005 0.00011 0.00016 1.93215 A19 1.91817 0.00001 -0.00016 0.00014 -0.00002 1.91815 A20 1.90440 -0.00000 -0.00035 0.00027 -0.00007 1.90433 A21 1.91319 -0.00002 0.00011 -0.00019 -0.00008 1.91310 A22 1.93181 -0.00001 -0.00005 0.00003 -0.00001 1.93180 A23 1.86684 0.00002 0.00003 0.00004 0.00007 1.86690 A24 1.91971 0.00003 0.00005 0.00005 0.00010 1.91981 A25 1.90633 -0.00001 0.00007 -0.00010 -0.00003 1.90630 A26 1.92514 -0.00001 -0.00021 0.00016 -0.00005 1.92510 A27 1.93785 0.00001 -0.00026 0.00021 -0.00005 1.93780 A28 1.92812 -0.00004 0.00016 -0.00042 -0.00025 1.92787 A29 1.88681 0.00001 -0.00005 0.00017 0.00011 1.88692 A30 1.91044 0.00003 0.00037 -0.00014 0.00023 1.91068 A31 1.91006 -0.00001 -0.00021 0.00016 -0.00005 1.91001 A32 1.88973 0.00000 -0.00003 0.00003 -0.00000 1.88973 A33 1.91679 0.00004 -0.00011 0.00025 0.00014 1.91693 A34 1.92482 -0.00002 -0.00004 -0.00006 -0.00010 1.92471 A35 1.92884 -0.00003 0.00008 -0.00016 -0.00008 1.92876 A36 1.90005 -0.00001 0.00002 -0.00003 -0.00000 1.90005 A37 1.89876 0.00000 0.00004 0.00001 0.00005 1.89881 A38 1.89404 0.00001 0.00002 -0.00002 -0.00001 1.89403 A39 1.98771 0.00002 -0.00014 0.00018 0.00005 1.98776 A40 2.13608 -0.00002 0.00017 -0.00006 0.00011 2.13619 A41 2.15919 0.00000 -0.00002 -0.00013 -0.00015 2.15904 A42 1.92593 0.00003 -0.00026 0.00027 0.00001 1.92594 A43 2.10992 -0.00001 0.00013 -0.00014 -0.00001 2.10991 A44 2.24708 -0.00002 0.00013 -0.00014 -0.00001 2.24707 A45 1.99403 -0.00002 0.00026 -0.00024 0.00002 1.99406 A46 2.08479 0.00001 -0.00013 0.00012 -0.00001 2.08478 A47 2.20428 0.00001 -0.00014 0.00012 -0.00001 2.20426 A48 2.11067 0.00002 -0.00007 0.00010 0.00003 2.11070 A49 2.09079 -0.00000 -0.00010 0.00005 -0.00004 2.09075 A50 2.08172 -0.00002 0.00017 -0.00015 0.00002 2.08174 A51 2.10525 0.00001 -0.00011 0.00010 -0.00002 2.10523 A52 2.09796 -0.00001 0.00016 -0.00013 0.00003 2.09800 A53 2.07982 -0.00000 -0.00005 0.00003 -0.00002 2.07981 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-0.00003 0.00037 0.00034 -3.12486 D43 -1.00223 0.00001 0.00038 0.00005 0.00043 -1.00179 D44 1.06263 -0.00000 0.00041 -0.00005 0.00036 1.06299 D45 1.05411 -0.00001 -0.00002 0.00036 0.00034 1.05445 D46 -3.10610 0.00001 0.00039 0.00004 0.00043 -3.10567 D47 -1.04124 -0.00000 0.00042 -0.00007 0.00036 -1.04089 D48 -0.02175 -0.00000 0.00002 -0.00019 -0.00017 -0.02192 D49 -3.13118 -0.00001 -0.00057 0.00025 -0.00032 -3.13150 D50 2.04754 -0.00002 0.00020 -0.00045 -0.00025 2.04729 D51 -1.06190 -0.00002 -0.00038 -0.00001 -0.00040 -1.06229 D52 -2.12377 0.00000 0.00018 -0.00035 -0.00017 -2.12394 D53 1.04998 -0.00000 -0.00041 0.00009 -0.00032 1.04966 D54 1.01049 -0.00001 0.00043 0.00022 0.00065 1.01115 D55 3.10450 0.00000 0.00036 0.00032 0.00067 3.10518 D56 -1.08445 -0.00001 0.00040 0.00015 0.00055 -1.08390 D57 -1.12279 0.00002 0.00014 0.00071 0.00084 -1.12194 D58 0.97122 0.00002 0.00007 0.00080 0.00086 0.97208 D59 3.06545 0.00001 0.00011 0.00063 0.00074 3.06619 D60 3.09197 0.00000 0.00007 0.00066 0.00073 3.09270 D61 -1.09721 0.00001 0.00000 0.00075 0.00075 -1.09646 D62 0.99702 -0.00000 0.00004 0.00059 0.00063 0.99765 D63 2.35768 -0.00001 -0.00282 0.00014 -0.00268 2.35499 D64 -0.80717 -0.00002 -0.00201 -0.00034 -0.00235 -0.80952 D65 -1.78642 -0.00001 -0.00278 0.00003 -0.00275 -1.78917 D66 1.33192 -0.00001 -0.00197 -0.00045 -0.00242 1.32950 D67 0.29460 -0.00001 -0.00283 0.00016 -0.00268 0.29193 D68 -2.87024 -0.00001 -0.00202 -0.00032 -0.00235 -2.87258 D69 -0.01271 0.00000 -0.00027 0.00059 0.00033 -0.01238 D70 -3.14006 0.00000 0.00001 0.00025 0.00026 -3.13980 D71 3.10432 0.00000 -0.00024 0.00026 0.00002 3.10434 D72 -0.02303 0.00000 0.00003 -0.00008 -0.00005 -0.02308 D73 2.85754 0.00000 0.00043 0.00000 0.00043 2.85798 D74 -0.28542 0.00000 0.00037 0.00009 0.00046 -0.28496 D75 -0.29896 0.00000 0.00015 0.00036 0.00050 -0.29845 D76 2.84126 0.00000 0.00009 0.00045 0.00053 2.84179 D77 3.12840 0.00000 -0.00012 0.00017 0.00006 3.12846 D78 -0.03203 0.00000 0.00007 0.00006 0.00014 -0.03189 D79 -0.01183 0.00000 -0.00006 0.00009 0.00003 -0.01180 D80 3.11093 0.00000 0.00013 -0.00002 0.00011 3.11104 D81 -3.13188 -0.00000 0.00005 -0.00012 -0.00007 -3.13195 D82 0.00201 -0.00000 -0.00003 -0.00003 -0.00005 0.00196 D83 0.00836 -0.00000 -0.00001 -0.00003 -0.00004 0.00832 D84 -3.14093 -0.00000 -0.00009 0.00006 -0.00003 -3.14096 D85 0.00707 -0.00000 0.00006 -0.00007 -0.00001 0.00706 D86 3.13924 -0.00000 0.00016 -0.00012 0.00003 3.13927 D87 -3.11588 -0.00000 -0.00013 0.00004 -0.00009 -3.11597 D88 0.01629 -0.00000 -0.00003 -0.00001 -0.00005 0.01624 D89 3.13902 0.00001 0.00012 -0.00005 0.00007 3.13908 D90 0.00123 0.00000 -0.00000 0.00001 0.00000 0.00123 D91 0.00679 0.00000 0.00002 -0.00000 0.00002 0.00681 D92 -3.13100 0.00000 -0.00010 0.00006 -0.00004 -3.13104 D93 3.14076 -0.00000 -0.00018 0.00010 -0.00007 3.14069 D94 0.00255 -0.00000 -0.00005 -0.00000 -0.00005 0.00251 D95 -0.00463 -0.00000 -0.00006 0.00005 -0.00001 -0.00465 D96 3.14034 -0.00000 0.00007 -0.00006 0.00001 3.14035 D97 -0.00022 0.00000 0.00007 -0.00003 0.00003 -0.00019 D98 -3.13407 0.00000 0.00014 -0.00012 0.00002 -3.13405 D99 3.13797 0.00000 -0.00007 0.00007 0.00000 3.13797 D100 0.00413 -0.00000 0.00001 -0.00002 -0.00001 0.00412 D101 -3.11058 0.00000 -0.00013 0.00007 -0.00006 -3.11064 D102 0.02536 0.00000 -0.00014 0.00016 0.00002 0.02538 D103 0.00034 0.00000 0.00043 -0.00035 0.00008 0.00042 D104 3.13628 0.00000 0.00042 -0.00026 0.00016 3.13644 D105 -0.01994 -0.00001 0.00042 -0.00045 -0.00003 -0.01997 D106 3.10880 0.00000 -0.00005 0.00012 0.00006 3.10886 D107 -3.13042 -0.00001 -0.00016 -0.00002 -0.00018 -3.13059 D108 -0.00168 0.00000 -0.00063 0.00055 -0.00008 -0.00176 D109 3.14058 -0.00000 -0.00021 0.00020 -0.00001 3.14057 D110 0.00122 -0.00000 0.00006 -0.00011 -0.00005 0.00117 D111 0.00466 -0.00000 -0.00020 0.00011 -0.00009 0.00457 D112 -3.13469 -0.00001 0.00007 -0.00021 -0.00013 -3.13483 D113 -3.14082 0.00000 -0.00011 0.00009 -0.00002 -3.14084 D114 0.00008 -0.00000 0.00014 -0.00017 -0.00004 0.00005 D115 -0.00147 0.00000 -0.00038 0.00041 0.00002 -0.00145 D116 3.13943 0.00000 -0.00013 0.00014 0.00001 3.13944 D117 0.00015 -0.00000 0.00020 -0.00022 -0.00002 0.00013 D118 3.14062 -0.00000 0.00020 -0.00020 -0.00001 3.14061 D119 -3.14074 0.00000 -0.00006 0.00005 -0.00001 -3.14075 D120 -0.00028 0.00000 -0.00006 0.00006 0.00001 -0.00027 D121 3.13034 0.00001 -0.00015 0.00030 0.00015 3.13049 D122 0.00144 -0.00000 0.00031 -0.00026 0.00005 0.00150 D123 -0.01015 0.00001 -0.00015 0.00028 0.00013 -0.01002 D124 -3.13905 -0.00000 0.00031 -0.00027 0.00004 -3.13901 Item Value Threshold Converged? Maximum Force 0.000130 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.009939 0.000006 NO RMS Displacement 0.001956 0.000004 NO Predicted change in Energy=-4.547478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964603 7.940135 6.660887 2 9 0 -2.014457 10.802829 2.891601 3 9 0 2.345134 9.535287 -0.061605 4 8 0 1.107184 8.409515 4.436764 5 7 0 1.136942 11.166265 5.058833 6 7 0 2.182111 10.895884 5.866069 7 7 0 2.708938 12.547783 4.417774 8 7 0 -0.482376 7.356469 6.490328 9 7 0 3.712223 4.231537 12.043785 10 6 0 3.097678 11.748427 5.446473 11 6 0 1.469909 12.147294 4.200263 12 6 0 -0.085176 10.391172 5.137128 13 6 0 -0.044849 9.171752 4.180716 14 6 0 -1.329985 8.306783 4.364639 15 6 0 -1.303510 7.078684 3.444698 16 6 0 -1.462649 7.858657 5.796987 17 6 0 -2.196041 7.250504 8.032884 18 6 0 -0.876263 7.011897 7.768556 19 6 0 2.938000 4.703793 11.323961 20 6 0 0.107559 6.425571 8.696895 21 6 0 -0.142891 6.375522 10.074411 22 6 0 0.779691 5.808892 10.939480 23 6 0 1.975993 5.290066 10.429898 24 6 0 2.242612 5.342711 9.057548 25 6 0 1.310469 5.908354 8.200351 26 6 0 0.059003 9.665288 2.742431 27 6 0 1.172620 9.355646 1.962735 28 6 0 1.261834 9.846634 0.669150 29 6 0 0.281532 10.645590 0.103113 30 6 0 -0.834395 10.960645 0.872009 31 6 0 -0.923302 10.468582 2.163251 32 1 0 4.076660 11.799822 5.901233 33 1 0 0.785847 12.531139 3.455677 34 1 0 0.980576 7.980453 5.302168 35 1 0 -2.195396 8.927296 4.118112 36 1 0 -2.752981 7.043183 8.934504 37 1 0 -1.056920 6.797175 10.478585 38 1 0 0.584821 5.773146 12.005263 39 1 0 3.171954 4.939708 8.671124 40 1 0 1.506212 5.946737 7.135054 41 1 0 1.963865 8.739451 2.369667 42 1 0 0.394209 11.008614 -0.911307 43 1 0 -1.634481 11.581601 0.486669 44 1 0 -0.932493 11.037602 4.902562 45 1 0 -0.171120 10.050253 6.170426 46 1 0 -0.414239 6.479758 3.651811 47 1 0 -2.190195 6.462992 3.609745 48 1 0 -1.284614 7.385912 2.396656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827557 0.000000 3 F 8.713765 5.416098 0.000000 4 O 4.663314 4.226124 4.799500 0.000000 5 N 5.458678 3.841913 5.508058 2.826222 0.000000 6 N 5.988059 5.144638 6.084005 3.062746 1.348004 7 N 7.645328 5.261609 5.410390 4.437481 2.188772 8 N 2.555623 5.213013 7.461225 2.802273 4.380173 9 N 9.343945 12.638798 13.286804 9.061374 10.174089 10 C 7.261483 5.792707 5.983580 4.016206 2.081745 11 C 6.589367 3.957397 5.074654 3.762777 1.345521 12 C 4.076828 2.988976 5.802220 2.416443 1.449300 13 C 4.024064 2.863842 4.882772 1.404901 2.479072 14 C 2.842387 2.978017 5.882801 2.440399 3.839827 15 C 3.720913 3.831530 5.625092 2.926902 5.026884 16 C 1.734598 4.172997 7.185638 2.959340 4.271184 17 C 1.717165 6.251782 9.558413 5.018634 5.940281 18 C 2.539630 6.281031 8.834948 4.121679 5.352978 19 C 8.188950 11.525180 12.382485 8.032294 9.179280 20 C 3.984647 7.573954 9.559727 4.804581 6.063770 21 C 4.697044 8.642717 10.904732 6.122326 7.053028 22 C 6.071927 9.874970 11.720089 7.011120 7.963108 23 C 6.755576 10.155795 11.323860 6.812008 8.005127 24 C 6.293305 9.271161 10.037288 5.660930 7.150246 25 C 4.977381 7.949455 9.082130 4.523463 6.127387 26 C 5.241435 2.369702 3.620209 2.355082 2.963208 27 C 6.418170 3.621407 2.346276 2.649578 3.586842 28 C 7.576174 4.072797 1.343309 4.035361 4.585449 29 C 7.801364 3.615516 2.349118 4.945934 5.055887 30 C 6.868215 2.344399 3.607310 4.794317 4.632272 31 C 5.548756 1.353822 4.062474 3.678518 3.621569 32 H 8.065584 6.866847 6.609216 4.738844 3.122976 33 H 6.739181 3.338703 4.876246 4.248950 2.134539 34 H 4.172790 4.769367 5.748877 0.974191 3.198916 35 H 2.834056 2.248264 6.201298 3.358076 4.123398 36 H 2.453292 7.155210 10.636321 6.082550 6.866741 37 H 4.418193 8.632755 11.409067 6.617143 7.299019 38 H 6.771751 10.729063 12.761728 8.031531 8.811553 39 H 7.120460 9.730259 9.902703 5.850867 7.480638 40 H 4.917993 7.347355 8.085381 3.674951 5.629434 41 H 6.583561 4.511872 2.586466 2.261780 3.715487 42 H 8.833759 4.506232 2.588203 5.988782 6.018229 43 H 7.290437 2.556280 4.508363 5.760391 5.362646 44 H 4.100668 2.295589 6.135367 3.359180 2.079311 45 H 3.535066 3.836008 6.740544 2.707705 2.047474 46 H 4.206138 4.671997 5.544353 2.579698 5.133149 47 H 3.477230 4.402363 6.594468 3.917349 5.940578 48 H 4.616621 3.528876 4.882410 3.306131 5.219405 6 7 8 9 10 6 N 0.000000 7 N 2.259176 0.000000 8 N 4.473997 6.436591 0.000000 9 N 9.215148 11.327956 7.628942 0.000000 10 C 1.319527 1.359526 5.761572 10.020271 0.000000 11 C 2.201856 1.320187 5.657545 11.366971 2.088484 12 C 2.434477 3.602154 3.346392 10.003162 3.473960 13 C 3.282132 4.363155 2.970015 10.017443 4.256391 14 C 4.614385 5.856774 2.477921 10.049914 5.711346 15 C 5.708205 6.852566 3.166589 10.354136 6.721909 16 C 4.744870 6.425906 1.301480 8.885820 6.004144 17 C 6.095252 8.073971 2.308107 7.753004 7.412442 18 C 5.297024 7.397800 1.381211 6.860189 6.604468 19 C 8.288663 10.453519 6.488426 1.157840 9.175904 20 C 5.683400 7.909458 2.466482 5.386007 6.916563 21 C 6.599201 8.844619 3.731375 4.830840 7.796615 22 C 7.320094 9.574304 4.876757 3.508174 8.415715 23 C 7.231612 9.452899 5.082697 2.596076 8.234265 24 C 6.405227 8.582426 4.251047 3.508857 7.402985 25 C 5.575310 7.768244 2.869757 4.832404 6.699582 26 C 3.972287 4.258838 4.435140 11.374834 4.569995 27 C 4.315949 4.310131 5.218698 11.590239 4.644101 28 C 5.381059 4.841745 6.567290 12.919599 5.459849 29 C 6.073426 5.303483 7.224845 13.981751 6.139904 30 C 5.834735 5.258009 6.684273 13.811633 6.083380 31 C 4.851499 4.753853 5.348202 12.570354 5.346572 32 H 2.099442 2.151920 6.393374 9.754112 1.080673 33 H 3.230108 2.150392 6.131452 12.296450 3.149678 34 H 3.203343 4.962851 1.985273 8.183255 4.324416 35 H 5.108156 6.103295 3.321046 10.943785 6.143285 36 H 6.972355 8.974076 3.350790 7.705313 8.278641 37 H 6.968934 9.164312 4.068059 5.637117 8.191320 38 H 8.153741 10.391226 5.836123 3.486932 9.221505 39 H 6.657639 8.728584 4.893949 3.488300 7.534092 40 H 5.153758 7.239059 2.521408 5.648366 6.248494 41 H 4.113716 4.387854 4.987642 10.815110 4.450415 42 H 7.010144 6.010500 8.300046 14.992412 6.948196 43 H 6.631329 5.937372 7.431218 14.702980 6.857173 44 H 3.263309 3.971862 4.034147 10.903806 4.128364 45 H 2.519012 4.195734 2.730510 9.134230 3.754057 46 H 5.580872 6.867449 2.971606 9.618078 6.581279 47 H 6.622581 7.853604 3.465935 10.533327 7.698765 48 H 6.031162 6.832151 4.171642 11.313070 6.894737 11 12 13 14 15 11 C 0.000000 12 C 2.525860 0.000000 13 C 3.338970 1.550269 0.000000 14 C 4.755623 2.547737 1.559991 0.000000 15 C 5.826967 3.914235 2.550860 1.534673 0.000000 16 C 5.435239 2.957444 2.519267 1.506664 2.483333 17 C 7.218499 4.764971 4.812278 3.914307 4.677348 18 C 6.679038 4.355426 4.269522 3.670047 4.345428 19 C 10.407116 8.931001 8.937896 8.923530 9.258148 20 C 7.403635 5.332455 5.287779 4.936996 5.477521 21 C 8.391668 6.364396 6.524120 6.143326 6.767168 22 C 9.277327 7.443962 7.594049 7.342937 7.881869 23 C 9.278257 7.634338 7.629126 7.537734 7.921320 24 C 8.395990 6.802591 6.608897 6.600952 6.862410 25 C 7.412860 5.605962 5.352019 5.238048 5.551467 26 C 3.205664 2.506445 1.524148 2.531083 3.006683 27 C 3.590015 3.568071 2.536826 3.623849 3.675866 28 C 4.219607 4.698274 3.807096 4.769203 4.684677 29 C 4.522609 5.053762 4.348054 5.121290 5.138227 30 C 4.218439 4.367707 3.843315 4.414415 4.680643 31 C 3.562997 3.090695 2.554137 3.112054 3.643910 32 H 3.131962 4.459712 5.182062 6.617723 7.567691 33 H 1.081520 2.857519 3.535706 4.811251 5.839075 34 H 4.337765 2.640953 1.930892 2.514785 3.079031 35 H 4.879508 2.763033 2.165302 1.093046 2.160165 36 H 8.142346 5.722437 5.870544 4.950280 5.678045 37 H 8.627048 6.510934 6.806324 6.303476 7.043835 38 H 10.115887 8.303393 8.553978 8.274354 8.863041 39 H 8.650714 7.267495 6.958576 7.081699 7.205590 40 H 6.860118 5.126131 4.640541 4.614003 4.774366 41 H 3.899803 3.819108 2.738926 3.875121 3.819631 42 H 5.346201 6.098738 5.430979 6.173195 6.107486 43 H 4.873195 5.044228 4.688314 5.084860 5.397753 44 H 2.737914 1.091256 2.188691 2.811535 4.235097 45 H 3.312416 1.091475 2.178681 2.764691 4.188331 46 H 5.997647 4.196856 2.768216 2.164425 1.091975 47 H 6.786483 4.711114 3.502271 2.170113 1.092028 48 H 5.788882 4.240333 2.812315 2.173251 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.430422 0.000000 18 C 2.224396 1.366973 0.000000 19 C 7.737333 6.608729 5.702355 0.000000 20 C 3.595657 2.535349 1.474278 4.228167 0.000000 21 C 4.715698 3.024707 2.501954 3.721282 1.400993 22 C 5.972844 4.402445 3.774144 2.455070 2.421001 23 C 6.315519 5.195658 4.264130 1.438236 2.789932 24 C 5.539874 4.938750 3.764979 2.455281 2.420973 25 C 4.155722 3.758327 2.487177 3.722468 1.400379 26 C 3.861301 6.237411 5.759960 10.322195 6.778920 27 C 4.887443 7.254392 6.587764 10.601360 7.420822 28 C 6.137553 8.539401 7.937805 11.949198 8.802312 29 C 6.574904 8.974756 8.561731 12.971862 9.575589 30 C 5.854267 8.179081 7.947121 12.752351 9.093020 31 C 4.506289 6.813846 6.585616 11.491782 7.752233 32 H 6.799088 8.036605 7.137407 9.003119 7.242380 33 H 5.689424 7.597867 7.198998 11.305264 8.075171 34 H 2.495802 4.252121 3.235587 7.129516 3.834577 35 H 2.120738 4.258765 4.328350 9.803775 5.703287 36 H 3.489122 1.079853 2.209634 6.600721 2.936084 37 H 4.817543 2.735791 2.724518 4.588714 2.160676 38 H 6.861791 5.069080 4.649619 2.673040 3.405692 39 H 6.185505 5.878988 4.636449 2.673562 3.405726 40 H 3.776241 4.026485 2.685531 4.598029 2.150548 41 H 4.925780 7.182883 6.340250 9.869896 6.988113 42 H 7.640115 10.041481 9.639910 13.997265 10.649131 43 H 6.487628 8.718894 8.630352 13.625664 9.850236 44 H 3.344660 5.073222 4.942002 9.814897 6.062136 45 H 2.571107 3.925258 3.504690 8.050477 4.427078 46 H 2.757227 4.791938 4.176628 8.558823 5.072285 47 H 2.694667 4.492702 4.395842 9.428801 5.582129 48 H 3.437649 5.711051 5.400365 10.233328 6.523297 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.407126 1.399997 0.000000 24 C 2.791296 2.428812 1.399000 0.000000 25 C 2.417148 2.791854 2.407506 1.386950 0.000000 26 C 8.038734 9.087507 9.050666 7.958236 6.743115 27 C 8.741338 9.660010 9.426940 8.221004 7.128160 28 C 10.123280 11.046062 10.795579 9.571440 8.498905 29 C 10.855432 11.877233 11.755651 10.590008 9.437445 30 C 10.304646 11.423651 11.463289 10.393855 9.155909 31 C 8.941400 10.081424 10.176463 9.155813 7.888726 32 H 8.040091 8.493833 8.203569 7.417570 6.902692 33 H 9.086353 10.059620 10.123702 9.229118 8.163849 34 H 5.158709 6.044445 5.875598 4.759548 3.577972 35 H 6.797193 8.068869 8.394557 7.546072 6.170071 36 H 2.925360 4.245371 5.260496 5.278513 4.282341 37 H 1.084711 2.135947 3.387080 3.875787 3.403658 38 H 2.149561 1.084042 2.156502 3.409189 3.875849 39 H 3.875431 3.409375 2.155542 1.084164 2.150588 40 H 3.397530 3.875628 3.392331 2.145488 1.083810 41 H 8.330045 9.134119 8.767310 7.506217 6.514515 42 H 11.934824 12.947079 12.799483 11.614522 10.482103 43 H 11.011489 12.182514 12.307995 11.287851 10.017951 44 H 7.007602 8.167947 8.487927 7.731558 6.497343 45 H 5.361487 6.452678 6.738885 6.026817 4.844690 46 H 6.429174 7.415231 7.284988 6.129742 4.897993 47 H 6.781667 7.935558 8.077584 7.112199 5.799649 48 H 7.827665 8.929064 8.919479 7.809192 6.526906 26 27 28 29 30 26 C 0.000000 27 C 1.394255 0.000000 28 C 2.403785 1.386503 0.000000 29 C 2.824272 2.432322 1.385540 0.000000 30 C 2.444298 2.791741 2.382509 1.391314 0.000000 31 C 1.394868 2.381538 2.719186 2.393141 1.384679 32 H 5.538577 5.469846 6.254029 7.025200 7.079249 33 H 3.041401 3.530187 3.898443 3.879344 3.430302 34 H 3.200034 3.616607 5.002658 5.884029 5.639324 35 H 2.742160 4.021525 4.969200 5.020749 4.064974 36 H 7.288652 8.328468 9.606984 10.008950 9.166860 37 H 8.325828 9.167132 10.530946 11.146845 10.472359 38 H 10.061079 10.678585 12.064788 12.864442 12.364209 39 H 8.195790 8.276492 9.579043 10.692168 10.636198 40 H 5.934405 6.203614 7.554921 8.545599 8.357239 41 H 2.150494 1.082293 2.147198 3.406006 3.873879 42 H 3.907261 3.405635 2.144951 1.083296 2.166099 43 H 3.410074 3.874721 3.381131 2.166642 1.083610 44 H 2.744535 3.987863 4.914799 4.966109 4.032481 45 H 3.457210 4.471328 5.688484 6.113232 5.416823 46 H 3.346420 3.693484 4.800139 5.516476 5.289818 47 H 4.008219 4.731660 5.657970 5.991663 5.437120 48 H 2.668412 3.179015 3.940029 4.282366 3.912284 31 32 33 34 35 31 C 0.000000 32 H 6.383129 0.000000 33 H 2.974171 4.164735 0.000000 34 H 4.434901 4.952999 4.914895 0.000000 35 H 2.795580 7.125280 4.723802 3.519275 0.000000 36 H 7.805829 8.858350 8.523996 5.292616 5.201771 37 H 9.090757 8.504839 9.251776 5.687427 6.803614 38 H 11.008486 9.261369 10.899830 7.068261 8.937865 39 H 9.470586 7.453319 9.514422 5.039656 8.089452 40 H 7.146219 6.510617 7.577010 2.787788 5.629172 41 H 3.371682 5.128521 4.116314 3.184729 4.515728 42 H 3.388270 7.784417 4.641337 6.936920 6.027685 43 H 2.134365 7.872881 3.946469 6.557120 4.532917 44 H 2.797801 5.164295 2.697558 3.628454 2.581409 45 H 4.098564 4.601858 3.800058 2.522766 3.093657 46 H 4.287852 7.316499 6.172348 2.630831 3.062743 47 H 4.443210 8.544363 6.760397 3.901381 2.516199 48 H 3.112537 7.778684 5.646388 3.731831 2.483707 36 37 38 39 40 36 H 0.000000 37 H 2.306800 0.000000 38 H 4.709933 2.464690 0.000000 39 H 6.292760 4.959886 4.301669 0.000000 40 H 4.751940 4.297916 4.959640 2.479580 0.000000 41 H 8.259724 8.868603 10.175728 7.456936 5.542347 42 H 11.071109 12.229948 13.938588 11.677777 9.570950 43 H 9.654750 11.093362 13.089746 11.584553 9.263729 44 H 5.960379 7.006335 8.970234 8.260318 6.070272 45 H 4.832039 5.470593 7.273954 6.599038 4.536826 46 H 5.804654 6.864301 8.442605 6.358148 4.013132 47 H 5.385760 6.969717 8.869122 7.529316 5.133979 48 H 6.709472 8.106542 9.920742 8.075510 5.684395 41 42 43 44 45 41 H 0.000000 42 H 4.286923 0.000000 43 H 4.956974 2.529473 0.000000 44 H 4.481734 5.963392 4.504313 0.000000 45 H 4.552156 7.168612 6.065604 1.778209 0.000000 46 H 3.522142 6.479674 6.126656 4.754671 4.376181 47 H 4.896557 6.912433 6.021842 4.917341 4.847905 48 H 3.519292 5.185078 4.623231 4.442791 4.751833 46 47 48 46 H 0.000000 47 H 1.776533 0.000000 48 H 1.775973 1.772975 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359665 0.0722667 0.0650505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8053977567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.001630 0.000858 -0.000714 Rot= 1.000000 -0.000023 -0.000015 0.000040 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 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3118 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 854. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088345 A.U. after 8 cycles NFock= 8 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 0.000012054 0.000033593 -0.000008614 2 9 0.000025559 -0.000009737 -0.000014077 3 9 0.000059070 -0.000013453 -0.000036145 4 8 0.000018738 -0.000036939 0.000011172 5 7 -0.000022286 0.000129620 -0.000014007 6 7 0.000024321 -0.000017560 0.000015576 7 7 0.000058277 0.000028727 -0.000010977 8 7 -0.000007855 0.000003009 0.000013407 9 7 -0.000012989 -0.000005621 0.000003845 10 6 -0.000036134 -0.000013071 0.000010889 11 6 -0.000024298 -0.000086946 0.000019354 12 6 -0.000022557 -0.000116353 -0.000033862 13 6 -0.000072792 0.000132977 -0.000056538 14 6 -0.000019659 -0.000052471 -0.000020478 15 6 0.000055073 0.000017255 0.000019736 16 6 0.000004772 -0.000006807 -0.000014434 17 6 -0.000002175 -0.000019451 -0.000034458 18 6 0.000021959 -0.000001078 0.000016491 19 6 0.000049207 0.000005012 0.000007169 20 6 0.000020971 -0.000009414 0.000013081 21 6 -0.000000722 0.000003416 -0.000066096 22 6 0.000071091 -0.000036084 -0.000001308 23 6 -0.000063544 0.000018325 -0.000001301 24 6 0.000024480 -0.000020065 0.000046592 25 6 -0.000059942 0.000031169 0.000013682 26 6 -0.000014347 -0.000024415 0.000028207 27 6 0.000020475 0.000008631 -0.000024191 28 6 -0.000086929 0.000022947 0.000094827 29 6 0.000020175 -0.000010564 -0.000021026 30 6 0.000004433 -0.000000677 -0.000013184 31 6 -0.000029259 0.000005148 0.000063009 32 1 -0.000001578 0.000010235 -0.000003611 33 1 -0.000005786 0.000014319 0.000012236 34 1 0.000015737 -0.000004158 0.000012448 35 1 -0.000009277 -0.000004558 0.000000333 36 1 0.000006117 -0.000001058 -0.000008246 37 1 -0.000001999 -0.000004271 -0.000007005 38 1 0.000007471 -0.000003017 -0.000010997 39 1 -0.000012213 0.000006461 0.000011293 40 1 -0.000010434 0.000007311 -0.000001950 41 1 0.000009481 0.000000028 -0.000009005 42 1 -0.000006059 0.000004243 0.000004505 43 1 0.000005098 -0.000000605 -0.000003970 44 1 -0.000001868 0.000017543 -0.000011639 45 1 0.000020685 0.000004610 0.000006969 46 1 -0.000014579 -0.000006394 -0.000010228 47 1 -0.000018402 -0.000006309 0.000001080 48 1 0.000002438 0.000006497 0.000011443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132977 RMS 0.000032270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070741 RMS 0.000015892 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= -3.34D-07 DEPred=-4.55D-07 R= 7.35D-01 Trust test= 7.35D-01 RLast= 7.67D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00299 0.00304 0.00742 0.00976 Eigenvalues --- 0.01071 0.01108 0.01251 0.01557 0.01642 Eigenvalues --- 0.01736 0.01794 0.01869 0.02093 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02196 Eigenvalues --- 0.02206 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02253 0.02261 0.02267 0.02271 Eigenvalues --- 0.02371 0.02456 0.02496 0.02537 0.02960 Eigenvalues --- 0.03530 0.04444 0.04746 0.05033 0.05477 Eigenvalues --- 0.05570 0.05655 0.05675 0.05859 0.06317 Eigenvalues --- 0.07020 0.08038 0.08471 0.09413 0.12707 Eigenvalues --- 0.15655 0.15690 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16023 0.16171 0.16384 0.17151 Eigenvalues --- 0.18634 0.19006 0.20738 0.22021 0.22374 Eigenvalues --- 0.22550 0.22878 0.23425 0.23556 0.23771 Eigenvalues --- 0.24358 0.24566 0.24665 0.24839 0.24971 Eigenvalues --- 0.25005 0.25008 0.25187 0.25609 0.25985 Eigenvalues --- 0.26480 0.28577 0.29014 0.29642 0.30626 Eigenvalues --- 0.31382 0.32977 0.34116 0.34485 0.34566 Eigenvalues --- 0.34600 0.34670 0.34808 0.35062 0.35346 Eigenvalues --- 0.35375 0.35493 0.35532 0.35548 0.35565 Eigenvalues --- 0.35630 0.35716 0.35785 0.36075 0.36524 Eigenvalues --- 0.37669 0.39503 0.40001 0.41915 0.42550 Eigenvalues --- 0.43171 0.43341 0.44776 0.45792 0.46687 Eigenvalues --- 0.46721 0.46919 0.46992 0.47232 0.47538 Eigenvalues --- 0.47733 0.48109 0.50088 0.51378 0.52699 Eigenvalues --- 0.53372 0.53755 0.54451 0.56749 0.60247 Eigenvalues --- 0.64506 0.66947 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.30209274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38744 -0.14512 -0.00150 -0.17128 -0.24701 RFO-DIIS coefs: 0.12518 0.06353 -0.01557 -0.00209 0.00644 Iteration 1 RMS(Cart)= 0.00128035 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 -0.00003 0.00004 -0.00009 -0.00006 3.27786 R2 3.24497 0.00000 -0.00004 0.00003 -0.00001 3.24496 R3 2.55835 -0.00003 -0.00003 -0.00003 -0.00006 2.55829 R4 2.53849 0.00007 -0.00001 0.00010 0.00009 2.53858 R5 2.65488 0.00005 0.00003 0.00006 0.00010 2.65497 R6 1.84095 0.00001 -0.00005 0.00004 -0.00001 1.84095 R7 2.54736 0.00002 -0.00009 0.00012 0.00003 2.54739 R8 2.54267 -0.00005 0.00009 -0.00014 -0.00005 2.54261 R9 2.73878 0.00004 0.00007 0.00005 0.00011 2.73889 R10 2.49355 -0.00001 -0.00003 0.00000 -0.00002 2.49352 R11 2.56913 -0.00000 0.00008 -0.00005 0.00004 2.56917 R12 2.49479 0.00004 -0.00007 0.00014 0.00007 2.49486 R13 2.45944 0.00001 0.00002 0.00002 0.00004 2.45948 R14 2.61011 -0.00001 0.00001 -0.00000 0.00001 2.61012 R15 2.18800 -0.00000 0.00004 -0.00002 0.00002 2.18802 R16 2.04218 -0.00000 -0.00002 0.00002 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00001 0.00001 -0.00001 2.04377 R18 2.92958 -0.00004 0.00011 -0.00017 -0.00006 2.92952 R19 2.06217 0.00001 -0.00006 0.00006 -0.00000 2.06217 R20 2.06259 0.00000 -0.00002 0.00001 -0.00001 2.06258 R21 2.94796 -0.00001 0.00013 -0.00000 0.00012 2.94808 R22 2.88022 -0.00007 0.00006 -0.00024 -0.00018 2.88004 R23 2.90011 -0.00003 -0.00003 -0.00008 -0.00010 2.90001 R24 2.84718 -0.00003 -0.00013 0.00005 -0.00008 2.84711 R25 2.06556 0.00001 -0.00008 0.00006 -0.00002 2.06553 R26 2.06353 -0.00001 -0.00000 -0.00003 -0.00004 2.06350 R27 2.06363 0.00002 -0.00005 0.00007 0.00002 2.06366 R28 2.06416 -0.00001 0.00001 -0.00002 -0.00002 2.06415 R29 2.58321 -0.00000 0.00004 -0.00003 0.00001 2.58321 R30 2.04063 -0.00001 0.00001 -0.00003 -0.00001 2.04061 R31 2.78598 0.00001 0.00003 0.00001 0.00004 2.78602 R32 2.71787 0.00003 -0.00010 0.00011 0.00001 2.71789 R33 2.64749 -0.00005 0.00010 -0.00013 -0.00003 2.64746 R34 2.64633 -0.00006 0.00010 -0.00016 -0.00006 2.64628 R35 2.61887 0.00005 -0.00001 0.00008 0.00007 2.61894 R36 2.04981 -0.00000 -0.00003 0.00001 -0.00002 2.04979 R37 2.64561 -0.00006 0.00010 -0.00016 -0.00007 2.64554 R38 2.04854 -0.00001 0.00000 -0.00003 -0.00003 2.04852 R39 2.64373 -0.00003 0.00006 -0.00009 -0.00003 2.64370 R40 2.62096 0.00004 -0.00002 0.00008 0.00006 2.62102 R41 2.04877 -0.00002 0.00001 -0.00005 -0.00004 2.04874 R42 2.04810 -0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63476 0.00001 0.00002 0.00000 0.00003 2.63479 R44 2.63592 -0.00002 -0.00001 -0.00003 -0.00005 2.63587 R45 2.62011 -0.00004 0.00001 -0.00008 -0.00007 2.62004 R46 2.04524 0.00000 0.00002 -0.00000 0.00002 2.04526 R47 2.61829 -0.00001 0.00006 -0.00005 0.00001 2.61830 R48 2.62920 0.00000 -0.00004 0.00002 -0.00002 2.62918 R49 2.04713 -0.00000 0.00002 -0.00002 0.00001 2.04714 R50 2.61666 0.00002 0.00002 0.00003 0.00005 2.61671 R51 2.04773 -0.00000 -0.00001 -0.00000 -0.00001 2.04771 A1 1.56231 -0.00001 -0.00006 0.00003 -0.00004 1.56227 A2 1.86951 0.00003 0.00021 -0.00000 0.00021 1.86971 A3 1.91398 0.00000 0.00016 -0.00017 -0.00002 1.91396 A4 2.11086 -0.00003 -0.00026 0.00007 -0.00019 2.11067 A5 2.25631 0.00003 0.00010 0.00007 0.00017 2.25648 A6 1.79052 -0.00000 -0.00025 0.00026 0.00001 1.79054 A7 1.78714 -0.00002 -0.00019 0.00014 -0.00005 1.78709 A8 1.95463 0.00001 -0.00016 0.00014 -0.00002 1.95461 A9 2.00655 0.00001 0.00027 -0.00026 0.00002 2.00656 A10 2.12408 0.00000 -0.00016 0.00020 0.00004 2.12412 A11 2.15254 -0.00002 -0.00011 0.00005 -0.00005 2.15248 A12 1.92655 0.00001 0.00001 0.00003 0.00004 1.92659 A13 2.14308 -0.00000 -0.00008 -0.00000 -0.00008 2.14300 A14 2.21352 -0.00001 0.00007 -0.00003 0.00004 2.21356 A15 1.94487 0.00002 -0.00013 0.00007 -0.00007 1.94480 A16 1.90322 -0.00001 0.00022 -0.00018 0.00004 1.90325 A17 1.85937 -0.00002 -0.00003 -0.00016 -0.00019 1.85918 A18 1.93215 -0.00000 0.00022 -0.00009 0.00013 1.93228 A19 1.91815 0.00001 -0.00014 0.00018 0.00004 1.91819 A20 1.90433 0.00001 -0.00015 0.00019 0.00004 1.90437 A21 1.91310 -0.00000 -0.00015 0.00008 -0.00007 1.91303 A22 1.93180 -0.00002 -0.00021 0.00005 -0.00016 1.93164 A23 1.86690 0.00000 0.00016 -0.00013 0.00003 1.86693 A24 1.91981 0.00001 0.00004 0.00009 0.00013 1.91994 A25 1.90630 -0.00001 0.00008 -0.00008 0.00000 1.90630 A26 1.92510 0.00001 0.00009 -0.00002 0.00007 1.92517 A27 1.93780 0.00001 -0.00007 0.00007 -0.00001 1.93779 A28 1.92787 -0.00003 -0.00065 0.00036 -0.00029 1.92759 A29 1.88692 0.00000 0.00032 -0.00022 0.00010 1.88702 A30 1.91068 0.00001 0.00029 -0.00009 0.00020 1.91088 A31 1.91001 -0.00001 0.00004 -0.00005 -0.00001 1.91000 A32 1.88973 0.00001 0.00008 -0.00008 0.00000 1.88973 A33 1.91693 0.00003 0.00012 0.00012 0.00024 1.91717 A34 1.92471 -0.00001 -0.00011 -0.00001 -0.00013 1.92459 A35 1.92876 -0.00002 -0.00005 -0.00010 -0.00015 1.92861 A36 1.90005 -0.00001 -0.00001 0.00001 0.00001 1.90005 A37 1.89881 -0.00000 0.00006 -0.00001 0.00005 1.89886 A38 1.89403 0.00001 -0.00001 -0.00001 -0.00002 1.89401 A39 1.98776 0.00001 0.00014 -0.00009 0.00005 1.98780 A40 2.13619 -0.00002 0.00015 -0.00017 -0.00001 2.13617 A41 2.15904 0.00001 -0.00026 0.00024 -0.00002 2.15902 A42 1.92594 0.00002 0.00001 0.00005 0.00006 1.92600 A43 2.10991 -0.00001 -0.00000 -0.00001 -0.00001 2.10990 A44 2.24707 -0.00001 -0.00000 -0.00004 -0.00004 2.24702 A45 1.99406 -0.00003 0.00008 -0.00013 -0.00005 1.99401 A46 2.08478 0.00001 -0.00005 0.00007 0.00002 2.08480 A47 2.20426 0.00001 -0.00003 0.00006 0.00003 2.20429 A48 2.11070 0.00002 0.00002 0.00006 0.00008 2.11078 A49 2.09075 -0.00000 -0.00007 0.00004 -0.00003 2.09071 A50 2.08174 -0.00002 0.00005 -0.00009 -0.00004 2.08170 A51 2.10523 0.00001 -0.00004 0.00006 0.00002 2.10525 A52 2.09800 -0.00001 0.00006 -0.00008 -0.00002 2.09798 A53 2.07981 -0.00000 -0.00002 0.00002 -0.00000 2.07980 A54 2.08653 0.00001 -0.00005 0.00005 -0.00000 2.08653 A55 2.10309 0.00000 -0.00004 0.00004 -0.00000 2.10309 A56 2.09352 -0.00001 0.00010 -0.00009 0.00000 2.09353 A57 2.09019 0.00001 -0.00006 0.00007 0.00001 2.09020 A58 2.09170 0.00000 -0.00006 0.00005 -0.00001 2.09169 A59 2.10129 -0.00002 0.00012 -0.00012 0.00000 2.10129 A60 2.08695 0.00001 -0.00009 0.00007 -0.00002 2.08692 A61 2.09325 -0.00001 0.00010 -0.00009 0.00001 2.09327 A62 2.10298 0.00000 -0.00001 0.00002 0.00001 2.10299 A63 2.10458 0.00001 0.00001 0.00003 0.00004 2.10462 A64 2.08355 -0.00002 -0.00000 -0.00009 -0.00010 2.08345 A65 2.09503 0.00001 -0.00000 0.00006 0.00005 2.09508 A66 2.10624 0.00000 0.00004 0.00002 0.00006 2.10631 A67 2.12978 -0.00002 0.00000 -0.00010 -0.00009 2.12969 A68 2.04674 0.00001 -0.00004 0.00007 0.00003 2.04677 A69 2.08805 -0.00001 0.00004 -0.00007 -0.00002 2.08802 A70 2.09452 0.00002 -0.00002 0.00009 0.00007 2.09459 A71 2.10060 -0.00001 -0.00003 -0.00002 -0.00005 2.10055 A72 2.06844 -0.00001 0.00001 -0.00004 -0.00003 2.06841 A73 2.07372 -0.00001 0.00006 -0.00005 0.00000 2.07372 A74 2.14103 0.00002 -0.00006 0.00009 0.00002 2.14105 A75 2.06268 -0.00001 0.00005 -0.00005 -0.00000 2.06268 A76 2.09694 0.00001 -0.00004 0.00007 0.00002 2.09697 A77 2.12356 -0.00000 -0.00001 -0.00001 -0.00002 2.12354 A78 2.07874 0.00000 -0.00004 0.00003 -0.00001 2.07873 A79 2.12404 -0.00001 -0.00000 -0.00004 -0.00004 2.12400 A80 2.08041 0.00001 0.00004 0.00001 0.00005 2.08046 A81 2.07875 0.00000 -0.00003 0.00000 -0.00002 2.07872 A82 2.05523 0.00001 -0.00002 0.00007 0.00004 2.05527 A83 2.14914 -0.00002 0.00005 -0.00007 -0.00002 2.14912 A84 3.14148 -0.00002 0.00037 -0.00052 -0.00015 3.14132 A85 3.14196 0.00002 -0.00082 0.00117 0.00035 3.14232 D1 -0.00002 -0.00002 -0.00075 0.00039 -0.00037 -0.00038 D2 3.12072 -0.00001 0.00055 -0.00041 0.00015 3.12087 D3 0.00693 0.00002 0.00062 -0.00029 0.00033 0.00726 D4 -3.11206 0.00000 0.00036 -0.00025 0.00011 -3.11195 D5 1.22662 -0.00000 0.00011 -0.00035 -0.00024 1.22638 D6 -0.89405 -0.00000 0.00030 -0.00055 -0.00026 -0.89430 D7 -2.99178 -0.00001 0.00021 -0.00048 -0.00027 -2.99205 D8 0.00621 0.00000 0.00018 -0.00010 0.00008 0.00629 D9 3.08539 -0.00001 0.00010 -0.00063 -0.00053 3.08486 D10 -0.00759 -0.00000 -0.00010 0.00004 -0.00006 -0.00765 D11 -3.14156 0.00000 0.00007 0.00008 0.00016 -3.14140 D12 -3.08002 0.00001 0.00001 0.00063 0.00064 -3.07938 D13 0.06919 0.00002 0.00018 0.00068 0.00085 0.07005 D14 -1.57532 0.00001 -0.00003 0.00004 0.00001 -1.57532 D15 2.56981 0.00000 -0.00037 0.00023 -0.00014 2.56967 D16 0.51677 0.00001 -0.00029 0.00019 -0.00010 0.51667 D17 1.49032 -0.00001 -0.00013 -0.00062 -0.00075 1.48957 D18 -0.64773 -0.00001 -0.00047 -0.00043 -0.00089 -0.64863 D19 -2.70077 -0.00001 -0.00039 -0.00047 -0.00086 -2.70162 D20 -0.00304 -0.00000 -0.00021 0.00013 -0.00008 -0.00312 D21 3.13179 -0.00000 0.00005 -0.00007 -0.00002 3.13177 D22 -0.00131 0.00000 0.00016 -0.00011 0.00005 -0.00126 D23 -3.13601 -0.00000 -0.00011 0.00009 -0.00002 -3.13603 D24 0.00526 -0.00000 -0.00003 0.00004 0.00001 0.00527 D25 3.13885 -0.00001 -0.00021 -0.00001 -0.00022 3.13863 D26 -0.00691 0.00001 0.00067 -0.00037 0.00030 -0.00661 D27 -3.12734 0.00001 -0.00067 0.00044 -0.00023 -3.12756 D28 0.01260 0.00000 -0.00018 0.00014 -0.00004 0.01256 D29 3.14107 -0.00000 -0.00033 0.00018 -0.00015 3.14093 D30 0.94428 -0.00000 0.00013 -0.00064 -0.00051 0.94377 D31 3.07214 -0.00002 -0.00021 -0.00047 -0.00067 3.07147 D32 -1.09587 -0.00000 -0.00002 -0.00048 -0.00050 -1.09637 D33 3.06561 -0.00000 0.00046 -0.00089 -0.00042 3.06519 D34 -1.08971 -0.00002 0.00013 -0.00071 -0.00058 -1.09029 D35 1.02546 -0.00000 0.00032 -0.00073 -0.00041 1.02505 D36 -1.11271 0.00001 0.00033 -0.00059 -0.00026 -1.11297 D37 1.01516 -0.00000 -0.00000 -0.00042 -0.00042 1.01473 D38 3.13033 0.00001 0.00018 -0.00043 -0.00025 3.13007 D39 -1.00815 -0.00000 0.00038 0.00005 0.00043 -1.00772 D40 1.11492 0.00000 0.00025 0.00023 0.00048 1.11540 D41 -3.10349 -0.00000 0.00017 0.00021 0.00038 -3.10310 D42 -3.12486 0.00000 0.00068 -0.00014 0.00054 -3.12432 D43 -1.00179 0.00001 0.00055 0.00004 0.00059 -1.00120 D44 1.06299 0.00000 0.00047 0.00002 0.00049 1.06348 D45 1.05445 -0.00000 0.00050 -0.00009 0.00041 1.05486 D46 -3.10567 0.00000 0.00037 0.00008 0.00046 -3.10521 D47 -1.04089 -0.00000 0.00029 0.00007 0.00036 -1.04053 D48 -0.02192 -0.00001 0.00010 -0.00030 -0.00021 -0.02212 D49 -3.13150 -0.00000 -0.00007 0.00004 -0.00003 -3.13153 D50 2.04729 -0.00001 0.00005 -0.00033 -0.00028 2.04701 D51 -1.06229 -0.00000 -0.00012 0.00001 -0.00010 -1.06240 D52 -2.12394 0.00001 0.00020 -0.00027 -0.00007 -2.12401 D53 1.04966 0.00001 0.00004 0.00007 0.00010 1.04977 D54 1.01115 -0.00001 0.00039 0.00061 0.00100 1.01215 D55 3.10518 -0.00000 0.00039 0.00069 0.00108 3.10625 D56 -1.08390 -0.00001 0.00027 0.00061 0.00088 -1.08302 D57 -1.12194 0.00001 0.00106 0.00017 0.00123 -1.12071 D58 0.97208 0.00002 0.00106 0.00025 0.00131 0.97339 D59 3.06619 0.00001 0.00094 0.00017 0.00111 3.06730 D60 3.09270 0.00000 0.00077 0.00035 0.00112 3.09382 D61 -1.09646 0.00001 0.00077 0.00043 0.00119 -1.09526 D62 0.99765 -0.00000 0.00065 0.00034 0.00099 0.99865 D63 2.35499 -0.00001 -0.00254 0.00004 -0.00250 2.35250 D64 -0.80952 -0.00001 -0.00109 -0.00084 -0.00193 -0.81145 D65 -1.78917 -0.00001 -0.00286 0.00030 -0.00256 -1.79173 D66 1.32950 -0.00000 -0.00142 -0.00057 -0.00199 1.32751 D67 0.29193 -0.00001 -0.00260 0.00015 -0.00246 0.28947 D68 -2.87258 0.00000 -0.00116 -0.00073 -0.00189 -2.87447 D69 -0.01238 -0.00001 -0.00039 0.00015 -0.00024 -0.01262 D70 -3.13980 -0.00001 -0.00023 0.00011 -0.00012 -3.13992 D71 3.10434 0.00000 -0.00011 0.00011 0.00001 3.10435 D72 -0.02308 0.00000 0.00006 0.00007 0.00013 -0.02295 D73 2.85798 0.00001 0.00050 0.00013 0.00064 2.85861 D74 -0.28496 0.00001 0.00053 0.00012 0.00065 -0.28431 D75 -0.29845 0.00000 0.00034 0.00018 0.00051 -0.29794 D76 2.84179 0.00000 0.00036 0.00017 0.00053 2.84232 D77 3.12846 0.00000 0.00002 0.00008 0.00010 3.12856 D78 -0.03189 0.00000 0.00014 0.00000 0.00014 -0.03175 D79 -0.01180 0.00000 -0.00000 0.00009 0.00009 -0.01171 D80 3.11104 0.00000 0.00011 0.00001 0.00012 3.11117 D81 -3.13195 -0.00000 -0.00004 -0.00003 -0.00008 -3.13202 D82 0.00196 -0.00000 -0.00003 -0.00001 -0.00004 0.00191 D83 0.00832 -0.00000 -0.00002 -0.00004 -0.00006 0.00826 D84 -3.14096 -0.00000 -0.00001 -0.00002 -0.00003 -3.14099 D85 0.00706 -0.00000 0.00002 -0.00006 -0.00003 0.00702 D86 3.13927 -0.00000 0.00006 -0.00010 -0.00004 3.13923 D87 -3.11597 -0.00000 -0.00009 0.00002 -0.00007 -3.11604 D88 0.01624 -0.00000 -0.00006 -0.00002 -0.00008 0.01616 D89 3.13908 -0.00000 0.00001 -0.00009 -0.00008 3.13900 D90 0.00123 -0.00000 -0.00003 -0.00002 -0.00005 0.00118 D91 0.00681 -0.00000 -0.00002 -0.00005 -0.00007 0.00674 D92 -3.13104 -0.00000 -0.00006 0.00002 -0.00004 -3.13108 D93 3.14069 0.00000 -0.00003 0.00014 0.00010 3.14079 D94 0.00251 0.00000 -0.00002 0.00007 0.00005 0.00256 D95 -0.00465 0.00000 0.00001 0.00006 0.00007 -0.00458 D96 3.14035 0.00000 0.00002 0.00000 0.00002 3.14037 D97 -0.00019 -0.00000 0.00002 -0.00003 -0.00001 -0.00021 D98 -3.13405 -0.00000 0.00000 -0.00005 -0.00005 -3.13410 D99 3.13797 0.00000 0.00000 0.00003 0.00004 3.13801 D100 0.00412 0.00000 -0.00001 0.00001 0.00000 0.00412 D101 -3.11064 0.00000 -0.00003 0.00012 0.00009 -3.11055 D102 0.02538 0.00000 0.00006 0.00009 0.00015 0.02553 D103 0.00042 -0.00000 0.00013 -0.00020 -0.00007 0.00034 D104 3.13644 -0.00000 0.00022 -0.00024 -0.00002 3.13642 D105 -0.01997 -0.00000 0.00009 -0.00020 -0.00011 -0.02008 D106 3.10886 -0.00000 -0.00002 -0.00002 -0.00003 3.10883 D107 -3.13059 0.00000 -0.00007 0.00013 0.00006 -3.13053 D108 -0.00176 0.00000 -0.00018 0.00031 0.00013 -0.00162 D109 3.14057 0.00000 -0.00000 0.00001 0.00001 3.14058 D110 0.00117 -0.00000 -0.00003 -0.00003 -0.00006 0.00111 D111 0.00457 -0.00000 -0.00010 0.00004 -0.00005 0.00452 D112 -3.13483 -0.00000 -0.00013 0.00001 -0.00012 -3.13494 D113 -3.14084 0.00000 -0.00006 0.00013 0.00007 -3.14077 D114 0.00005 -0.00000 -0.00005 0.00001 -0.00004 0.00001 D115 -0.00145 0.00000 -0.00003 0.00016 0.00014 -0.00131 D116 3.13944 0.00000 -0.00002 0.00004 0.00003 3.13947 D117 0.00013 -0.00000 -0.00001 -0.00006 -0.00008 0.00005 D118 3.14061 -0.00000 -0.00002 -0.00010 -0.00012 3.14049 D119 -3.14075 0.00000 -0.00002 0.00006 0.00004 -3.14072 D120 -0.00027 -0.00000 -0.00003 0.00002 -0.00001 -0.00028 D121 3.13049 -0.00000 0.00002 0.00000 0.00002 3.13051 D122 0.00150 -0.00000 0.00012 -0.00018 -0.00006 0.00144 D123 -0.01002 0.00000 0.00002 0.00004 0.00006 -0.00996 D124 -3.13901 -0.00000 0.00013 -0.00014 -0.00001 -3.13903 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.007474 0.000006 NO RMS Displacement 0.001280 0.000004 NO Predicted change in Energy=-2.068302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963542 7.943160 6.661595 2 9 0 -2.015368 10.801563 2.891086 3 9 0 2.345580 9.536873 -0.061355 4 8 0 1.107382 8.410336 4.436806 5 7 0 1.136066 11.166684 5.058929 6 7 0 2.180742 10.896306 5.866831 7 7 0 2.708946 12.547309 4.417990 8 7 0 -0.482168 7.356025 6.490096 9 7 0 3.711492 4.229396 12.043389 10 6 0 3.096821 11.748325 5.447331 11 6 0 1.469860 12.147118 4.200044 12 6 0 -0.086062 10.391444 5.136705 13 6 0 -0.045041 9.171972 4.180445 14 6 0 -1.329678 8.306132 4.364315 15 6 0 -1.301965 7.077650 3.445015 16 6 0 -1.462229 7.858891 5.796907 17 6 0 -2.195194 7.253176 8.033527 18 6 0 -0.875825 7.012783 7.768757 19 6 0 2.937633 4.702311 11.323589 20 6 0 0.107716 6.425760 8.696986 21 6 0 -0.142325 6.376196 10.074576 22 6 0 0.780088 5.808997 10.939509 23 6 0 1.975771 5.289080 10.429683 24 6 0 2.241974 5.341128 9.057247 25 6 0 1.309997 5.907379 8.200215 26 6 0 0.058779 9.665376 2.742215 27 6 0 1.172777 9.356482 1.962740 28 6 0 1.261881 9.847507 0.669202 29 6 0 0.281108 10.645724 0.102926 30 6 0 -0.835136 10.960102 0.871619 31 6 0 -0.923923 10.468042 2.162898 32 1 0 4.075591 11.799619 5.902560 33 1 0 0.786226 12.530900 3.455036 34 1 0 0.981121 7.981424 5.302330 35 1 0 -2.195503 8.925823 4.117230 36 1 0 -2.751931 7.047138 8.935558 37 1 0 -1.055901 6.798635 10.478932 38 1 0 0.585531 5.773674 12.005350 39 1 0 3.170833 4.937263 8.670617 40 1 0 1.505363 5.945388 7.134841 41 1 0 1.964386 8.740795 2.369759 42 1 0 0.393706 11.008801 -0.911487 43 1 0 -1.635516 11.580554 0.486095 44 1 0 -0.933364 11.037763 4.901787 45 1 0 -0.172254 10.050644 6.170016 46 1 0 -0.412951 6.478775 3.653273 47 1 0 -2.188860 6.462046 3.609344 48 1 0 -1.281995 7.384538 2.396903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825582 0.000000 3 F 8.713481 5.416107 0.000000 4 O 4.662656 4.225966 4.799549 0.000000 5 N 5.455862 3.842447 5.507860 2.825830 0.000000 6 N 5.984679 5.145035 6.084293 3.062208 1.348021 7 N 7.642583 5.262909 5.409186 4.436204 2.188808 8 N 2.555652 5.212995 7.461486 2.802542 4.380416 9 N 9.344080 12.639421 13.287582 9.062105 10.175533 10 C 7.258218 5.793551 5.983352 4.015121 2.081760 11 C 6.586923 3.958624 5.073439 3.761779 1.345493 12 C 4.074221 2.988850 5.801983 2.416393 1.449360 13 C 4.022901 2.863600 4.882734 1.404952 2.479037 14 C 2.842316 2.977877 5.882924 2.440363 3.839940 15 C 3.722410 3.831881 5.625566 2.926543 5.026820 16 C 1.734569 4.172419 7.185699 2.959200 4.270509 17 C 1.717158 6.250447 9.558296 5.018210 5.938104 18 C 2.539680 6.280533 8.835108 4.121670 5.352174 19 C 8.189087 11.525633 12.383071 8.032873 9.180399 20 C 3.984714 7.573877 9.560104 4.804894 6.063771 21 C 4.697135 8.642609 10.904891 6.122413 7.052643 22 C 6.072065 9.875091 11.720360 7.011365 7.963213 23 C 6.755697 10.156137 11.324416 6.812556 8.006019 24 C 6.293418 9.271616 10.038123 5.661785 7.151691 25 C 4.977439 7.949714 9.082907 4.524278 6.128476 26 C 5.240419 2.369635 3.620218 2.355065 2.963383 27 C 6.417620 3.621375 2.346267 2.649617 3.586721 28 C 7.575587 4.072758 1.343358 4.035366 4.585386 29 C 7.800497 3.615511 2.349167 4.945928 5.056117 30 C 6.867014 2.344425 3.607350 4.794293 4.632697 31 C 5.547373 1.353790 4.062515 3.678452 3.621968 32 H 8.062121 6.867669 6.609178 4.737714 3.122999 33 H 6.737221 3.340296 4.874504 4.248066 2.134466 34 H 4.172461 4.769301 5.748938 0.974187 3.198302 35 H 2.833602 2.248172 6.201241 3.358110 4.124028 36 H 2.453272 7.153592 10.636158 6.082054 6.864069 37 H 4.418268 8.632463 11.409017 6.616997 7.298014 38 H 6.771876 10.729127 12.761850 8.031636 8.811380 39 H 7.120544 9.730862 9.903776 5.851942 7.482664 40 H 4.917943 7.347615 8.086406 3.676105 5.630961 41 H 6.583355 4.511872 2.586380 2.261934 3.715197 42 H 8.832940 4.506233 2.588264 5.988789 6.018462 43 H 7.289107 2.556383 4.508377 5.760372 5.363186 44 H 4.098184 2.295526 6.134894 3.359200 2.079388 45 H 3.531915 3.835666 6.740433 2.707784 2.047379 46 H 4.207130 4.672812 5.546163 2.579974 5.133403 47 H 3.479952 4.401977 6.594675 3.917364 5.940543 48 H 4.618145 3.529605 4.882098 3.304934 5.219007 6 7 8 9 10 6 N 0.000000 7 N 2.259193 0.000000 8 N 4.473604 6.436324 0.000000 9 N 9.216330 11.328702 7.629000 0.000000 10 C 1.319514 1.359546 5.760974 10.020983 0.000000 11 C 2.201832 1.320222 5.657678 11.368082 2.088484 12 C 2.434414 3.602274 3.346989 10.004726 3.473955 13 C 3.281971 4.362771 2.970393 10.018307 4.256042 14 C 4.614066 5.856700 2.477887 10.049943 5.710999 15 C 5.707590 6.852099 3.165768 10.352745 6.721146 16 C 4.743629 6.425058 1.301501 8.885896 6.002902 17 C 6.092273 8.071589 2.308077 7.753140 7.409467 18 C 5.295439 7.396567 1.381215 6.860261 6.602749 19 C 8.289430 10.453879 6.488442 1.157851 9.176168 20 C 5.682692 7.908828 2.466519 5.386058 6.915541 21 C 6.597966 8.843605 3.731494 4.830826 7.795078 22 C 7.319468 9.573691 4.876870 3.508107 8.414683 23 C 7.232055 9.453037 5.082723 2.596093 8.234224 24 C 6.406442 8.583113 4.251002 3.508913 7.403677 25 C 5.576044 7.768588 2.869658 4.832472 6.699833 26 C 3.972548 4.258772 4.435351 11.375589 4.570123 27 C 4.316130 4.309228 5.218968 11.591012 4.643838 28 C 5.381416 4.841109 6.567496 12.920368 5.459911 29 C 6.074044 5.303791 7.225002 13.982541 6.140573 30 C 5.835387 5.258943 6.684404 13.812410 6.084301 31 C 4.851956 4.754632 5.348312 12.571073 5.347243 32 H 2.099453 2.151908 6.392487 9.754518 1.080673 33 H 3.230067 2.150441 6.131863 12.297640 3.149684 34 H 3.202232 4.961325 1.985731 8.183795 4.322818 35 H 5.108368 6.104034 3.321186 10.944085 6.143645 36 H 6.968819 8.971147 3.350749 7.705460 8.275071 37 H 6.966939 9.162770 4.068250 5.637069 8.189112 38 H 8.152758 10.390335 5.836252 3.486814 9.220122 39 H 6.659706 8.729890 4.893822 3.488406 7.535623 40 H 5.155150 7.239838 2.521085 5.648493 6.249360 41 H 4.113703 4.386247 4.988025 10.815924 4.449617 42 H 7.010831 6.010878 8.300202 14.993226 6.948977 43 H 6.632069 5.938750 7.431345 14.703777 6.858354 44 H 3.263278 3.972305 4.035035 10.905551 4.128549 45 H 2.518662 4.195741 2.731203 9.136023 3.753831 46 H 5.580472 6.867179 2.970173 9.615861 6.580677 47 H 6.622109 7.853205 3.465650 10.532426 7.698140 48 H 6.030213 6.831296 4.170704 11.311257 6.893604 11 12 13 14 15 11 C 0.000000 12 C 2.525989 0.000000 13 C 3.338682 1.550234 0.000000 14 C 4.755793 2.547880 1.560057 0.000000 15 C 5.826885 3.914265 2.550863 1.534618 0.000000 16 C 5.434704 2.956945 2.519038 1.506624 2.483429 17 C 7.216570 4.763270 4.811567 3.914199 4.677939 18 C 6.678275 4.355086 4.269460 3.670009 4.345176 19 C 10.407901 8.932329 8.938608 8.923506 9.256800 20 C 7.403503 5.332898 5.288115 4.936997 5.476802 21 C 8.391234 6.364586 6.524309 6.143415 6.766675 22 C 9.277282 7.444567 7.594432 7.343023 7.881109 23 C 9.278850 7.635503 7.629778 7.537725 7.920110 24 C 8.397028 6.804124 6.609766 6.600876 6.860916 25 C 7.413586 5.607220 5.352779 5.237942 5.550118 26 C 3.205535 2.506339 1.524051 2.531119 3.006972 27 C 3.589072 3.567895 2.536797 3.623958 3.676215 28 C 4.218804 4.698021 3.806997 4.769264 4.685142 29 C 4.522575 5.053553 4.347928 5.121304 5.138758 30 C 4.219055 4.367544 3.843175 4.414414 4.681211 31 C 3.563629 3.090534 2.553963 3.112029 3.644379 32 H 3.131956 4.459692 5.181681 6.617218 7.566679 33 H 1.081517 2.857651 3.535480 4.811705 5.839399 34 H 4.336693 2.640930 1.931072 2.514975 3.078784 35 H 4.880418 2.763532 2.165426 1.093033 2.160099 36 H 8.139927 5.720361 5.869691 4.950165 5.678856 37 H 8.626133 6.510626 6.806284 6.303653 7.043748 38 H 10.115613 8.303802 8.554250 8.274466 8.862412 39 H 8.652245 7.269387 6.959616 7.081533 7.203756 40 H 6.861177 5.127631 4.641449 4.613717 4.772623 41 H 3.898401 3.819028 2.739032 3.875312 3.819853 42 H 5.346177 6.098518 5.430857 6.173212 6.108056 43 H 4.874194 5.044101 4.688187 5.084876 5.398389 44 H 2.738357 1.091254 2.188750 2.812072 4.235629 45 H 3.312481 1.091470 2.178678 2.764689 4.188147 46 H 5.997837 4.197191 2.768859 2.164533 1.091956 47 H 6.786398 4.711131 3.502258 2.169983 1.092041 48 H 5.788453 4.240077 2.811761 2.173090 1.092299 16 17 18 19 20 16 C 0.000000 17 C 2.430349 0.000000 18 C 2.224401 1.366978 0.000000 19 C 7.737376 6.608883 5.702417 0.000000 20 C 3.595698 2.535388 1.474299 4.228209 0.000000 21 C 4.715822 3.024772 2.502012 3.721299 1.400975 22 C 5.972973 4.402578 3.774231 2.455050 2.421031 23 C 6.315567 5.195786 4.264185 1.438243 2.789966 24 C 5.539861 4.938866 3.765010 2.455266 2.421006 25 C 4.155662 3.758367 2.487145 3.722479 1.400350 26 C 3.861088 6.236753 5.759849 10.322780 6.779144 27 C 4.887420 7.254073 6.587832 10.601958 7.421155 28 C 6.137486 8.539041 7.937830 11.949776 8.802600 29 C 6.574731 8.974179 8.561643 12.972454 9.575804 30 C 5.853992 8.178264 7.946918 12.752937 9.093162 31 C 4.505937 6.812913 6.585347 11.492324 7.752330 32 H 6.797643 8.033300 7.135335 9.003015 7.240940 33 H 5.689251 7.596435 7.198627 11.306170 8.075342 34 H 2.495912 4.251913 3.235703 7.129942 3.834920 35 H 2.120696 4.258536 4.328386 9.804016 5.703446 36 H 3.489041 1.079846 2.209611 6.600912 2.936087 37 H 4.817738 2.735800 2.724579 4.588718 2.160641 38 H 6.861939 5.069195 4.649696 2.673013 3.405701 39 H 6.185416 5.879080 4.636439 2.673545 3.405731 40 H 3.775998 4.026422 2.685374 4.598070 2.150458 41 H 4.925930 7.182854 6.340506 9.870544 6.988592 42 H 7.639959 10.040936 9.639840 13.997873 10.649357 43 H 6.487336 8.717980 8.630112 13.626268 9.850355 44 H 3.344573 5.071796 4.941994 9.816421 6.062834 45 H 2.570413 3.923109 3.504224 8.052042 4.427611 46 H 2.756968 4.791943 4.175719 8.556634 5.070793 47 H 2.695292 4.494366 4.396373 9.427999 5.582086 48 H 3.437663 5.711630 5.400000 10.231585 6.522392 21 22 23 24 25 21 C 0.000000 22 C 1.385883 0.000000 23 C 2.407126 1.399962 0.000000 24 C 2.791273 2.428770 1.398984 0.000000 25 C 2.417076 2.791812 2.407505 1.386984 0.000000 26 C 8.038822 9.087771 9.051188 7.958963 6.743727 27 C 8.741480 9.660292 9.427497 8.221817 7.128901 28 C 10.123382 11.046308 10.796106 9.572217 8.499593 29 C 10.855504 11.877477 11.756166 10.590732 9.438041 30 C 10.304689 11.423890 11.463782 10.394517 9.156415 31 C 8.941406 10.081630 10.176916 9.156429 7.889185 32 H 8.038038 8.492276 8.203123 7.417972 6.902624 33 H 9.086303 10.059889 10.124460 9.230211 8.164685 34 H 5.158800 6.044637 5.876036 4.760285 3.578765 35 H 6.797507 8.069215 8.394789 7.546191 6.170113 36 H 2.925332 4.245465 5.260641 5.278671 4.282411 37 H 1.084702 2.135971 3.387066 3.875757 3.403581 38 H 2.149581 1.084028 2.156461 3.409136 3.875794 39 H 3.875390 3.409319 2.155519 1.084144 2.150607 40 H 3.397427 3.875581 3.392346 2.145547 1.083805 41 H 8.330292 9.134475 8.767945 7.507149 6.515419 42 H 11.934904 12.947330 12.800011 11.615260 10.482710 43 H 11.011536 12.182770 12.308493 11.288490 10.018413 44 H 7.008117 8.168844 8.489292 7.733194 6.498703 45 H 5.361721 6.453417 6.740273 6.028610 4.846176 46 H 6.427822 7.413581 7.282933 6.127463 4.895889 47 H 6.781954 7.935519 8.076945 7.111146 5.798772 48 H 7.827021 8.928082 8.917934 7.807309 6.525248 26 27 28 29 30 26 C 0.000000 27 C 1.394270 0.000000 28 C 2.403749 1.386466 0.000000 29 C 2.824245 2.432309 1.385545 0.000000 30 C 2.444286 2.791748 2.382503 1.391302 0.000000 31 C 1.394842 2.381550 2.719179 2.393148 1.384705 32 H 5.538731 5.469683 6.254258 7.026046 7.080282 33 H 3.041138 3.528924 3.897142 3.878876 3.430783 34 H 3.200094 3.616681 5.002697 5.884073 5.639372 35 H 2.742151 4.021517 4.969095 5.020588 4.064835 36 H 7.287850 8.328061 9.606530 10.008224 9.165834 37 H 8.325713 9.167066 10.530838 11.146712 10.472202 38 H 10.061236 10.678735 12.064901 12.864573 12.364356 39 H 8.196699 8.277520 9.580044 10.693099 10.637046 40 H 5.935156 6.204579 7.555813 8.546332 8.357825 41 H 2.150561 1.082303 2.147142 3.405982 3.873896 42 H 3.907237 3.405626 2.144973 1.083299 2.166076 43 H 3.410076 3.874724 3.381108 2.166604 1.083604 44 H 2.744366 3.987548 4.914325 4.965652 4.032113 45 H 3.457112 4.471257 5.688318 6.113038 5.416599 46 H 3.347684 3.695082 4.801886 5.518165 5.291327 47 H 4.008131 4.731772 5.658038 5.991566 5.436931 48 H 2.668171 3.178516 3.939857 4.282634 3.912906 31 32 33 34 35 31 C 0.000000 32 H 6.383831 0.000000 33 H 2.974830 4.164740 0.000000 34 H 4.434918 4.951225 4.914083 0.000000 35 H 2.795491 7.125498 4.725017 3.519558 0.000000 36 H 7.804686 8.854389 8.522108 5.292345 5.201476 37 H 9.090566 8.502072 9.251347 5.687324 6.804033 38 H 11.008606 9.259405 10.899920 7.068318 8.938267 39 H 9.471375 7.454707 9.515879 5.040546 8.089468 40 H 7.146751 6.511267 7.578066 2.788972 5.628976 41 H 3.371721 5.127794 4.114703 3.184875 4.515813 42 H 3.388275 7.785429 4.640838 6.936973 6.027503 43 H 2.134412 7.874187 3.947481 6.557183 4.532805 44 H 2.797531 5.164456 2.698062 3.628622 2.582404 45 H 4.098319 4.601590 3.800194 2.522860 3.093975 46 H 4.289122 7.315578 6.172969 2.630738 3.062808 47 H 4.443003 8.543528 6.760617 3.901729 2.515589 48 H 3.113032 7.777294 5.646435 3.730882 2.483864 36 37 38 39 40 36 H 0.000000 37 H 2.306572 0.000000 38 H 4.709988 2.464710 0.000000 39 H 6.292924 4.959837 4.301606 0.000000 40 H 4.751946 4.297795 4.959580 2.479660 0.000000 41 H 8.259652 8.868642 10.175936 7.458095 5.543556 42 H 11.070415 12.229820 13.938724 11.678729 9.571694 43 H 9.653583 11.093218 13.089925 11.585366 9.264234 44 H 5.958489 7.006410 8.970970 8.262241 6.071755 45 H 4.829493 5.470206 7.274465 6.601204 4.538547 46 H 5.804860 6.863331 8.441050 6.355589 4.010704 47 H 5.387758 6.970518 8.869274 7.527799 5.132577 48 H 6.710333 8.106392 9.919919 8.073186 5.682304 41 42 43 44 45 41 H 0.000000 42 H 4.286894 0.000000 43 H 4.956986 2.529402 0.000000 44 H 4.481538 5.962893 4.503995 0.000000 45 H 4.552240 7.168406 6.065370 1.778229 0.000000 46 H 3.523617 6.481425 6.128118 4.755417 4.376092 47 H 4.896807 6.912346 6.021627 4.917709 4.847863 48 H 3.518403 5.185431 4.624144 4.443202 4.751424 46 47 48 46 H 0.000000 47 H 1.776531 0.000000 48 H 1.775982 1.772966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360245 0.0722594 0.0650536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8603293104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.001929 0.000723 -0.000494 Rot= 1.000000 -0.000018 -0.000023 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 569. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088369 A.U. after 7 cycles NFock= 7 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 0.000013744 -0.000004976 -0.000008963 2 9 0.000007744 0.000001283 -0.000009823 3 9 0.000027157 -0.000002025 -0.000018865 4 8 0.000014149 -0.000016119 -0.000003512 5 7 -0.000020932 0.000080575 0.000001513 6 7 0.000022095 -0.000017130 0.000019408 7 7 0.000017712 0.000009767 0.000005534 8 7 -0.000020055 0.000000300 0.000002104 9 7 -0.000020971 0.000016238 -0.000016009 10 6 -0.000028903 -0.000001769 -0.000009649 11 6 -0.000016463 -0.000057580 0.000008806 12 6 0.000005557 -0.000071119 -0.000020844 13 6 -0.000052018 0.000070207 -0.000022592 14 6 0.000028253 -0.000011806 0.000003101 15 6 0.000019282 0.000009786 0.000017948 16 6 0.000006878 -0.000013225 0.000002969 17 6 -0.000002419 -0.000000033 -0.000003873 18 6 0.000007813 -0.000007013 0.000003255 19 6 0.000044641 -0.000027839 0.000029499 20 6 0.000012084 -0.000004777 0.000007534 21 6 0.000007082 -0.000005995 -0.000038091 22 6 0.000028942 -0.000011670 -0.000018286 23 6 -0.000030206 0.000016588 -0.000002690 24 6 -0.000005458 0.000002550 0.000018680 25 6 -0.000023917 0.000012747 0.000011746 26 6 0.000008705 -0.000017283 0.000006120 27 6 0.000018610 -0.000004852 -0.000006682 28 6 -0.000057269 0.000012876 0.000050115 29 6 0.000028462 -0.000000748 -0.000022383 30 6 0.000003566 -0.000005124 0.000003965 31 6 -0.000023823 0.000008593 0.000022495 32 1 -0.000002682 0.000007930 0.000000145 33 1 0.000001005 0.000014077 0.000001163 34 1 -0.000002183 -0.000002138 -0.000000143 35 1 -0.000007164 0.000003786 -0.000001903 36 1 0.000002094 0.000000340 -0.000002844 37 1 -0.000004837 -0.000001020 -0.000000692 38 1 0.000003629 -0.000002555 -0.000002132 39 1 -0.000001664 0.000002263 0.000005284 40 1 -0.000001890 0.000002957 -0.000003915 41 1 0.000001996 0.000005868 -0.000003858 42 1 -0.000004471 0.000001475 0.000005895 43 1 -0.000001470 -0.000000595 -0.000002215 44 1 -0.000005442 0.000011777 -0.000012098 45 1 0.000011377 0.000002820 0.000010665 46 1 -0.000003922 0.000002043 -0.000004757 47 1 -0.000008655 -0.000008324 -0.000000784 48 1 0.000004235 -0.000001130 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080575 RMS 0.000019024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033436 RMS 0.000008418 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= -2.36D-07 DEPred=-2.07D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.21D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00287 0.00305 0.00720 0.00955 Eigenvalues --- 0.01062 0.01106 0.01253 0.01491 0.01639 Eigenvalues --- 0.01770 0.01794 0.01870 0.02093 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02196 Eigenvalues --- 0.02206 0.02210 0.02216 0.02220 0.02233 Eigenvalues --- 0.02242 0.02255 0.02265 0.02266 0.02291 Eigenvalues --- 0.02372 0.02452 0.02474 0.02546 0.02965 Eigenvalues --- 0.03565 0.04458 0.04848 0.05010 0.05431 Eigenvalues --- 0.05575 0.05659 0.05662 0.05870 0.06461 Eigenvalues --- 0.07023 0.08049 0.08421 0.09352 0.12690 Eigenvalues --- 0.15561 0.15916 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16069 0.16158 0.16634 0.17438 Eigenvalues --- 0.18605 0.19467 0.20616 0.22022 0.22367 Eigenvalues --- 0.22621 0.22973 0.23430 0.23528 0.23986 Eigenvalues --- 0.24280 0.24575 0.24746 0.24859 0.24992 Eigenvalues --- 0.25000 0.25064 0.25226 0.25965 0.26428 Eigenvalues --- 0.26563 0.28623 0.28898 0.29436 0.30660 Eigenvalues --- 0.31063 0.32951 0.34048 0.34499 0.34580 Eigenvalues --- 0.34588 0.34648 0.34887 0.35018 0.35354 Eigenvalues --- 0.35432 0.35494 0.35536 0.35542 0.35560 Eigenvalues --- 0.35624 0.35749 0.35825 0.36075 0.36432 Eigenvalues --- 0.37964 0.39607 0.40128 0.41944 0.42558 Eigenvalues --- 0.43082 0.43343 0.44760 0.45806 0.46705 Eigenvalues --- 0.46825 0.46879 0.47120 0.47215 0.47531 Eigenvalues --- 0.47822 0.48200 0.49515 0.50099 0.52832 Eigenvalues --- 0.53399 0.53612 0.54306 0.56205 0.60289 Eigenvalues --- 0.64802 0.68273 1.30514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.35114990D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41910 -0.23217 -0.14024 -0.05556 -0.01410 RFO-DIIS coefs: -0.01988 0.03083 0.01623 -0.00385 -0.00035 Iteration 1 RMS(Cart)= 0.00063414 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00001 -0.00002 -0.00004 -0.00005 3.27781 R2 3.24496 -0.00000 -0.00001 -0.00001 -0.00002 3.24494 R3 2.55829 -0.00001 -0.00004 -0.00000 -0.00004 2.55825 R4 2.53858 0.00003 0.00006 0.00002 0.00008 2.53866 R5 2.65497 0.00002 0.00008 -0.00001 0.00007 2.65504 R6 1.84095 0.00000 -0.00001 -0.00000 -0.00001 1.84094 R7 2.54739 0.00002 -0.00001 0.00005 0.00004 2.54743 R8 2.54261 -0.00003 -0.00001 -0.00004 -0.00006 2.54256 R9 2.73889 0.00000 0.00007 -0.00001 0.00006 2.73895 R10 2.49352 -0.00001 -0.00002 -0.00000 -0.00002 2.49350 R11 2.56917 -0.00001 0.00004 -0.00004 0.00000 2.56917 R12 2.49486 0.00001 0.00002 0.00001 0.00003 2.49489 R13 2.45948 -0.00001 0.00003 -0.00003 -0.00000 2.45948 R14 2.61012 -0.00001 0.00001 -0.00001 -0.00000 2.61012 R15 2.18802 -0.00003 0.00002 -0.00003 -0.00001 2.18801 R16 2.04218 -0.00000 -0.00001 0.00001 -0.00000 2.04217 R17 2.04377 0.00000 -0.00001 0.00001 0.00000 2.04377 R18 2.92952 -0.00003 -0.00002 -0.00006 -0.00008 2.92944 R19 2.06217 0.00001 -0.00002 0.00004 0.00002 2.06219 R20 2.06258 0.00001 -0.00001 0.00002 0.00001 2.06259 R21 2.94808 -0.00002 0.00009 -0.00008 0.00001 2.94809 R22 2.88004 -0.00002 -0.00009 -0.00001 -0.00010 2.87994 R23 2.90001 -0.00001 -0.00006 -0.00003 -0.00008 2.89992 R24 2.84711 -0.00000 -0.00006 0.00003 -0.00003 2.84708 R25 2.06553 0.00001 -0.00003 0.00003 0.00001 2.06554 R26 2.06350 -0.00001 -0.00002 -0.00001 -0.00003 2.06347 R27 2.06366 0.00001 0.00000 0.00003 0.00003 2.06369 R28 2.06415 -0.00000 -0.00001 0.00001 -0.00000 2.06415 R29 2.58321 -0.00000 0.00001 -0.00000 0.00001 2.58322 R30 2.04061 -0.00000 -0.00000 -0.00000 -0.00001 2.04061 R31 2.78602 -0.00001 0.00003 -0.00003 -0.00000 2.78602 R32 2.71789 0.00003 -0.00001 0.00006 0.00005 2.71794 R33 2.64746 -0.00003 0.00000 -0.00005 -0.00005 2.64741 R34 2.64628 -0.00003 -0.00001 -0.00004 -0.00005 2.64623 R35 2.61894 0.00001 0.00004 -0.00001 0.00003 2.61897 R36 2.04979 0.00000 -0.00001 0.00002 0.00000 2.04979 R37 2.64554 -0.00003 -0.00002 -0.00004 -0.00006 2.64548 R38 2.04852 -0.00000 -0.00001 0.00000 -0.00001 2.04851 R39 2.64370 -0.00002 -0.00001 -0.00002 -0.00003 2.64367 R40 2.62102 0.00001 0.00003 -0.00001 0.00003 2.62105 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 2.63479 0.00000 0.00002 -0.00000 0.00002 2.63481 R44 2.63587 0.00001 -0.00003 0.00004 0.00001 2.63588 R45 2.62004 -0.00002 -0.00004 -0.00002 -0.00005 2.61999 R46 2.04526 -0.00000 0.00001 -0.00002 -0.00000 2.04525 R47 2.61830 -0.00001 0.00001 -0.00003 -0.00002 2.61828 R48 2.62918 0.00001 -0.00002 0.00002 -0.00000 2.62918 R49 2.04714 -0.00001 0.00001 -0.00002 -0.00001 2.04713 R50 2.61671 0.00001 0.00003 -0.00000 0.00003 2.61674 R51 2.04771 0.00000 -0.00001 0.00001 -0.00000 2.04771 A1 1.56227 0.00000 -0.00004 0.00004 0.00000 1.56228 A2 1.86971 -0.00000 0.00015 -0.00014 0.00002 1.86973 A3 1.91396 0.00001 0.00005 -0.00002 0.00003 1.91399 A4 2.11067 -0.00001 -0.00017 0.00003 -0.00014 2.11053 A5 2.25648 0.00000 0.00010 -0.00003 0.00006 2.25654 A6 1.79054 -0.00002 -0.00008 0.00003 -0.00006 1.79048 A7 1.78709 -0.00001 -0.00010 0.00005 -0.00005 1.78704 A8 1.95461 0.00001 -0.00004 0.00003 -0.00001 1.95460 A9 2.00656 0.00001 0.00011 -0.00004 0.00006 2.00663 A10 2.12412 -0.00000 -0.00004 0.00004 0.00001 2.12412 A11 2.15248 -0.00001 -0.00007 0.00000 -0.00007 2.15242 A12 1.92659 0.00000 0.00003 -0.00001 0.00001 1.92661 A13 2.14300 0.00001 -0.00005 0.00008 0.00003 2.14303 A14 2.21356 -0.00001 0.00002 -0.00007 -0.00005 2.21352 A15 1.94480 0.00002 -0.00007 0.00008 0.00001 1.94481 A16 1.90325 -0.00001 0.00004 -0.00009 -0.00004 1.90321 A17 1.85918 -0.00001 -0.00010 -0.00006 -0.00015 1.85903 A18 1.93228 -0.00001 0.00011 -0.00009 0.00002 1.93230 A19 1.91819 0.00001 0.00001 0.00008 0.00010 1.91829 A20 1.90437 0.00001 -0.00000 0.00007 0.00006 1.90443 A21 1.91303 0.00001 -0.00006 0.00004 -0.00002 1.91301 A22 1.93164 -0.00001 -0.00011 -0.00010 -0.00020 1.93144 A23 1.86693 -0.00001 0.00004 -0.00010 -0.00006 1.86687 A24 1.91994 -0.00000 0.00007 0.00000 0.00007 1.92001 A25 1.90630 -0.00000 -0.00000 0.00009 0.00009 1.90639 A26 1.92517 0.00001 0.00006 0.00006 0.00012 1.92529 A27 1.93779 0.00000 -0.00000 -0.00001 -0.00001 1.93779 A28 1.92759 0.00001 -0.00025 0.00016 -0.00009 1.92749 A29 1.88702 -0.00000 0.00012 -0.00007 0.00005 1.88707 A30 1.91088 -0.00001 0.00015 -0.00010 0.00005 1.91092 A31 1.91000 0.00000 -0.00001 0.00001 0.00001 1.91001 A32 1.88973 0.00000 -0.00000 0.00001 0.00000 1.88973 A33 1.91717 0.00000 0.00015 -0.00005 0.00011 1.91728 A34 1.92459 -0.00000 -0.00009 0.00004 -0.00005 1.92453 A35 1.92861 -0.00000 -0.00009 0.00004 -0.00005 1.92856 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90006 A37 1.89886 -0.00000 0.00004 -0.00004 0.00000 1.89886 A38 1.89401 -0.00000 -0.00002 0.00001 -0.00001 1.89400 A39 1.98780 -0.00000 0.00005 -0.00004 0.00001 1.98782 A40 2.13617 -0.00001 -0.00001 -0.00000 -0.00001 2.13616 A41 2.15902 0.00001 -0.00003 0.00004 0.00000 2.15902 A42 1.92600 -0.00000 0.00004 -0.00004 0.00000 1.92600 A43 2.10990 0.00000 -0.00001 0.00001 0.00000 2.10990 A44 2.24702 0.00000 -0.00003 0.00003 -0.00000 2.24702 A45 1.99401 -0.00001 -0.00002 0.00001 -0.00001 1.99400 A46 2.08480 -0.00000 0.00001 -0.00002 -0.00001 2.08480 A47 2.20429 0.00001 0.00001 0.00001 0.00002 2.20431 A48 2.11078 0.00000 0.00004 -0.00001 0.00003 2.11081 A49 2.09071 0.00000 -0.00003 0.00002 -0.00001 2.09070 A50 2.08170 -0.00001 -0.00001 -0.00001 -0.00002 2.08167 A51 2.10525 0.00001 0.00001 0.00001 0.00001 2.10527 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A53 2.07980 -0.00000 -0.00001 -0.00000 -0.00001 2.07979 A54 2.08653 0.00001 -0.00001 0.00003 0.00001 2.08654 A55 2.10309 0.00000 -0.00001 0.00001 -0.00001 2.10309 A56 2.09353 -0.00001 0.00002 -0.00003 -0.00001 2.09352 A57 2.09020 0.00001 -0.00001 0.00003 0.00002 2.09022 A58 2.09169 0.00000 -0.00002 0.00002 0.00000 2.09169 A59 2.10129 -0.00001 0.00003 -0.00005 -0.00002 2.10127 A60 2.08692 0.00001 -0.00003 0.00004 0.00001 2.08693 A61 2.09327 -0.00001 0.00003 -0.00004 -0.00001 2.09326 A62 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A63 2.10462 0.00000 0.00003 -0.00001 0.00002 2.10464 A64 2.08345 -0.00001 -0.00005 0.00000 -0.00005 2.08341 A65 2.09508 0.00000 0.00002 0.00001 0.00003 2.09511 A66 2.10631 -0.00001 0.00004 -0.00005 -0.00001 2.10630 A67 2.12969 0.00000 -0.00005 0.00003 -0.00001 2.12967 A68 2.04677 0.00000 0.00001 0.00001 0.00002 2.04679 A69 2.08802 -0.00001 -0.00001 -0.00003 -0.00003 2.08799 A70 2.09459 0.00001 0.00004 0.00002 0.00006 2.09466 A71 2.10055 -0.00000 -0.00004 0.00001 -0.00003 2.10053 A72 2.06841 -0.00001 -0.00002 -0.00001 -0.00002 2.06839 A73 2.07372 -0.00001 0.00001 -0.00005 -0.00004 2.07368 A74 2.14105 0.00002 0.00000 0.00006 0.00006 2.14111 A75 2.06268 -0.00001 0.00001 -0.00004 -0.00004 2.06264 A76 2.09697 0.00001 0.00001 0.00004 0.00005 2.09702 A77 2.12354 0.00000 -0.00002 0.00000 -0.00001 2.12353 A78 2.07873 0.00001 -0.00001 0.00003 0.00002 2.07875 A79 2.12400 -0.00000 -0.00002 -0.00001 -0.00003 2.12396 A80 2.08046 -0.00000 0.00004 -0.00002 0.00002 2.08047 A81 2.07872 0.00001 -0.00002 0.00005 0.00003 2.07876 A82 2.05527 -0.00000 0.00002 -0.00002 -0.00000 2.05527 A83 2.14912 -0.00001 -0.00000 -0.00003 -0.00003 2.14909 A84 3.14132 -0.00001 -0.00007 -0.00001 -0.00008 3.14124 A85 3.14232 -0.00000 -0.00021 0.00007 -0.00014 3.14217 D1 -0.00038 0.00000 -0.00019 0.00026 0.00007 -0.00032 D2 3.12087 0.00000 0.00018 0.00018 0.00036 3.12123 D3 0.00726 -0.00000 0.00015 -0.00024 -0.00010 0.00717 D4 -3.11195 -0.00000 0.00006 -0.00018 -0.00012 -3.11207 D5 1.22638 -0.00000 -0.00022 0.00025 0.00003 1.22641 D6 -0.89430 0.00001 -0.00020 0.00029 0.00009 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0.00543 D25 3.13863 -0.00000 -0.00016 0.00002 -0.00014 3.13849 D26 -0.00661 -0.00000 0.00018 -0.00020 -0.00002 -0.00663 D27 -3.12756 -0.00000 -0.00019 -0.00012 -0.00032 -3.12788 D28 0.01256 -0.00000 -0.00006 0.00001 -0.00006 0.01250 D29 3.14093 0.00000 -0.00010 0.00011 0.00001 3.14094 D30 0.94377 0.00000 -0.00011 -0.00003 -0.00014 0.94362 D31 3.07147 -0.00001 -0.00024 -0.00013 -0.00037 3.07111 D32 -1.09637 0.00001 -0.00012 0.00001 -0.00011 -1.09649 D33 3.06519 -0.00000 -0.00003 -0.00015 -0.00018 3.06501 D34 -1.09029 -0.00001 -0.00016 -0.00024 -0.00040 -1.09069 D35 1.02505 0.00000 -0.00004 -0.00011 -0.00015 1.02490 D36 -1.11297 0.00001 0.00004 -0.00007 -0.00002 -1.11299 D37 1.01473 -0.00001 -0.00008 -0.00016 -0.00024 1.01449 D38 3.13007 0.00001 0.00003 -0.00002 0.00001 3.13008 D39 -1.00772 0.00001 0.00028 0.00007 0.00035 -1.00737 D40 1.11540 0.00000 0.00029 0.00005 0.00034 1.11574 D41 -3.10310 0.00000 0.00022 0.00010 0.00032 -3.10279 D42 -3.12432 0.00001 0.00038 0.00008 0.00046 -3.12386 D43 -1.00120 0.00000 0.00039 0.00006 0.00045 -1.00075 D44 1.06348 0.00000 0.00031 0.00012 0.00043 1.06391 D45 1.05486 -0.00000 0.00030 -0.00007 0.00023 1.05509 D46 -3.10521 -0.00001 0.00031 -0.00009 0.00022 -3.10499 D47 -1.04053 -0.00000 0.00023 -0.00004 0.00020 -1.04033 D48 -0.02212 -0.00001 -0.00014 -0.00009 -0.00024 -0.02236 D49 -3.13153 -0.00000 -0.00008 -0.00002 -0.00011 -3.13164 D50 2.04701 0.00000 -0.00019 -0.00005 -0.00025 2.04677 D51 -1.06240 0.00000 -0.00014 0.00002 -0.00012 -1.06251 D52 -2.12401 0.00000 -0.00007 0.00005 -0.00002 -2.12403 D53 1.04977 0.00001 -0.00001 0.00012 0.00010 1.04987 D54 1.01215 0.00000 0.00060 -0.00001 0.00060 1.01275 D55 3.10625 0.00000 0.00065 -0.00001 0.00064 3.10689 D56 -1.08302 0.00000 0.00051 0.00005 0.00056 -1.08246 D57 -1.12071 -0.00000 0.00082 -0.00013 0.00069 -1.12002 D58 0.97339 -0.00000 0.00087 -0.00013 0.00073 0.97412 D59 3.06730 -0.00000 0.00073 -0.00008 0.00065 3.06795 D60 3.09382 0.00000 0.00074 -0.00009 0.00066 3.09447 D61 -1.09526 0.00000 0.00078 -0.00009 0.00069 -1.09457 D62 0.99865 0.00000 0.00065 -0.00003 0.00062 0.99926 D63 2.35250 -0.00000 -0.00137 0.00010 -0.00127 2.35122 D64 -0.81145 -0.00000 -0.00097 0.00002 -0.00095 -0.81240 D65 -1.79173 -0.00000 -0.00144 0.00013 -0.00131 -1.79305 D66 1.32751 0.00000 -0.00104 0.00005 -0.00099 1.32652 D67 0.28947 -0.00000 -0.00137 0.00009 -0.00128 0.28819 D68 -2.87447 -0.00000 -0.00096 0.00001 -0.00095 -2.87543 D69 -0.01262 0.00000 -0.00008 0.00019 0.00011 -0.01251 D70 -3.13992 0.00000 -0.00004 0.00008 0.00004 -3.13988 D71 3.10435 0.00000 0.00002 0.00011 0.00013 3.10448 D72 -0.02295 0.00000 0.00006 0.00000 0.00006 -0.02289 D73 2.85861 0.00000 0.00032 0.00017 0.00050 2.85911 D74 -0.28431 0.00000 0.00034 0.00016 0.00051 -0.28381 D75 -0.29794 0.00000 0.00028 0.00029 0.00057 -0.29738 D76 2.84232 0.00000 0.00030 0.00028 0.00058 2.84290 D77 3.12856 0.00000 0.00006 0.00001 0.00007 3.12863 D78 -0.03175 0.00000 0.00010 -0.00002 0.00008 -0.03167 D79 -0.01171 0.00000 0.00004 0.00002 0.00006 -0.01165 D80 3.11117 0.00000 0.00008 -0.00001 0.00007 3.11124 D81 -3.13202 -0.00000 -0.00005 -0.00000 -0.00005 -3.13208 D82 0.00191 -0.00000 -0.00003 0.00000 -0.00003 0.00188 D83 0.00826 -0.00000 -0.00003 -0.00001 -0.00004 0.00821 D84 -3.14099 -0.00000 -0.00001 -0.00001 -0.00002 -3.14101 D85 0.00702 -0.00000 -0.00001 -0.00002 -0.00003 0.00699 D86 3.13923 -0.00000 -0.00001 -0.00001 -0.00003 3.13920 D87 -3.11604 -0.00000 -0.00005 0.00001 -0.00005 -3.11609 D88 0.01616 -0.00000 -0.00005 0.00001 -0.00004 0.01613 D89 3.13900 0.00000 -0.00003 0.00002 -0.00002 3.13898 D90 0.00118 0.00000 -0.00003 0.00002 -0.00001 0.00118 D91 0.00674 -0.00000 -0.00004 0.00001 -0.00003 0.00672 D92 -3.13108 0.00000 -0.00003 0.00001 -0.00002 -3.13109 D93 3.14079 0.00000 0.00004 -0.00001 0.00003 3.14083 D94 0.00256 0.00000 0.00002 0.00001 0.00003 0.00259 D95 -0.00458 0.00000 0.00003 -0.00001 0.00003 -0.00455 D96 3.14037 0.00000 0.00001 0.00001 0.00002 3.14039 D97 -0.00021 -0.00000 -0.00000 0.00001 0.00000 -0.00021 D98 -3.13410 -0.00000 -0.00002 0.00001 -0.00002 -3.13412 D99 3.13801 0.00000 0.00002 -0.00001 0.00001 3.13802 D100 0.00412 -0.00000 -0.00000 -0.00001 -0.00001 0.00411 D101 -3.11055 0.00000 0.00004 0.00007 0.00011 -3.11044 D102 0.02553 0.00000 0.00010 -0.00002 0.00008 0.02561 D103 0.00034 -0.00000 -0.00002 0.00000 -0.00001 0.00033 D104 3.13642 -0.00000 0.00004 -0.00008 -0.00004 3.13638 D105 -0.02008 -0.00000 -0.00007 0.00001 -0.00006 -0.02014 D106 3.10883 -0.00000 -0.00001 -0.00006 -0.00007 3.10876 D107 -3.13053 0.00000 -0.00001 0.00008 0.00006 -3.13047 D108 -0.00162 0.00000 0.00004 0.00001 0.00005 -0.00157 D109 3.14058 -0.00000 0.00001 -0.00005 -0.00004 3.14053 D110 0.00111 0.00000 -0.00005 0.00003 -0.00002 0.00110 D111 0.00452 0.00000 -0.00005 0.00004 -0.00001 0.00450 D112 -3.13494 0.00000 -0.00010 0.00012 0.00001 -3.13493 D113 -3.14077 0.00000 0.00002 0.00001 0.00004 -3.14073 D114 0.00001 0.00000 -0.00003 0.00008 0.00004 0.00005 D115 -0.00131 0.00000 0.00008 -0.00006 0.00001 -0.00130 D116 3.13947 0.00000 0.00002 -0.00000 0.00002 3.13948 D117 0.00005 0.00000 -0.00005 0.00007 0.00002 0.00007 D118 3.14049 -0.00000 -0.00007 0.00005 -0.00001 3.14047 D119 -3.14072 0.00000 0.00001 0.00001 0.00002 -3.14070 D120 -0.00028 -0.00000 -0.00001 -0.00001 -0.00002 -0.00030 D121 3.13051 -0.00000 0.00005 -0.00011 -0.00007 3.13044 D122 0.00144 -0.00000 -0.00001 -0.00004 -0.00006 0.00138 D123 -0.00996 -0.00000 0.00006 -0.00010 -0.00003 -0.00999 D124 -3.13903 -0.00000 0.00001 -0.00003 -0.00002 -3.13905 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004424 0.000006 NO RMS Displacement 0.000634 0.000004 NO Predicted change in Energy=-6.616097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963093 7.944443 6.661877 2 9 0 -2.015895 10.801116 2.890726 3 9 0 2.345934 9.537944 -0.061066 4 8 0 1.107271 8.410515 4.436600 5 7 0 1.135590 11.166674 5.059153 6 7 0 2.180073 10.896115 5.867282 7 7 0 2.708997 12.546647 4.418109 8 7 0 -0.482173 7.355597 6.489886 9 7 0 3.711431 4.229003 12.043241 10 6 0 3.096413 11.747817 5.447745 11 6 0 1.469862 12.146652 4.199982 12 6 0 -0.086530 10.391330 5.136628 13 6 0 -0.045288 9.172014 4.180249 14 6 0 -1.329626 8.305717 4.364104 15 6 0 -1.301274 7.077070 3.445115 16 6 0 -1.462116 7.858819 5.796792 17 6 0 -2.194778 7.254636 8.033903 18 6 0 -0.875663 7.013173 7.768817 19 6 0 2.937595 4.701904 11.323416 20 6 0 0.107782 6.425901 8.696987 21 6 0 -0.142068 6.376544 10.074591 22 6 0 0.780314 5.809173 10.939472 23 6 0 1.975743 5.288839 10.429566 24 6 0 2.241738 5.340628 9.057094 25 6 0 1.309801 5.907073 8.200126 26 6 0 0.058570 9.665461 2.742094 27 6 0 1.172806 9.356964 1.962783 28 6 0 1.261960 9.848155 0.669342 29 6 0 0.281076 10.646125 0.102932 30 6 0 -0.835395 10.960094 0.871460 31 6 0 -0.924269 10.467917 2.162705 32 1 0 4.075104 11.799025 5.903153 33 1 0 0.786471 12.530498 3.454783 34 1 0 0.981034 7.981461 5.302051 35 1 0 -2.195684 8.924989 4.116771 36 1 0 -2.751350 7.049479 8.936232 37 1 0 -1.055476 6.799268 10.479034 38 1 0 0.585896 5.774041 12.005338 39 1 0 3.170402 4.936424 8.670378 40 1 0 1.504991 5.944914 7.134712 41 1 0 1.964564 8.741493 2.369836 42 1 0 0.393724 11.009334 -0.911422 43 1 0 -1.635871 11.580353 0.485826 44 1 0 -0.933812 11.037670 4.901649 45 1 0 -0.172742 10.050490 6.169929 46 1 0 -0.412421 6.478204 3.653999 47 1 0 -2.188306 6.461521 3.609013 48 1 0 -1.280672 7.383785 2.396965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824867 0.000000 3 F 8.713379 5.416108 0.000000 4 O 4.662289 4.225975 4.799415 0.000000 5 N 5.454420 3.842859 5.507661 2.825736 0.000000 6 N 5.982968 5.145392 6.084196 3.062019 1.348043 7 N 7.641163 5.263495 5.408060 4.435476 2.188807 8 N 2.555638 5.213239 7.461622 2.802707 4.380463 9 N 9.344134 12.639757 13.287727 9.062432 10.175643 10 C 7.256541 5.793988 5.982789 4.014559 2.081721 11 C 6.585635 3.959183 5.072414 3.761141 1.345463 12 C 4.072869 2.989055 5.801825 2.416367 1.449391 13 C 4.022312 2.863588 4.882683 1.404987 2.479034 14 C 2.842269 2.978056 5.883048 2.440227 3.839981 15 C 3.723108 3.832303 5.625951 2.926125 5.026756 16 C 1.734541 4.172410 7.185764 2.959095 4.270139 17 C 1.717148 6.249943 9.558246 5.017984 5.936709 18 C 2.539674 6.280479 8.835169 4.121682 5.351541 19 C 8.189147 11.525958 12.383206 8.033188 9.180494 20 C 3.984710 7.573980 9.560211 4.805057 6.063428 21 C 4.697139 8.642684 10.904868 6.122486 7.052119 22 C 6.072091 9.875251 11.720355 7.011506 7.962863 23 C 6.755724 10.156401 11.324544 6.812837 8.006006 24 C 6.293424 9.271918 10.038384 5.662171 7.151916 25 C 4.977419 7.949946 9.083176 4.524640 6.128577 26 C 5.239947 2.369643 3.620221 2.354998 2.963507 27 C 6.417348 3.621390 2.346263 2.649496 3.586633 28 C 7.575333 4.072716 1.343401 4.035217 4.585292 29 C 7.800222 3.615507 2.349169 4.945829 5.056212 30 C 6.866599 2.344417 3.607349 4.794219 4.632950 31 C 5.546825 1.353766 4.062540 3.678404 3.622249 32 H 8.060377 6.868101 6.608663 4.737172 3.122971 33 H 6.736214 3.340985 4.873243 4.247486 2.134457 34 H 4.172126 4.769332 5.748792 0.974181 3.198197 35 H 2.833364 2.248413 6.201316 3.358048 4.124392 36 H 2.453261 7.152889 10.636077 6.081781 6.862313 37 H 4.418271 8.632474 11.408928 6.616993 7.297267 38 H 6.771894 10.729257 12.761771 8.031726 8.810910 39 H 7.120535 9.731221 9.904132 5.852409 7.483142 40 H 4.917872 7.347840 8.086796 3.676572 5.631268 41 H 6.583214 4.511921 2.586322 2.261861 3.714987 42 H 8.832703 4.506212 2.588284 5.988685 6.018545 43 H 7.288687 2.556398 4.508358 5.760322 5.363529 44 H 4.096882 2.295795 6.134692 3.359201 2.079392 45 H 3.530369 3.835861 6.740307 2.707836 2.047296 46 H 4.207507 4.673466 5.547273 2.579875 5.133473 47 H 3.481283 4.402016 6.594937 3.917182 5.940509 48 H 4.618912 3.530227 4.882068 3.304022 5.218794 6 7 8 9 10 6 N 0.000000 7 N 2.259230 0.000000 8 N 4.473305 6.436057 0.000000 9 N 9.216177 11.328315 7.629001 0.000000 10 C 1.319503 1.359548 5.760550 10.020548 0.000000 11 C 2.201847 1.320238 5.657589 11.367960 2.088456 12 C 2.434368 3.602309 3.347166 10.005003 3.473900 13 C 3.281895 4.362431 2.970634 10.018630 4.255772 14 C 4.613858 5.856524 2.477873 10.049926 5.710705 15 C 5.707168 6.851661 3.165301 10.352124 6.720570 16 C 4.742960 6.424537 1.301499 8.885903 6.002194 17 C 6.090479 8.070090 2.308072 7.753229 7.407671 18 C 5.294393 7.395699 1.381214 6.860302 6.601638 19 C 8.289240 10.453493 6.488445 1.157845 9.175709 20 C 5.681939 7.908138 2.466511 5.386099 6.914643 21 C 6.596993 8.842768 3.731532 4.830835 7.793975 22 C 7.318703 9.572959 4.876895 3.508090 8.413731 23 C 7.231717 9.452568 5.082707 2.596115 8.233641 24 C 6.406414 8.582845 4.250923 3.508957 7.403374 25 C 5.575847 7.768226 2.869549 4.832523 6.699394 26 C 3.972667 4.258524 4.435518 11.375843 4.570039 27 C 4.316096 4.308432 5.219108 11.591213 4.643426 28 C 5.381425 4.840354 6.567616 12.920540 5.459586 29 C 6.074241 5.303539 7.225185 13.982766 6.140592 30 C 5.835698 5.259142 6.684600 13.812672 6.084571 31 C 4.852234 4.754849 5.348502 12.571346 5.347478 32 H 2.099446 2.151870 6.391954 9.753879 1.080672 33 H 3.230091 2.150433 6.131958 12.297635 3.149654 34 H 3.201935 4.960658 1.985858 8.184110 4.322210 35 H 5.108509 6.104351 3.321263 10.944187 6.143789 36 H 6.966635 8.969263 3.350744 7.705591 8.272863 37 H 6.965715 9.161792 4.068351 5.637057 8.187808 38 H 8.151857 10.389504 5.836292 3.486768 9.219042 39 H 6.660031 8.729844 4.893694 3.488462 7.535643 40 H 5.155241 7.239644 2.520843 5.648573 6.249174 41 H 4.113510 4.385065 4.988191 10.816140 4.448887 42 H 7.011040 6.010634 8.300383 14.993444 6.949021 43 H 6.632471 5.939229 7.431575 14.704075 6.858804 44 H 3.263244 3.972515 4.035361 10.905896 4.128589 45 H 2.518415 4.195723 2.731404 9.136317 3.753645 46 H 5.580106 6.866813 2.969333 9.614803 6.580142 47 H 6.621793 7.852832 3.465500 10.532200 7.697670 48 H 6.029620 6.830639 4.170180 11.310366 6.892816 11 12 13 14 15 11 C 0.000000 12 C 2.526028 0.000000 13 C 3.338344 1.550191 0.000000 14 C 4.755718 2.547913 1.560063 0.000000 15 C 5.826635 3.914222 2.550826 1.534574 0.000000 16 C 5.434318 2.956631 2.518947 1.506608 2.483422 17 C 7.215286 4.762117 4.811163 3.914164 4.678338 18 C 6.677626 4.354664 4.269419 3.669990 4.345068 19 C 10.407778 8.932595 8.938921 8.923490 9.256190 20 C 7.403061 5.332780 5.288241 4.936976 5.476460 21 C 8.390680 6.364360 6.524362 6.143425 6.766421 22 C 9.276844 7.444500 7.594564 7.343027 7.880732 23 C 9.278644 7.635678 7.630044 7.537695 7.919543 24 C 8.396981 6.804445 6.610115 6.600799 6.860209 25 C 7.413442 5.607434 5.353085 5.237856 5.549480 26 C 3.205230 2.506339 1.523997 2.531187 3.007188 27 C 3.588267 3.567791 2.536752 3.624034 3.676451 28 C 4.218025 4.697884 3.806906 4.769350 4.685509 29 C 4.522235 5.053528 4.347876 5.121470 5.139277 30 C 4.219146 4.367603 3.843122 4.414583 4.681733 31 C 3.563778 3.090613 2.553909 3.112166 3.644797 32 H 3.131919 4.459636 5.181429 6.616870 7.565992 33 H 1.081519 2.857757 3.535186 4.811809 5.839405 34 H 4.336165 2.640933 1.931112 2.514764 3.078159 35 H 4.880806 2.763837 2.165468 1.093036 2.160068 36 H 8.138297 5.718936 5.869183 4.950130 5.679423 37 H 8.625448 6.510228 6.806254 6.303723 7.043692 38 H 10.115096 8.303656 8.554335 8.274483 8.862094 39 H 8.652379 7.269869 6.960039 7.081411 7.202889 40 H 6.861154 5.127953 4.641810 4.613536 4.771795 41 H 3.897342 3.818912 2.739060 3.875396 3.819977 42 H 5.345841 6.098482 5.430800 6.173383 6.108611 43 H 4.874549 5.044223 4.688156 5.085082 5.398972 44 H 2.738581 1.091264 2.188736 2.812328 4.235902 45 H 3.312513 1.091475 2.178713 2.764709 4.188009 46 H 5.997699 4.197255 2.769177 2.164560 1.091940 47 H 6.786174 4.711101 3.502229 2.169920 1.092058 48 H 5.788024 4.239936 2.811412 2.173014 1.092299 16 17 18 19 20 16 C 0.000000 17 C 2.430328 0.000000 18 C 2.224393 1.366982 0.000000 19 C 7.737386 6.608978 5.702463 0.000000 20 C 3.595687 2.535402 1.474297 4.228255 0.000000 21 C 4.715849 3.024744 2.502010 3.721331 1.400948 22 C 5.972997 4.402597 3.774245 2.455061 2.421030 23 C 6.315557 5.195845 4.264203 1.438270 2.789985 24 C 5.539801 4.938929 3.765004 2.455280 2.421005 25 C 4.155580 3.758407 2.487114 3.722511 1.400322 26 C 3.861039 6.236417 5.759806 10.323022 6.779227 27 C 4.887420 7.253888 6.587838 10.602147 7.421247 28 C 6.137491 8.538860 7.937827 11.949935 8.802672 29 C 6.574788 8.973981 8.561669 12.972668 9.575912 30 C 5.854023 8.177954 7.946908 12.753188 9.093260 31 C 4.505914 6.812512 6.585295 11.492585 7.752410 32 H 6.796862 8.031374 7.134085 9.002350 7.239862 33 H 5.689089 7.595453 7.198226 11.306176 8.075112 34 H 2.495755 4.251713 3.235713 7.130250 3.835092 35 H 2.120687 4.258404 4.328387 9.804118 5.703488 36 H 3.489017 1.079843 2.209611 6.601050 2.936107 37 H 4.817820 2.735697 2.724585 4.588740 2.160616 38 H 6.861975 5.069182 4.649701 2.673011 3.405687 39 H 6.185314 5.879146 4.636414 2.673539 3.405715 40 H 3.775816 4.026438 2.685289 4.598116 2.150406 41 H 4.925980 7.182793 6.340582 9.870748 6.988738 42 H 7.640028 10.040764 9.639875 13.998079 10.649467 43 H 6.487400 8.717663 8.630122 13.626555 9.850475 44 H 3.344470 5.070739 4.941722 9.816762 6.062831 45 H 2.570046 3.921712 3.503689 8.052328 4.427455 46 H 2.756723 4.791993 4.175225 8.555572 5.070017 47 H 2.695584 4.495411 4.396739 9.427785 5.582183 48 H 3.437645 5.712034 5.399831 10.230728 6.521934 21 22 23 24 25 21 C 0.000000 22 C 1.385899 0.000000 23 C 2.407121 1.399929 0.000000 24 C 2.791228 2.428712 1.398969 0.000000 25 C 2.417012 2.791766 2.407508 1.386997 0.000000 26 C 8.038828 9.087842 9.051387 7.959248 6.743973 27 C 8.741466 9.660321 9.427659 8.222093 7.129163 28 C 10.123344 11.046308 10.796241 9.572469 8.499831 29 C 10.855522 11.877539 11.756350 10.591011 9.438296 30 C 10.304721 11.423982 11.463988 10.394795 9.156650 31 C 8.941427 10.081722 10.177126 9.156707 7.889411 32 H 8.036712 8.491081 8.202331 7.417510 6.902034 33 H 9.085990 10.059663 10.124406 9.230272 8.164675 34 H 5.158901 6.044802 5.876314 4.760643 3.579107 35 H 6.797612 8.069332 8.394866 7.546201 6.170091 36 H 2.925245 4.245465 5.260733 5.278798 4.282510 37 H 1.084704 2.135980 3.387053 3.875714 3.403522 38 H 2.149587 1.084022 2.156422 3.409077 3.875742 39 H 3.875335 3.409252 2.155493 1.084134 2.150613 40 H 3.397351 3.875536 3.392360 2.145579 1.083807 41 H 8.330315 9.134528 8.768135 7.507472 6.515745 42 H 11.934920 12.947386 12.800190 11.615537 10.482966 43 H 11.011607 12.182904 12.308731 11.288784 10.018658 44 H 7.008016 8.168886 8.489548 7.733571 6.498982 45 H 5.361456 6.453341 6.740460 6.028949 4.846393 46 H 6.427086 7.412714 7.281911 6.126343 4.894845 47 H 6.782184 7.935609 8.076784 7.110787 5.798490 48 H 7.826679 8.927569 8.917158 7.806355 6.524408 26 27 28 29 30 26 C 0.000000 27 C 1.394280 0.000000 28 C 2.403711 1.386437 0.000000 29 C 2.824249 2.432316 1.385535 0.000000 30 C 2.444283 2.791753 2.382469 1.391301 0.000000 31 C 1.394847 2.381577 2.719161 2.393173 1.384721 32 H 5.538676 5.469324 6.253995 7.026121 7.080589 33 H 3.040758 3.527980 3.896118 3.878297 3.430769 34 H 3.200028 3.616558 5.002546 5.883979 5.639309 35 H 2.742206 4.021565 4.969135 5.020712 4.064983 36 H 7.287411 8.327813 9.606286 10.007930 9.165389 37 H 8.325647 9.166983 10.530730 11.146666 10.472172 38 H 10.061258 10.678704 12.064837 12.864579 12.364403 39 H 8.197063 8.277885 9.580388 10.693456 10.637393 40 H 5.935461 6.204940 7.556148 8.546653 8.358096 41 H 2.150606 1.082302 2.147099 3.405966 3.873899 42 H 3.907237 3.405635 2.144990 1.083294 2.166062 43 H 3.410085 3.874729 3.381067 2.166582 1.083603 44 H 2.744350 3.987423 4.914141 4.965576 4.032137 45 H 3.457139 4.471192 5.688214 6.113034 5.416666 46 H 3.348434 3.696000 4.802947 5.519292 5.292332 47 H 4.008145 4.731885 5.658206 5.991775 5.437070 48 H 2.668094 3.178286 3.939896 4.283049 3.913493 31 32 33 34 35 31 C 0.000000 32 H 6.384084 0.000000 33 H 2.974952 4.164694 0.000000 34 H 4.434877 4.950594 4.913654 0.000000 35 H 2.795620 7.125588 4.725587 3.519470 0.000000 36 H 7.804140 8.852018 8.520800 5.292122 5.201299 37 H 9.090518 8.500535 9.250939 5.687364 6.804201 38 H 11.008655 9.258059 10.899630 7.068444 8.938409 39 H 9.471723 7.454616 9.516067 5.040953 8.089429 40 H 7.147007 6.510978 7.578131 2.789391 5.628837 41 H 3.371765 5.127105 4.113584 3.184787 4.515874 42 H 3.388288 7.785538 4.640252 6.936872 6.027624 43 H 2.134435 7.874673 3.947812 6.557151 4.533002 44 H 2.797592 5.164485 2.698394 3.628687 2.582978 45 H 4.098400 4.601384 3.800336 2.522953 3.094269 46 H 4.289960 7.314896 6.173111 2.630128 3.062832 47 H 4.443062 8.542969 6.760590 3.901450 2.515263 48 H 3.113482 7.776376 5.646302 3.729887 2.484007 36 37 38 39 40 36 H 0.000000 37 H 2.306260 0.000000 38 H 4.709922 2.464710 0.000000 39 H 6.293078 4.959785 4.301539 0.000000 40 H 4.752050 4.297720 4.959529 2.479700 0.000000 41 H 8.259559 8.868595 10.175923 7.458513 5.544016 42 H 11.070151 12.229772 13.938720 11.679086 9.572019 43 H 9.653107 11.093233 13.090021 11.585721 9.264495 44 H 5.957095 7.006146 8.970937 8.262753 6.072108 45 H 4.827807 5.469739 7.274307 6.601706 4.538871 46 H 5.805078 6.862777 8.440222 6.354349 4.009518 47 H 5.389061 6.970980 8.869448 7.527223 5.132045 48 H 6.710936 8.106307 9.919485 8.072010 5.681242 41 42 43 44 45 41 H 0.000000 42 H 4.286874 0.000000 43 H 4.956990 2.529352 0.000000 44 H 4.481416 5.962797 4.504096 0.000000 45 H 4.552171 7.168389 6.065497 1.778282 0.000000 46 H 3.524431 6.482598 6.129117 4.755756 4.375909 47 H 4.896955 6.912584 6.021787 4.917906 4.847833 48 H 3.517907 5.185908 4.624911 4.443493 4.751219 46 47 48 46 H 0.000000 47 H 1.776533 0.000000 48 H 1.775971 1.772972 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360596 0.0722591 0.0650558 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9100920032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000609 0.000335 -0.000240 Rot= 1.000000 -0.000008 -0.000008 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3582 3416. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1614 1397. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088375 A.U. after 7 cycles NFock= 7 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 0.000007162 0.000001797 -0.000002794 2 9 0.000001413 -0.000002206 0.000003241 3 9 0.000003817 0.000003028 -0.000003032 4 8 0.000015936 -0.000000843 0.000001082 5 7 -0.000026176 0.000009255 -0.000005150 6 7 0.000006915 0.000011604 0.000011517 7 7 0.000001788 -0.000011321 0.000007787 8 7 -0.000015669 0.000002075 0.000000795 9 7 -0.000013458 0.000006136 -0.000011836 10 6 0.000005991 0.000007293 -0.000006393 11 6 -0.000016953 -0.000010959 0.000012453 12 6 0.000012756 -0.000021464 -0.000016179 13 6 -0.000021407 0.000010810 -0.000000067 14 6 0.000025130 0.000009060 0.000004179 15 6 -0.000005733 -0.000000716 0.000003798 16 6 -0.000004133 -0.000014839 0.000004476 17 6 -0.000002131 -0.000007725 -0.000001538 18 6 0.000005696 -0.000000447 0.000001704 19 6 0.000024015 -0.000005792 0.000017458 20 6 0.000003383 -0.000000361 0.000000549 21 6 0.000005264 -0.000006901 -0.000008136 22 6 0.000000218 0.000000938 -0.000013059 23 6 -0.000004100 -0.000000750 0.000000440 24 6 -0.000011986 0.000007008 0.000000288 25 6 0.000002838 0.000001240 0.000003673 26 6 0.000001015 -0.000001769 -0.000007277 27 6 0.000009029 -0.000005208 0.000003445 28 6 -0.000015933 0.000007276 0.000009172 29 6 0.000014676 0.000001202 -0.000012420 30 6 0.000002129 -0.000003801 0.000008658 31 6 -0.000007697 0.000006726 -0.000000121 32 1 -0.000001294 0.000004447 0.000002531 33 1 0.000001213 0.000007806 -0.000000920 34 1 0.000001227 -0.000003693 0.000002519 35 1 -0.000004398 0.000005394 -0.000001863 36 1 -0.000000597 -0.000003241 -0.000002954 37 1 -0.000002081 -0.000001741 0.000001294 38 1 0.000000647 -0.000002198 0.000001401 39 1 0.000003799 0.000000539 0.000000956 40 1 0.000002917 0.000000439 -0.000001314 41 1 -0.000001473 0.000006152 -0.000000159 42 1 -0.000001016 0.000000937 0.000003499 43 1 -0.000003544 -0.000000501 0.000000464 44 1 -0.000008955 0.000003310 -0.000007399 45 1 0.000000819 -0.000001156 0.000003334 46 1 0.000003374 0.000002488 -0.000001740 47 1 0.000001523 -0.000004856 -0.000002361 48 1 0.000004045 -0.000004468 -0.000003999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026176 RMS 0.000007792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019286 RMS 0.000004475 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= -6.13D-08 DEPred=-6.62D-08 R= 9.27D-01 Trust test= 9.27D-01 RLast= 4.28D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00291 0.00306 0.00704 0.00925 Eigenvalues --- 0.01040 0.01103 0.01252 0.01444 0.01633 Eigenvalues --- 0.01755 0.01794 0.01869 0.02093 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02191 Eigenvalues --- 0.02204 0.02209 0.02215 0.02220 0.02233 Eigenvalues --- 0.02242 0.02262 0.02266 0.02271 0.02327 Eigenvalues --- 0.02374 0.02460 0.02508 0.02606 0.02983 Eigenvalues --- 0.03733 0.04510 0.04842 0.05027 0.05478 Eigenvalues --- 0.05614 0.05661 0.05869 0.06032 0.06612 Eigenvalues --- 0.07027 0.08211 0.08451 0.09401 0.12652 Eigenvalues --- 0.15516 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16022 0.16078 0.16322 0.16625 0.17460 Eigenvalues --- 0.18585 0.19396 0.20626 0.22028 0.22250 Eigenvalues --- 0.22670 0.23009 0.23254 0.23540 0.24004 Eigenvalues --- 0.24235 0.24579 0.24705 0.24807 0.24995 Eigenvalues --- 0.24999 0.25103 0.25203 0.25956 0.26030 Eigenvalues --- 0.26823 0.28231 0.29109 0.29455 0.30680 Eigenvalues --- 0.31015 0.33056 0.34131 0.34542 0.34583 Eigenvalues --- 0.34620 0.34658 0.34866 0.35113 0.35356 Eigenvalues --- 0.35435 0.35493 0.35540 0.35542 0.35573 Eigenvalues --- 0.35619 0.35766 0.35836 0.36075 0.36795 Eigenvalues --- 0.37952 0.39577 0.39923 0.41939 0.42537 Eigenvalues --- 0.42948 0.43452 0.44596 0.45805 0.46716 Eigenvalues --- 0.46800 0.46995 0.47100 0.47187 0.47342 Eigenvalues --- 0.47827 0.48165 0.49610 0.50086 0.52847 Eigenvalues --- 0.53325 0.53622 0.54226 0.56137 0.60206 Eigenvalues --- 0.64886 0.68465 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.51303956D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01662 0.08368 -0.09911 -0.01873 0.01754 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026831 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 3.27781 -0.00001 -0.00001 -0.00002 -0.00002 3.27778 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55825 -0.00000 -0.00001 -0.00000 -0.00001 2.55824 R4 2.53866 0.00000 0.00001 0.00002 0.00003 2.53869 R5 2.65504 0.00002 0.00001 0.00004 0.00006 2.65510 R6 1.84094 0.00000 -0.00000 0.00001 0.00001 1.84094 R7 2.54743 0.00002 0.00001 0.00003 0.00003 2.54746 R8 2.54256 -0.00001 -0.00001 -0.00002 -0.00003 2.54253 R9 2.73895 -0.00001 0.00001 -0.00001 0.00000 2.73896 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56917 -0.00001 0.00000 -0.00002 -0.00002 2.56916 R12 2.49489 0.00001 0.00001 0.00000 0.00001 2.49490 R13 2.45948 -0.00001 0.00000 -0.00002 -0.00002 2.45946 R14 2.61012 -0.00000 0.00000 -0.00001 -0.00001 2.61011 R15 2.18801 -0.00002 0.00000 -0.00001 -0.00001 2.18800 R16 2.04217 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92944 -0.00002 -0.00001 -0.00005 -0.00006 2.92938 R19 2.06219 0.00001 0.00000 0.00002 0.00002 2.06221 R20 2.06259 0.00000 -0.00000 0.00001 0.00001 2.06259 R21 2.94809 -0.00001 0.00001 -0.00003 -0.00002 2.94807 R22 2.87994 -0.00000 -0.00002 0.00000 -0.00002 2.87992 R23 2.89992 0.00000 -0.00001 0.00001 -0.00000 2.89992 R24 2.84708 0.00001 -0.00001 0.00001 0.00000 2.84708 R25 2.06554 0.00001 -0.00000 0.00002 0.00002 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00001 2.06346 R27 2.06369 0.00000 0.00000 0.00001 0.00001 2.06370 R28 2.06415 0.00000 -0.00000 0.00001 0.00000 2.06415 R29 2.58322 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78602 -0.00000 0.00000 -0.00001 -0.00000 2.78601 R32 2.71794 0.00001 0.00000 0.00002 0.00003 2.71796 R33 2.64741 -0.00001 -0.00001 -0.00001 -0.00002 2.64739 R34 2.64623 -0.00000 -0.00001 -0.00000 -0.00001 2.64621 R35 2.61897 -0.00000 0.00001 -0.00001 -0.00000 2.61897 R36 2.04979 0.00000 -0.00000 0.00001 0.00001 2.04980 R37 2.64548 -0.00001 -0.00001 -0.00001 -0.00002 2.64546 R38 2.04851 0.00000 -0.00000 0.00001 0.00000 2.04851 R39 2.64367 -0.00000 -0.00001 -0.00000 -0.00001 2.64366 R40 2.62105 -0.00000 0.00001 -0.00001 -0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00001 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63481 -0.00000 0.00000 0.00000 0.00000 2.63481 R44 2.63588 -0.00000 -0.00000 0.00001 0.00000 2.63588 R45 2.61999 0.00000 -0.00001 -0.00000 -0.00001 2.61998 R46 2.04525 -0.00000 0.00000 -0.00001 -0.00001 2.04524 R47 2.61828 -0.00001 -0.00000 -0.00001 -0.00001 2.61827 R48 2.62918 0.00001 -0.00000 0.00001 0.00001 2.62919 R49 2.04713 -0.00000 -0.00000 -0.00001 -0.00001 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0.00002 -0.00002 -0.00001 -0.00130 D116 3.13948 0.00000 0.00000 0.00001 0.00001 3.13950 D117 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00009 D118 3.14047 0.00000 -0.00001 0.00003 0.00002 3.14049 D119 -3.14070 -0.00000 0.00000 -0.00001 -0.00001 -3.14070 D120 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D121 3.13044 -0.00000 -0.00000 -0.00002 -0.00002 3.13042 D122 0.00138 -0.00000 -0.00001 -0.00002 -0.00003 0.00136 D123 -0.00999 -0.00000 0.00001 -0.00003 -0.00003 -0.01002 D124 -3.13905 -0.00000 -0.00000 -0.00003 -0.00003 -3.13908 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001414 0.000006 NO RMS Displacement 0.000268 0.000004 NO Predicted change in Energy=-1.735595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962979 7.944695 6.661970 2 9 0 -2.015862 10.801035 2.890884 3 9 0 2.345849 9.538087 -0.061166 4 8 0 1.107439 8.410595 4.436650 5 7 0 1.135566 11.166872 5.059017 6 7 0 2.180048 10.896525 5.867246 7 7 0 2.709074 12.546493 4.417473 8 7 0 -0.482130 7.355625 6.490007 9 7 0 3.711223 4.228655 12.043357 10 6 0 3.096456 11.747978 5.447354 11 6 0 1.469869 12.146577 4.199567 12 6 0 -0.086474 10.391406 5.136550 13 6 0 -0.045174 9.172056 4.180269 14 6 0 -1.329489 8.305764 4.364196 15 6 0 -1.301193 7.077070 3.445273 16 6 0 -1.462022 7.858899 5.796894 17 6 0 -2.194781 7.254678 8.033955 18 6 0 -0.875659 7.013189 7.768917 19 6 0 2.937463 4.701651 11.323525 20 6 0 0.107745 6.425843 8.697080 21 6 0 -0.142285 6.376121 10.074628 22 6 0 0.780062 5.808697 10.939508 23 6 0 1.975634 5.288655 10.429670 24 6 0 2.241798 5.340802 9.057249 25 6 0 1.309904 5.907305 8.200276 26 6 0 0.058618 9.665451 2.742102 27 6 0 1.172839 9.357011 1.962744 28 6 0 1.261888 9.848237 0.669314 29 6 0 0.280964 10.646176 0.102945 30 6 0 -0.835485 10.960081 0.871541 31 6 0 -0.924278 10.467889 2.162787 32 1 0 4.075170 11.799271 5.902704 33 1 0 0.786515 12.530292 3.454264 34 1 0 0.981226 7.981529 5.302102 35 1 0 -2.195547 8.925049 4.116849 36 1 0 -2.751400 7.049533 8.936256 37 1 0 -1.055814 6.798607 10.479053 38 1 0 0.585498 5.773293 12.005341 39 1 0 3.170575 4.936818 8.670573 40 1 0 1.505246 5.945419 7.134898 41 1 0 1.964659 8.741594 2.369742 42 1 0 0.393535 11.009398 -0.911408 43 1 0 -1.636017 11.580299 0.485953 44 1 0 -0.933805 11.037668 4.901475 45 1 0 -0.172643 10.050676 6.169895 46 1 0 -0.412389 6.478159 3.654217 47 1 0 -2.188274 6.461580 3.609169 48 1 0 -1.280523 7.383703 2.397098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824604 0.000000 3 F 8.713387 5.416102 0.000000 4 O 4.662341 4.225944 4.799505 0.000000 5 N 5.454352 3.842672 5.507631 2.825809 0.000000 6 N 5.982944 5.145241 6.084317 3.062179 1.348060 7 N 7.641106 5.263279 5.407462 4.435229 2.188804 8 N 2.555619 5.213143 7.461800 2.802849 4.380670 9 N 9.344157 12.639756 13.288107 9.062577 10.176142 10 C 7.256515 5.793792 5.982543 4.014453 2.081725 11 C 6.585543 3.958971 5.072022 3.761000 1.345449 12 C 4.072786 2.988870 5.801775 2.416381 1.449393 13 C 4.022294 2.863511 4.882698 1.405016 2.479039 14 C 2.842257 2.977941 5.883074 2.440258 3.839949 15 C 3.723097 3.832234 5.626068 2.926197 5.026773 16 C 1.734529 4.172265 7.185849 2.959183 4.270200 17 C 1.717147 6.249787 9.558361 5.018107 5.936895 18 C 2.539674 6.280370 8.835351 4.121823 5.351791 19 C 8.189178 11.525942 12.383550 8.033324 9.180957 20 C 3.984712 7.573898 9.560442 4.805195 6.063768 21 C 4.697124 8.642703 10.905189 6.122719 7.052697 22 C 6.072082 9.875271 11.720703 7.011720 7.963454 23 C 6.755740 10.156361 11.324856 6.812970 8.006439 24 C 6.293436 9.271778 10.038602 5.662185 7.152112 25 C 4.977436 7.949776 9.083346 4.524636 6.128698 26 C 5.239887 2.369632 3.620215 2.355034 2.963474 27 C 6.417348 3.621390 2.346264 2.649565 3.586627 28 C 7.575283 4.072695 1.343416 4.035281 4.585221 29 C 7.800127 3.615521 2.349158 4.945895 5.056097 30 C 6.866430 2.344426 3.607339 4.794250 4.632792 31 C 5.546662 1.353760 4.062540 3.678422 3.622111 32 H 8.060384 6.867910 6.608422 4.737073 3.122981 33 H 6.736154 3.340814 4.872685 4.247349 2.134475 34 H 4.172212 4.769289 5.748888 0.974184 3.198331 35 H 2.833318 2.248244 6.201283 3.358074 4.124290 36 H 2.453255 7.152713 10.636186 6.081906 6.862504 37 H 4.418248 8.632579 11.409307 6.617311 7.297991 38 H 6.771875 10.729333 12.762174 8.031990 8.811622 39 H 7.120555 9.731031 9.904298 5.852329 7.483193 40 H 4.917906 7.347575 8.086854 3.676395 5.631120 41 H 6.583304 4.511922 2.586314 2.261967 3.715047 42 H 8.832590 4.506222 2.588281 5.988753 6.018421 43 H 7.288459 2.556410 4.508351 5.760346 5.363349 44 H 4.096751 2.295499 6.134548 3.359204 2.079377 45 H 3.530335 3.835675 6.740302 2.707880 2.047280 46 H 4.207472 4.673442 5.547532 2.579998 5.133581 47 H 3.481292 4.401879 6.595038 3.917284 5.940517 48 H 4.618929 3.530256 4.882111 3.304034 5.218780 6 7 8 9 10 6 N 0.000000 7 N 2.259227 0.000000 8 N 4.473588 6.436170 0.000000 9 N 9.216796 11.328939 7.629014 0.000000 10 C 1.319502 1.359539 5.760743 10.021249 0.000000 11 C 2.201849 1.320244 5.657705 11.368474 2.088453 12 C 2.434376 3.602300 3.347290 10.005298 3.473893 13 C 3.281966 4.362221 2.970731 10.018777 4.255669 14 C 4.613897 5.856331 2.477872 10.049931 5.710609 15 C 5.707296 6.851423 3.165258 10.352045 6.720493 16 C 4.743078 6.424514 1.301491 8.885913 6.002236 17 C 6.090714 8.070318 2.308060 7.753258 7.407931 18 C 5.294714 7.395941 1.381209 6.860318 6.601938 19 C 8.289820 10.454055 6.488458 1.157838 9.176350 20 C 5.682376 7.908497 2.466500 5.386117 6.915074 21 C 6.597676 8.843480 3.731546 4.830842 7.794739 22 C 7.319412 9.573711 4.876903 3.508093 8.414541 23 C 7.232268 9.453077 5.082708 2.596123 8.234232 24 C 6.406714 8.582998 4.250886 3.508977 7.403627 25 C 5.576064 7.768275 2.869501 4.832544 6.699538 26 C 3.972725 4.258191 4.435594 11.376011 4.569876 27 C 4.316215 4.307958 5.219250 11.591471 4.643224 28 C 5.381490 4.839797 6.567737 12.920829 5.459334 29 C 6.074237 5.303024 7.225274 13.983014 6.140331 30 C 5.835628 5.258729 6.684618 13.812825 6.084325 31 C 4.852174 4.754519 5.348506 12.571460 5.347272 32 H 2.099451 2.151853 6.392174 9.754707 1.080674 33 H 3.230110 2.150411 6.132076 12.298114 3.149643 34 H 3.202150 4.960537 1.986021 8.184221 4.322203 35 H 5.108468 6.104141 3.321260 10.944204 6.143653 36 H 6.966875 8.969545 3.350734 7.705643 8.273164 37 H 6.966527 9.162714 4.068399 5.637051 8.188750 38 H 8.152687 10.390455 5.836310 3.486762 9.220031 39 H 6.660172 8.729777 4.893644 3.488476 7.535684 40 H 5.155167 7.239322 2.520760 5.648592 6.248956 41 H 4.113716 4.384589 4.988413 10.816466 4.448709 42 H 7.011029 6.010105 8.300469 14.993715 6.948751 43 H 6.632362 5.938871 7.431553 14.704192 6.858565 44 H 3.263237 3.972578 4.035453 10.906210 4.128623 45 H 2.518375 4.195757 2.731584 9.136625 3.753653 46 H 5.580339 6.866642 2.969262 9.614683 6.580146 47 H 6.621925 7.852614 3.465468 10.532120 7.697617 48 H 6.029709 6.830314 4.170146 11.310268 6.892670 11 12 13 14 15 11 C 0.000000 12 C 2.526017 0.000000 13 C 3.338188 1.550159 0.000000 14 C 4.755559 2.547845 1.560050 0.000000 15 C 5.826460 3.914177 2.550837 1.534572 0.000000 16 C 5.434300 2.956649 2.518992 1.506611 2.483394 17 C 7.215459 4.762244 4.811242 3.914159 4.678252 18 C 6.677831 4.354827 4.269521 3.669991 4.345003 19 C 10.408243 8.932870 8.939058 8.923495 9.256115 20 C 7.403364 5.332991 5.288351 4.936965 5.476375 21 C 8.391277 6.364765 6.524581 6.143452 6.766295 22 C 9.277465 7.444894 7.594770 7.343043 7.880606 23 C 9.279066 7.635934 7.630170 7.537689 7.919459 24 C 8.397114 6.804509 6.610120 6.600745 6.860152 25 C 7.413485 5.607446 5.353064 5.237796 5.549435 26 C 3.204968 2.506281 1.523987 2.531162 3.007200 27 C 3.587935 3.567756 2.536765 3.624050 3.676528 28 C 4.217619 4.697798 3.806893 4.769341 4.685584 29 C 4.521837 5.053424 4.347868 5.121460 5.139348 30 C 4.218790 4.367460 3.843085 4.414530 4.681747 31 C 3.563483 3.090474 2.553868 3.112103 3.644790 32 H 3.131914 4.459637 5.181339 6.616792 7.565939 33 H 1.081521 2.857801 3.535044 4.811661 5.839198 34 H 4.336125 2.641003 1.931156 2.514796 3.078197 35 H 4.880610 2.763726 2.165443 1.093047 2.160072 36 H 8.138500 5.719066 5.869258 4.950119 5.679327 37 H 8.626227 6.510773 6.806566 6.303800 7.043565 38 H 10.115876 8.304144 8.554595 8.274519 8.861952 39 H 8.652336 7.269816 6.959965 7.081332 7.202857 40 H 6.860887 5.127745 4.641640 4.613430 4.771799 41 H 3.897049 3.818934 2.739112 3.875462 3.820104 42 H 5.345442 6.098370 5.430788 6.173366 6.108680 43 H 4.874231 5.044066 4.688111 5.085009 5.398959 44 H 2.738613 1.091276 2.188678 2.812211 4.235780 45 H 3.312527 1.091478 2.178723 2.764698 4.188021 46 H 5.997604 4.197264 2.769234 2.164551 1.091936 47 H 6.785998 4.711049 3.502245 2.169930 1.092064 48 H 5.787790 4.239885 2.811404 2.173033 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224392 1.366984 0.000000 19 C 7.737398 6.609020 5.702486 0.000000 20 C 3.595678 2.535415 1.474295 4.228280 0.000000 21 C 4.715861 3.024723 2.501999 3.721349 1.400937 22 C 5.973002 4.402590 3.774237 2.455075 2.421026 23 C 6.315557 5.195870 4.264211 1.438285 2.789996 24 C 5.539767 4.938956 3.764999 2.455294 2.420996 25 C 4.155543 3.758443 2.487113 3.722531 1.400315 26 C 3.861053 6.236452 5.759882 10.323172 6.779325 27 C 4.887488 7.253983 6.587981 10.602382 7.421419 28 C 6.137526 8.538913 7.937945 11.950193 8.802833 29 C 6.574798 8.973989 8.561746 12.972886 9.576031 30 C 5.853971 8.177889 7.946909 12.753315 9.093298 31 C 4.505855 6.812453 6.585288 11.492679 7.752432 32 H 6.796927 8.031677 7.134426 9.003104 7.240355 33 H 5.689089 7.595642 7.198435 11.306611 8.075404 34 H 2.495860 4.251864 3.235873 7.130357 3.835232 35 H 2.120681 4.258387 4.328385 9.804135 5.703482 36 H 3.489006 1.079842 2.209617 6.601118 2.936137 37 H 4.817866 2.735644 2.724581 4.588749 2.160613 38 H 6.861990 5.069158 4.649689 2.673019 3.405680 39 H 6.185269 5.879184 4.636411 2.673537 3.405705 40 H 3.775757 4.026495 2.685297 4.598130 2.150403 41 H 4.926121 7.182978 6.340811 9.871054 6.988995 42 H 7.640030 10.040758 9.639947 13.998315 10.649587 43 H 6.487310 8.717543 8.630076 13.626646 9.850469 44 H 3.344452 5.070848 4.941865 9.817054 6.063034 45 H 2.570119 3.921908 3.503916 8.052623 4.427720 46 H 2.756672 4.791869 4.175120 8.555453 5.069886 47 H 2.695568 4.495306 4.396673 9.427715 5.582098 48 H 3.437640 5.711976 5.399781 10.230635 6.521852 21 22 23 24 25 21 C 0.000000 22 C 1.385898 0.000000 23 C 2.407118 1.399918 0.000000 24 C 2.791200 2.428682 1.398965 0.000000 25 C 2.416989 2.791747 2.407514 1.386996 0.000000 26 C 8.039029 9.088042 9.051519 7.959268 6.743963 27 C 8.741734 9.660596 9.427876 8.222203 7.129240 28 C 10.123597 11.046581 10.796471 9.572599 8.499920 29 C 10.855734 11.877769 11.756538 10.591101 9.438346 30 C 10.304854 11.424129 11.464087 10.394796 9.156614 31 C 8.941550 10.081850 10.177196 9.156674 7.889345 32 H 8.037563 8.492003 8.203023 7.417832 6.902231 33 H 9.086566 10.060256 10.124801 9.230387 8.164711 34 H 5.159129 6.044999 5.876425 4.760631 3.579084 35 H 6.797650 8.069361 8.394869 7.546153 6.170036 36 H 2.925210 4.245459 5.260782 5.278866 4.282586 37 H 1.084707 2.135974 3.387045 3.875690 3.403508 38 H 2.149586 1.084024 2.156407 3.409050 3.875725 39 H 3.875307 3.409222 2.155480 1.084135 2.150610 40 H 3.397334 3.875519 3.392364 2.145579 1.083809 41 H 8.330663 9.134881 8.768429 7.507659 6.515905 42 H 11.935131 12.947622 12.800390 11.615644 10.483027 43 H 11.011693 12.183007 12.308791 11.288751 10.018587 44 H 7.008426 8.169292 8.489813 7.733640 6.498995 45 H 5.361922 6.453778 6.740744 6.029035 4.846433 46 H 6.426900 7.412530 7.281782 6.126259 4.894775 47 H 6.782001 7.935437 8.076703 7.110785 5.798511 48 H 7.826575 8.927454 8.917062 7.806267 6.524334 26 27 28 29 30 26 C 0.000000 27 C 1.394282 0.000000 28 C 2.403689 1.386432 0.000000 29 C 2.824253 2.432332 1.385529 0.000000 30 C 2.444276 2.791759 2.382449 1.391307 0.000000 31 C 1.394847 2.381590 2.719145 2.393187 1.384721 32 H 5.538528 5.469135 6.253756 7.025868 7.080351 33 H 3.040448 3.527547 3.895555 3.877733 3.430292 34 H 3.200063 3.616626 5.002609 5.884041 5.639333 35 H 2.742150 4.021540 4.969068 5.020638 4.064867 36 H 7.287440 8.327904 9.606329 10.007920 9.165301 37 H 8.325933 9.167325 10.531048 11.146945 10.472378 38 H 10.061515 10.679034 12.065164 12.864865 12.364605 39 H 8.197013 8.277924 9.580463 10.693496 10.637345 40 H 5.935320 6.204887 7.556122 8.546598 8.357959 41 H 2.150618 1.082296 2.147092 3.405970 3.873900 42 H 3.907237 3.405649 2.144997 1.083289 2.166063 43 H 3.410079 3.874738 3.381052 2.166587 1.083605 44 H 2.744226 3.987316 4.913960 4.965361 4.031880 45 H 3.457115 4.471198 5.688168 6.112958 5.416542 46 H 3.348526 3.696189 4.803152 5.519477 5.292439 47 H 4.008131 4.731947 5.658252 5.991794 5.437017 48 H 2.668089 3.178300 3.939926 4.283119 3.913548 31 32 33 34 35 31 C 0.000000 32 H 6.383889 0.000000 33 H 2.974598 4.164673 0.000000 34 H 4.434889 4.950593 4.913620 0.000000 35 H 2.795504 7.125470 4.725409 3.519509 0.000000 36 H 7.804065 8.852373 8.521020 5.292276 5.201271 37 H 9.090722 8.501565 9.251705 5.687676 6.804292 38 H 11.008839 9.259179 10.900383 7.068685 8.938461 39 H 9.471634 7.454707 9.516011 5.040844 8.089355 40 H 7.146832 6.510791 7.577874 2.789172 5.628737 41 H 3.371778 5.126936 4.113204 3.184898 4.515901 42 H 3.388294 7.785272 4.639682 6.936936 6.027539 43 H 2.134432 7.874439 3.947406 6.557164 4.532862 44 H 2.797347 5.164526 2.698489 3.628750 2.582787 45 H 4.098285 4.601401 3.800411 2.523063 3.094216 46 H 4.290028 7.314924 6.172978 2.630173 3.062834 47 H 4.442997 8.542949 6.760372 3.901538 2.515248 48 H 3.113522 7.776243 5.646027 3.729873 2.484061 36 37 38 39 40 36 H 0.000000 37 H 2.306121 0.000000 38 H 4.709878 2.464697 0.000000 39 H 6.293166 4.959761 4.301510 0.000000 40 H 4.752157 4.297713 4.959514 2.479697 0.000000 41 H 8.259746 8.869013 10.176329 7.458621 5.544038 42 H 11.070124 12.230044 13.939012 11.679150 9.571981 43 H 9.652956 11.093388 13.090178 11.585645 9.264333 44 H 5.957208 7.006704 8.971445 8.262711 6.071914 45 H 4.828001 5.470355 7.274834 6.601670 4.538687 46 H 5.804945 6.862585 8.440017 6.354306 4.009523 47 H 5.388939 6.970750 8.869231 7.527282 5.132180 48 H 6.710868 8.106221 9.919364 8.071927 5.681189 41 42 43 44 45 41 H 0.000000 42 H 4.286877 0.000000 43 H 4.956993 2.529353 0.000000 44 H 4.481375 5.962570 4.503819 0.000000 45 H 4.552244 7.168302 6.065345 1.778316 0.000000 46 H 3.524680 6.482790 6.129192 4.755696 4.375956 47 H 4.897091 6.912597 6.021691 4.917757 4.847855 48 H 3.517928 5.185976 4.624962 4.443374 4.751225 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775954 1.772975 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360726 0.0722564 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118748843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000434 0.000024 0.000041 Rot= 1.000000 0.000001 -0.000005 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1280 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 2.66D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000002300 -0.000009044 -0.000003343 2 9 -0.000004869 0.000001891 -0.000001204 3 9 -0.000003288 0.000004464 0.000003513 4 8 0.000002258 0.000006076 -0.000000956 5 7 -0.000022524 0.000002725 0.000011541 6 7 0.000005252 -0.000000455 -0.000007977 7 7 -0.000006909 -0.000001274 0.000011444 8 7 -0.000003508 -0.000001850 -0.000003060 9 7 -0.000000749 0.000001391 -0.000002137 10 6 0.000007857 0.000010803 0.000003306 11 6 -0.000000838 -0.000009053 -0.000007587 12 6 0.000005595 0.000005902 -0.000002188 13 6 -0.000005667 -0.000008164 0.000007672 14 6 0.000010000 0.000008328 0.000002178 15 6 -0.000006332 -0.000002835 -0.000000829 16 6 0.000002181 -0.000000249 0.000002515 17 6 0.000001883 0.000002683 0.000002731 18 6 0.000000590 -0.000005618 -0.000002331 19 6 0.000002129 0.000001677 0.000001885 20 6 -0.000000910 0.000000258 -0.000002733 21 6 0.000001144 -0.000004440 0.000001758 22 6 -0.000005481 0.000002289 -0.000003335 23 6 0.000006433 -0.000003602 0.000001974 24 6 -0.000004878 0.000004079 -0.000003406 25 6 0.000007545 -0.000000861 -0.000000633 26 6 0.000004973 -0.000002620 -0.000006680 27 6 -0.000000847 -0.000001121 0.000006145 28 6 0.000003922 0.000003105 -0.000006225 29 6 0.000002868 0.000001205 -0.000001057 30 6 -0.000000733 -0.000000573 0.000005214 31 6 -0.000000278 0.000001620 -0.000007584 32 1 -0.000002217 0.000003088 0.000003507 33 1 -0.000001289 0.000003208 0.000000369 34 1 -0.000002595 0.000000854 -0.000002579 35 1 0.000001178 -0.000000818 -0.000000646 36 1 -0.000000987 -0.000002678 -0.000001891 37 1 -0.000000040 -0.000002792 0.000000051 38 1 -0.000000278 -0.000001765 0.000000676 39 1 0.000003738 0.000000955 -0.000000171 40 1 0.000002851 -0.000000173 0.000000483 41 1 0.000000339 0.000002896 0.000002147 42 1 0.000000780 0.000001360 0.000001336 43 1 -0.000002123 -0.000000347 0.000000870 44 1 -0.000004712 -0.000002829 0.000001555 45 1 -0.000002524 -0.000003207 0.000000048 46 1 0.000005786 0.000000223 -0.000000192 47 1 0.000004737 -0.000002135 -0.000001913 48 1 0.000002837 -0.000002577 -0.000002261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022524 RMS 0.000004415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009639 RMS 0.000002464 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.46D-08 DEPred=-1.74D-08 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.15D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00287 0.00310 0.00673 0.00808 Eigenvalues --- 0.00995 0.01109 0.01257 0.01405 0.01626 Eigenvalues --- 0.01740 0.01794 0.01872 0.02095 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02201 Eigenvalues --- 0.02208 0.02210 0.02215 0.02220 0.02233 Eigenvalues --- 0.02244 0.02262 0.02267 0.02276 0.02372 Eigenvalues --- 0.02418 0.02466 0.02510 0.02832 0.03107 Eigenvalues --- 0.04160 0.04542 0.04853 0.05021 0.05507 Eigenvalues --- 0.05605 0.05666 0.05867 0.06557 0.06664 Eigenvalues --- 0.07027 0.08260 0.08464 0.09465 0.12671 Eigenvalues --- 0.15371 0.15819 0.15957 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16012 0.16028 0.16241 0.16759 0.17174 Eigenvalues --- 0.18800 0.19294 0.20752 0.22015 0.22260 Eigenvalues --- 0.22629 0.22940 0.23263 0.23538 0.23949 Eigenvalues --- 0.24218 0.24614 0.24740 0.24795 0.24993 Eigenvalues --- 0.25020 0.25112 0.25264 0.25964 0.25985 Eigenvalues --- 0.27960 0.28994 0.29272 0.29477 0.30652 Eigenvalues --- 0.31518 0.33060 0.34509 0.34540 0.34579 Eigenvalues --- 0.34656 0.34720 0.34845 0.35107 0.35356 Eigenvalues --- 0.35415 0.35493 0.35540 0.35551 0.35598 Eigenvalues --- 0.35615 0.35760 0.35798 0.36079 0.36705 Eigenvalues --- 0.38022 0.39735 0.39917 0.41941 0.42531 Eigenvalues --- 0.42952 0.43427 0.45320 0.45800 0.46600 Eigenvalues --- 0.46724 0.46923 0.47151 0.47260 0.47691 Eigenvalues --- 0.47769 0.48132 0.49950 0.50992 0.52606 Eigenvalues --- 0.53543 0.53660 0.54529 0.56209 0.60129 Eigenvalues --- 0.64845 0.67584 1.29725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.60472466D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30748 -0.30981 0.00233 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020681 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27778 0.00000 -0.00001 -0.00000 -0.00001 3.27778 R2 3.24494 0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53869 -0.00001 0.00001 -0.00000 0.00000 2.53869 R5 2.65510 -0.00000 0.00002 -0.00000 0.00002 2.65511 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54746 0.00001 0.00001 0.00001 0.00002 2.54749 R8 2.54253 0.00000 -0.00001 0.00000 -0.00001 2.54252 R9 2.73896 -0.00000 0.00000 -0.00001 -0.00000 2.73895 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56916 -0.00001 -0.00001 -0.00001 -0.00001 2.56914 R12 2.49490 0.00000 0.00000 0.00001 0.00001 2.49491 R13 2.45946 -0.00000 -0.00000 -0.00000 -0.00001 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00001 2.61010 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18799 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00002 -0.00001 -0.00002 2.92935 R19 2.06221 0.00000 0.00001 0.00000 0.00001 2.06222 R20 2.06259 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94807 -0.00001 -0.00001 -0.00002 -0.00003 2.94804 R22 2.87992 0.00001 -0.00001 0.00002 0.00001 2.87993 R23 2.89992 0.00000 -0.00000 0.00001 0.00001 2.89993 R24 2.84708 0.00000 0.00000 -0.00000 0.00000 2.84708 R25 2.06556 -0.00000 0.00001 0.00000 0.00001 2.06557 R26 2.06346 0.00000 -0.00000 0.00001 0.00000 2.06346 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78602 R32 2.71796 -0.00000 0.00001 -0.00000 0.00001 2.71797 R33 2.64739 0.00000 -0.00001 0.00000 -0.00000 2.64738 R34 2.64621 0.00000 -0.00000 0.00001 0.00000 2.64621 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64546 0.00000 -0.00001 0.00000 -0.00000 2.64546 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63481 -0.00000 0.00000 -0.00001 -0.00001 2.63481 R44 2.63588 0.00001 0.00000 0.00001 0.00001 2.63589 R45 2.61998 0.00000 -0.00000 0.00001 0.00000 2.61998 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61827 -0.00000 -0.00000 -0.00000 -0.00001 2.61826 R48 2.62919 0.00000 0.00000 0.00000 0.00001 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61674 -0.00000 -0.00000 -0.00001 -0.00001 2.61674 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86975 -0.00000 0.00001 -0.00001 -0.00000 1.86975 A3 1.91399 -0.00001 -0.00000 -0.00002 -0.00002 1.91397 A4 2.11052 0.00001 -0.00000 0.00001 0.00001 2.11053 A5 2.25654 0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79047 0.00001 -0.00000 0.00002 0.00002 1.79049 A7 1.78704 0.00001 -0.00000 0.00002 0.00002 1.78706 A8 1.95462 0.00000 0.00000 0.00001 0.00001 1.95463 A9 2.00663 -0.00001 0.00000 -0.00002 -0.00002 2.00661 A10 2.12413 0.00000 0.00000 0.00001 0.00001 2.12414 A11 2.15240 0.00000 -0.00000 0.00001 0.00001 2.15241 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92662 A13 2.14308 0.00000 0.00002 0.00001 0.00003 2.14311 A14 2.21346 -0.00000 -0.00002 -0.00002 -0.00003 2.21343 A15 1.94485 0.00000 0.00001 0.00001 0.00002 1.94487 A16 1.90317 0.00000 -0.00001 0.00003 0.00002 1.90319 A17 1.85900 0.00000 -0.00001 -0.00000 -0.00001 1.85899 A18 1.93224 -0.00000 -0.00002 0.00000 -0.00001 1.93223 A19 1.91834 -0.00000 0.00001 -0.00003 -0.00002 1.91832 A20 1.90447 -0.00000 0.00001 -0.00001 0.00000 1.90447 A21 1.91303 -0.00000 0.00001 -0.00002 -0.00002 1.91301 A22 1.93146 0.00000 0.00001 0.00001 0.00001 1.93148 A23 1.86689 -0.00000 0.00001 -0.00002 -0.00002 1.86688 A24 1.91998 -0.00000 -0.00001 -0.00001 -0.00002 1.91996 A25 1.90636 0.00000 -0.00001 0.00003 0.00002 1.90639 A26 1.92528 0.00000 -0.00000 0.00002 0.00001 1.92529 A27 1.93781 0.00000 0.00001 0.00001 0.00002 1.93783 A28 1.92755 0.00000 0.00002 -0.00000 0.00001 1.92757 A29 1.88704 -0.00000 -0.00001 0.00001 -0.00000 1.88704 A30 1.91089 -0.00000 -0.00001 -0.00003 -0.00004 1.91085 A31 1.91000 0.00000 -0.00000 0.00001 0.00001 1.91002 A32 1.88971 0.00000 -0.00001 0.00001 -0.00000 1.88971 A33 1.91727 -0.00000 -0.00000 -0.00002 -0.00002 1.91725 A34 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A35 1.92859 0.00000 0.00001 0.00002 0.00003 1.92861 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89884 -0.00000 -0.00001 -0.00001 -0.00002 1.89882 A38 1.89400 -0.00000 -0.00000 0.00000 -0.00000 1.89400 A39 1.98782 0.00000 -0.00000 0.00000 0.00000 1.98782 A40 2.13616 0.00000 -0.00000 0.00001 0.00001 2.13617 A41 2.15903 -0.00000 0.00000 -0.00001 -0.00001 2.15901 A42 1.92600 -0.00000 -0.00000 0.00001 0.00000 1.92600 A43 2.10990 -0.00000 -0.00000 -0.00001 -0.00001 2.10988 A44 2.24703 0.00000 0.00000 0.00000 0.00001 2.24704 A45 1.99398 -0.00000 -0.00000 -0.00001 -0.00001 1.99397 A46 2.08479 -0.00000 -0.00000 0.00000 0.00000 2.08479 A47 2.20433 0.00000 0.00001 0.00001 0.00001 2.20434 A48 2.11081 -0.00000 -0.00000 -0.00001 -0.00001 2.11080 A49 2.09072 0.00000 0.00000 0.00001 0.00001 2.09073 A50 2.08166 -0.00000 -0.00000 -0.00001 -0.00001 2.08165 A51 2.10527 0.00000 0.00000 0.00000 0.00001 2.10528 A52 2.09798 0.00000 0.00000 0.00000 0.00001 2.09799 A53 2.07978 -0.00000 -0.00000 -0.00001 -0.00001 2.07977 A54 2.08655 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 0.00000 0.00000 2.10309 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A57 2.09024 0.00000 0.00000 0.00000 0.00001 2.09024 A58 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A59 2.10124 -0.00000 -0.00001 -0.00001 -0.00001 2.10123 A60 2.08695 0.00000 0.00001 0.00001 0.00001 2.08696 A61 2.09325 -0.00000 -0.00000 -0.00001 -0.00001 2.09324 A62 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10463 A64 2.08341 0.00000 0.00000 0.00001 0.00001 2.08342 A65 2.09511 -0.00000 -0.00000 -0.00001 -0.00001 2.09511 A66 2.10633 -0.00001 0.00001 -0.00003 -0.00002 2.10631 A67 2.12963 0.00001 -0.00001 0.00003 0.00001 2.12964 A68 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04681 A69 2.08796 0.00000 -0.00001 0.00000 -0.00001 2.08796 A70 2.09468 -0.00000 0.00001 -0.00001 0.00000 2.09468 A71 2.10053 0.00000 0.00000 0.00001 0.00001 2.10054 A72 2.06838 0.00000 -0.00000 -0.00000 -0.00000 2.06837 A73 2.07366 -0.00000 -0.00001 -0.00000 -0.00001 2.07365 A74 2.14115 -0.00000 0.00001 0.00000 0.00001 2.14116 A75 2.06262 -0.00000 -0.00001 -0.00000 -0.00001 2.06261 A76 2.09704 -0.00000 0.00001 -0.00000 0.00001 2.09705 A77 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00001 2.07876 A79 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A80 2.08047 -0.00000 -0.00000 -0.00001 -0.00001 2.08046 A81 2.07875 0.00001 -0.00000 0.00001 0.00001 2.07876 A82 2.05529 -0.00000 0.00001 -0.00001 -0.00000 2.05529 A83 2.14908 -0.00000 -0.00000 -0.00000 -0.00001 2.14907 A84 3.14122 0.00000 -0.00001 0.00001 0.00001 3.14122 A85 3.14224 0.00000 0.00002 0.00000 0.00002 3.14226 D1 -0.00045 0.00000 -0.00004 0.00012 0.00008 -0.00037 D2 3.12114 0.00000 -0.00003 0.00000 -0.00003 3.12111 D3 0.00730 -0.00000 0.00004 -0.00012 -0.00008 0.00722 D4 -3.11205 -0.00000 0.00001 -0.00005 -0.00004 -3.11209 D5 1.22647 -0.00000 0.00002 0.00008 0.00009 1.22656 D6 -0.89415 0.00000 0.00002 0.00010 0.00012 -0.89403 D7 -2.99191 0.00000 0.00002 0.00009 0.00010 -2.99180 D8 0.00639 0.00000 -0.00004 0.00017 0.00013 0.00653 D9 3.08409 0.00000 -0.00010 0.00006 -0.00004 3.08405 D10 -0.00777 -0.00001 0.00004 -0.00019 -0.00014 -0.00791 D11 -3.14131 -0.00000 0.00002 -0.00005 -0.00004 -3.14135 D12 -3.07853 -0.00000 0.00011 -0.00006 0.00005 -3.07848 D13 0.07111 0.00000 0.00009 0.00007 0.00016 0.07127 D14 -1.57542 0.00000 -0.00003 0.00006 0.00003 -1.57539 D15 2.56963 0.00000 -0.00001 0.00003 0.00002 2.56965 D16 0.51666 0.00000 -0.00001 0.00003 0.00002 0.51667 D17 1.48840 -0.00000 -0.00011 -0.00007 -0.00018 1.48822 D18 -0.64973 -0.00000 -0.00009 -0.00010 -0.00019 -0.64992 D19 -2.70271 -0.00000 -0.00009 -0.00011 -0.00020 -2.70290 D20 -0.00318 -0.00000 0.00002 -0.00010 -0.00008 -0.00326 D21 3.13167 -0.00000 0.00001 -0.00006 -0.00005 3.13162 D22 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D23 -3.13600 -0.00000 0.00002 -0.00005 -0.00003 -3.13603 D24 0.00534 0.00000 -0.00003 0.00011 0.00008 0.00543 D25 3.13849 -0.00000 -0.00000 -0.00003 -0.00003 3.13846 D26 -0.00655 -0.00000 0.00003 -0.00008 -0.00005 -0.00660 D27 -3.12783 -0.00000 0.00002 0.00004 0.00005 -3.12778 D28 0.01253 -0.00000 0.00001 -0.00002 -0.00001 0.01252 D29 3.14092 0.00000 -0.00000 0.00002 0.00002 3.14094 D30 0.94366 -0.00000 0.00001 -0.00014 -0.00013 0.94354 D31 3.07117 -0.00000 0.00002 -0.00015 -0.00013 3.07104 D32 -1.09647 0.00000 0.00001 -0.00012 -0.00011 -1.09658 D33 3.06499 0.00000 -0.00000 -0.00009 -0.00010 3.06490 D34 -1.09069 0.00000 0.00000 -0.00010 -0.00010 -1.09079 D35 1.02486 0.00000 -0.00001 -0.00007 -0.00008 1.02477 D36 -1.11297 -0.00000 0.00001 -0.00012 -0.00011 -1.11308 D37 1.01454 -0.00000 0.00001 -0.00013 -0.00012 1.01442 D38 3.13008 0.00000 -0.00000 -0.00010 -0.00010 3.12998 D39 -1.00740 0.00000 -0.00001 -0.00001 -0.00002 -1.00742 D40 1.11573 -0.00000 -0.00000 -0.00004 -0.00005 1.11568 D41 -3.10281 0.00000 -0.00001 -0.00003 -0.00004 -3.10285 D42 -3.12391 0.00000 -0.00002 0.00002 0.00000 -3.12391 D43 -1.00078 0.00000 -0.00001 -0.00001 -0.00002 -1.00081 D44 1.06387 0.00000 -0.00001 -0.00000 -0.00002 1.06385 D45 1.05510 -0.00000 0.00000 -0.00002 -0.00002 1.05508 D46 -3.10496 -0.00000 0.00001 -0.00006 -0.00005 -3.10501 D47 -1.04031 -0.00000 0.00001 -0.00005 -0.00004 -1.04036 D48 -0.02238 0.00000 -0.00001 0.00004 0.00003 -0.02234 D49 -3.13159 0.00000 0.00002 0.00005 0.00006 -3.13153 D50 2.04677 0.00000 0.00000 0.00001 0.00002 2.04679 D51 -1.06244 0.00000 0.00002 0.00002 0.00005 -1.06239 D52 -2.12409 0.00000 -0.00002 0.00003 0.00002 -2.12407 D53 1.04988 0.00000 0.00000 0.00004 0.00005 1.04993 D54 1.01284 -0.00000 0.00003 -0.00012 -0.00009 1.01275 D55 3.10699 -0.00000 0.00003 -0.00012 -0.00010 3.10689 D56 -1.08235 0.00000 0.00003 -0.00010 -0.00007 -1.08242 D57 -1.12000 -0.00000 0.00000 -0.00010 -0.00009 -1.12009 D58 0.97415 -0.00000 0.00001 -0.00011 -0.00010 0.97405 D59 3.06799 0.00000 0.00001 -0.00008 -0.00007 3.06792 D60 3.09454 -0.00000 0.00002 -0.00010 -0.00008 3.09447 D61 -1.09450 -0.00000 0.00002 -0.00010 -0.00008 -1.09458 D62 0.99935 0.00000 0.00003 -0.00008 -0.00006 0.99929 D63 2.35112 0.00000 -0.00003 0.00015 0.00012 2.35123 D64 -0.81247 -0.00000 -0.00002 0.00002 0.00000 -0.81246 D65 -1.79310 0.00000 -0.00001 0.00014 0.00012 -1.79298 D66 1.32650 -0.00000 -0.00000 0.00001 0.00001 1.32651 D67 0.28810 0.00000 -0.00003 0.00014 0.00011 0.28822 D68 -2.87548 -0.00000 -0.00001 0.00001 -0.00000 -2.87548 D69 -0.01263 0.00000 -0.00004 0.00011 0.00007 -0.01256 D70 -3.13996 0.00000 -0.00002 0.00006 0.00004 -3.13993 D71 3.10449 0.00000 0.00000 0.00002 0.00003 3.10451 D72 -0.02284 -0.00000 0.00002 -0.00002 -0.00001 -0.02285 D73 2.85942 0.00000 0.00010 0.00013 0.00023 2.85965 D74 -0.28350 0.00000 0.00009 0.00013 0.00023 -0.28327 D75 -0.29710 0.00000 0.00008 0.00018 0.00026 -0.29684 D76 2.84316 0.00000 0.00008 0.00018 0.00026 2.84342 D77 3.12864 -0.00000 0.00000 -0.00000 0.00000 3.12865 D78 -0.03166 -0.00000 0.00000 0.00000 0.00000 -0.03166 D79 -0.01163 -0.00000 0.00000 -0.00000 0.00000 -0.01163 D80 3.11125 -0.00000 0.00000 -0.00000 0.00000 3.11125 D81 -3.13208 0.00000 -0.00000 0.00000 -0.00000 -3.13208 D82 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D83 0.00821 0.00000 -0.00000 0.00000 -0.00000 0.00821 D84 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D85 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13920 D87 -3.11610 -0.00000 -0.00000 -0.00000 -0.00001 -3.11611 D88 0.01612 0.00000 -0.00000 0.00000 0.00000 0.01612 D89 3.13899 0.00000 0.00000 0.00001 0.00001 3.13900 D90 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D91 0.00671 0.00000 -0.00000 0.00000 0.00000 0.00671 D92 -3.13110 -0.00000 -0.00000 -0.00000 -0.00000 -3.13110 D93 3.14083 -0.00000 0.00000 -0.00001 -0.00001 3.14082 D94 0.00259 -0.00000 0.00000 -0.00001 -0.00001 0.00258 D95 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 -0.00000 0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 0.00000 0.00000 3.13801 D100 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D101 -3.11039 0.00000 0.00001 0.00001 0.00002 -3.11037 D102 0.02563 -0.00000 0.00001 0.00000 0.00001 0.02564 D103 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00030 D104 3.13634 -0.00000 -0.00001 -0.00001 -0.00002 3.13631 D105 -0.02019 0.00000 -0.00001 -0.00001 -0.00002 -0.02021 D106 3.10872 -0.00000 -0.00001 -0.00001 -0.00002 3.10869 D107 -3.13045 0.00000 0.00001 -0.00000 0.00001 -3.13044 D108 -0.00154 -0.00000 0.00001 -0.00000 0.00000 -0.00154 D109 3.14054 0.00000 0.00000 0.00001 0.00001 3.14055 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00453 0.00000 0.00001 0.00002 0.00002 0.00455 D112 -3.13490 0.00000 0.00001 0.00001 0.00002 -3.13488 D113 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00007 -0.00000 0.00001 -0.00001 -0.00000 0.00007 D115 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D116 3.13950 -0.00000 0.00000 -0.00000 0.00000 3.13950 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14049 0.00000 0.00001 0.00000 0.00001 3.14050 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D120 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D121 3.13042 -0.00000 -0.00001 0.00000 -0.00000 3.13042 D122 0.00136 0.00000 -0.00001 0.00001 -0.00000 0.00135 D123 -0.01002 -0.00000 -0.00001 -0.00000 -0.00001 -0.01003 D124 -3.13908 0.00000 -0.00001 -0.00000 -0.00001 -3.13909 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001142 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-5.841440D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.944657 6.661995 2 9 0 -2.015879 10.801148 2.890764 3 9 0 2.345827 9.537888 -0.061158 4 8 0 1.107376 8.410675 4.436673 5 7 0 1.135544 11.166868 5.059093 6 7 0 2.179951 10.896450 5.867415 7 7 0 2.709281 12.546260 4.417604 8 7 0 -0.482171 7.355719 6.490019 9 7 0 3.711349 4.228710 12.043245 10 6 0 3.096481 11.747809 5.447592 11 6 0 1.470075 12.146411 4.199554 12 6 0 -0.086550 10.391481 5.136504 13 6 0 -0.045251 9.172120 4.180258 14 6 0 -1.329560 8.305855 4.364233 15 6 0 -1.301312 7.077117 3.445359 16 6 0 -1.462075 7.858999 5.796936 17 6 0 -2.194795 7.254689 8.033979 18 6 0 -0.875670 7.013222 7.768919 19 6 0 2.937574 4.701721 11.323442 20 6 0 0.107768 6.425883 8.697052 21 6 0 -0.142368 6.375862 10.074568 22 6 0 0.780004 5.808453 10.939428 23 6 0 1.975717 5.288719 10.429610 24 6 0 2.241984 5.341167 9.057221 25 6 0 1.310068 5.907654 8.200263 26 6 0 0.058558 9.665448 2.742064 27 6 0 1.172780 9.356934 1.962743 28 6 0 1.261868 9.848116 0.669297 29 6 0 0.281001 10.646081 0.102878 30 6 0 -0.835450 10.960060 0.871448 31 6 0 -0.924295 10.467918 2.162705 32 1 0 4.075148 11.799054 5.903054 33 1 0 0.786870 12.530157 3.454129 34 1 0 0.981122 7.981566 5.302099 35 1 0 -2.195618 8.925151 4.116896 36 1 0 -2.751406 7.049525 8.936280 37 1 0 -1.056010 6.798101 10.478999 38 1 0 0.585349 5.772819 12.005238 39 1 0 3.170873 4.937423 8.670557 40 1 0 1.505510 5.945992 7.134912 41 1 0 1.964570 8.741508 2.369783 42 1 0 0.393604 11.009260 -0.911485 43 1 0 -1.635955 11.580297 0.485829 44 1 0 -0.933833 11.037781 4.901341 45 1 0 -0.172834 10.050760 6.169844 46 1 0 -0.412461 6.478256 3.654260 47 1 0 -2.188348 6.461591 3.609360 48 1 0 -1.280730 7.383677 2.397160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824816 0.000000 3 F 8.713397 5.416101 0.000000 4 O 4.662355 4.225980 4.799463 0.000000 5 N 5.454390 3.842769 5.507752 2.825739 0.000000 6 N 5.982879 5.145340 6.084503 3.062110 1.348072 7 N 7.641160 5.263439 5.407560 4.435034 2.188808 8 N 2.555613 5.213240 7.461726 2.802825 4.380572 9 N 9.344177 12.639857 13.287911 9.062531 10.176010 10 C 7.256486 5.793942 5.982772 4.014345 2.081754 11 C 6.585659 3.959108 5.071981 3.760784 1.345445 12 C 4.072872 2.988893 5.801790 2.416364 1.449391 13 C 4.022338 2.863547 4.882689 1.405025 2.479042 14 C 2.842261 2.978024 5.883066 2.440264 3.839917 15 C 3.723001 3.832308 5.626071 2.926236 5.026776 16 C 1.734524 4.172382 7.185823 2.959179 4.270133 17 C 1.717149 6.249962 9.558320 5.018092 5.936855 18 C 2.539682 6.280514 8.835275 4.121797 5.351721 19 C 8.189202 11.526047 12.383367 8.033279 9.180823 20 C 3.984723 7.574021 9.560320 4.805148 6.063663 21 C 4.697125 8.642930 10.905157 6.122760 7.052786 22 C 6.072085 9.875473 11.720639 7.011745 7.963502 23 C 6.755760 10.156471 11.324691 6.812924 8.006309 24 C 6.293456 9.271784 10.038330 5.662039 7.151785 25 C 4.977464 7.949779 9.083087 4.524469 6.128356 26 C 5.239949 2.369644 3.620211 2.355031 2.963577 27 C 6.417363 3.621398 2.346264 2.649530 3.586731 28 C 7.575321 4.072691 1.343418 4.035248 4.585344 29 C 7.800227 3.615524 2.349150 4.945878 5.056238 30 C 6.866568 2.344420 3.607333 4.794242 4.632921 31 C 5.546797 1.353761 4.062539 3.678432 3.622227 32 H 8.060305 6.868064 6.608724 4.736988 3.123011 33 H 6.736399 3.340996 4.872501 4.247146 2.134488 34 H 4.172185 4.769338 5.748833 0.974185 3.198288 35 H 2.833345 2.248348 6.201315 3.358081 4.124278 36 H 2.453247 7.152897 10.636147 6.081890 6.862468 37 H 4.418245 8.632904 11.409374 6.617427 7.298247 38 H 6.771870 10.729590 12.762168 8.032060 8.811777 39 H 7.120584 9.730964 9.903930 5.852118 7.482728 40 H 4.917956 7.347483 8.086487 3.676095 5.630582 41 H 6.583270 4.511929 2.586319 2.261916 3.715110 42 H 8.832694 4.506220 2.588275 5.988731 6.018565 43 H 7.288627 2.556391 4.508349 5.760341 5.363477 44 H 4.096953 2.295482 6.134512 3.359186 2.079392 45 H 3.530320 3.835657 6.740332 2.707896 2.047271 46 H 4.207407 4.673464 5.547417 2.579983 5.133513 47 H 3.481124 4.402031 6.595078 3.917292 5.940507 48 H 4.618842 3.530325 4.882199 3.304147 5.218890 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473400 6.435992 0.000000 9 N 9.216551 11.328556 7.629031 0.000000 10 C 1.319504 1.359531 5.760544 10.020856 0.000000 11 C 2.201838 1.320249 5.657582 11.368236 2.088464 12 C 2.434390 3.602300 3.347293 10.005342 3.473916 13 C 3.281972 4.362179 2.970725 10.018778 4.255678 14 C 4.613828 5.856289 2.477861 10.049930 5.710565 15 C 5.707263 6.851398 3.165212 10.351997 6.720483 16 C 4.742935 6.424422 1.301487 8.885927 6.002110 17 C 6.090551 8.070245 2.308050 7.753277 7.407774 18 C 5.294525 7.395790 1.381206 6.860329 6.601732 19 C 8.289565 10.453685 6.488477 1.157836 9.175959 20 C 5.682144 7.908260 2.466499 5.386128 6.914788 21 C 6.597652 8.843470 3.731565 4.830847 7.794669 22 C 7.319350 9.573628 4.876921 3.508102 8.414409 23 C 7.232010 9.452737 5.082723 2.596123 8.233861 24 C 6.406237 8.582411 4.250878 3.508979 7.403016 25 C 5.575568 7.767716 2.869486 4.832547 6.698947 26 C 3.972845 4.258268 4.435584 11.375983 4.570021 27 C 4.316361 4.308014 5.219191 11.591356 4.643392 28 C 5.381665 4.839917 6.567688 12.920696 5.459556 29 C 6.074421 5.303215 7.225268 13.982930 6.140579 30 C 5.835784 5.258932 6.684641 13.812802 6.084548 31 C 4.852304 4.754676 5.348543 12.571475 5.347452 32 H 2.099460 2.151853 6.391941 9.754199 1.080675 33 H 3.230113 2.150397 6.132040 12.297948 3.149646 34 H 3.202080 4.960373 1.985967 8.184200 4.322094 35 H 5.108419 6.104170 3.321255 10.944214 6.143652 36 H 6.966709 8.969483 3.350727 7.705675 8.273004 37 H 6.966678 9.162929 4.068438 5.637051 8.188886 38 H 8.152743 10.390515 5.836335 3.486774 9.220033 39 H 6.659544 8.728980 4.893632 3.488469 7.534879 40 H 5.154460 7.238534 2.520733 5.648585 6.248146 41 H 4.113830 4.384553 4.988317 10.816306 4.448818 42 H 7.011223 6.010318 8.300459 14.993610 6.949019 43 H 6.632516 5.939109 7.431594 14.704195 6.858798 44 H 3.263269 3.972630 4.035527 10.906327 4.128675 45 H 2.518383 4.195766 2.731565 9.136738 3.753671 46 H 5.580241 6.866487 2.969230 9.614642 6.580038 47 H 6.621845 7.852594 3.465358 10.531981 7.697573 48 H 6.029806 6.830421 4.170129 11.310245 6.892806 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338112 1.550146 0.000000 14 C 4.755517 2.547804 1.560035 0.000000 15 C 5.826417 3.914157 2.550844 1.534577 0.000000 16 C 5.434247 2.956637 2.518993 1.506611 2.483365 17 C 7.215471 4.762301 4.811262 3.914155 4.678170 18 C 6.677763 4.354877 4.269534 3.669987 4.344931 19 C 10.408014 8.932911 8.939060 8.923497 9.256071 20 C 7.403230 5.333032 5.288351 4.936955 5.476303 21 C 8.391365 6.364966 6.524675 6.143470 6.766190 22 C 9.277490 7.445065 7.594846 7.343056 7.880512 23 C 9.278859 7.635974 7.630171 7.537689 7.919410 24 C 8.396673 6.804393 6.610023 6.600715 6.860136 25 C 7.413054 5.607305 5.352950 5.237760 5.549420 26 C 3.204970 2.506296 1.523992 2.531165 3.007213 27 C 3.587881 3.567767 2.536756 3.624035 3.676526 28 C 4.217609 4.697810 3.806886 4.769342 4.685600 29 C 4.521907 5.053445 4.347877 5.121495 5.139396 30 C 4.218905 4.367474 3.843094 4.414578 4.681805 31 C 3.563579 3.090491 2.553886 3.112151 3.644843 32 H 3.131928 4.459663 5.181360 6.616742 7.565928 33 H 1.081521 2.857829 3.534983 4.811683 5.839198 34 H 4.335967 2.641029 1.931161 2.514757 3.078151 35 H 4.880640 2.763673 2.165430 1.093051 2.160088 36 H 8.138533 5.719127 5.869278 4.950113 5.679239 37 H 8.626527 6.511105 6.806742 6.303849 7.043445 38 H 10.116033 8.304396 8.554719 8.274545 8.861841 39 H 8.651711 7.269600 6.959806 7.081289 7.202876 40 H 6.860232 5.127442 4.641416 4.613376 4.771844 41 H 3.896915 3.818933 2.739092 3.875425 3.820085 42 H 5.345523 6.098391 5.430795 6.173403 6.108730 43 H 4.874388 5.044077 4.688120 5.085063 5.399022 44 H 2.738675 1.091280 2.188659 2.812206 4.235775 45 H 3.312544 1.091480 2.178701 2.764587 4.187940 46 H 5.997438 4.197212 2.769191 2.164544 1.091938 47 H 6.785983 4.711025 3.502250 2.169945 1.092063 48 H 5.787848 4.239924 2.811472 2.173057 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430314 0.000000 18 C 2.224394 1.366987 0.000000 19 C 7.737415 6.609042 5.702500 0.000000 20 C 3.595679 2.535426 1.474296 4.228293 0.000000 21 C 4.715873 3.024698 2.501995 3.721354 1.400935 22 C 5.973014 4.402575 3.774236 2.455082 2.421027 23 C 6.315570 5.195889 4.264223 1.438288 2.790006 24 C 5.539765 4.938988 3.765004 2.455299 2.420993 25 C 4.155540 3.758487 2.487125 3.722539 1.400317 26 C 3.861065 6.236483 5.759892 10.323148 6.779313 27 C 4.887464 7.253957 6.587930 10.602273 7.421336 28 C 6.137519 8.538906 7.937905 11.950070 8.802754 29 C 6.574834 8.974044 8.561761 12.972813 9.576007 30 C 5.854030 8.177985 7.946965 12.753302 9.093322 31 C 4.505918 6.812552 6.585357 11.492701 7.752477 32 H 6.796774 8.031455 7.134160 9.002601 7.239993 33 H 5.689132 7.595782 7.198474 11.306460 8.075369 34 H 2.495816 4.251819 3.235826 7.130334 3.835180 35 H 2.120683 4.258401 4.328395 9.804149 5.703486 36 H 3.488997 1.079841 2.209623 6.601153 2.936160 37 H 4.817895 2.735586 2.724579 4.588748 2.160615 38 H 6.862005 5.069126 4.649686 2.673025 3.405682 39 H 6.185266 5.879230 4.636421 2.673534 3.405705 40 H 3.775757 4.026570 2.685324 4.598130 2.150409 41 H 4.926063 7.182901 6.340711 9.870899 6.988861 42 H 7.640066 10.040813 9.639958 13.998224 10.649556 43 H 6.487384 8.717669 8.630157 13.626659 9.850520 44 H 3.344516 5.071018 4.942010 9.817171 6.063164 45 H 2.570024 3.921905 3.503949 8.052728 4.427782 46 H 2.756664 4.791815 4.175065 8.555417 5.069825 47 H 2.695498 4.495142 4.396516 9.427582 5.581939 48 H 3.437629 5.711907 5.399732 10.230616 6.521805 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407118 1.399917 0.000000 24 C 2.791187 2.428672 1.398964 0.000000 25 C 2.416983 2.791744 2.407520 1.386993 0.000000 26 C 8.039115 9.088107 9.051498 7.959143 6.743830 27 C 8.741746 9.660584 9.427774 8.221995 7.129028 28 C 10.123614 11.046569 10.796360 9.572381 8.499707 29 C 10.855811 11.877815 11.756479 10.590931 9.438185 30 C 10.304982 11.424228 11.464084 10.394683 9.156505 31 C 8.941695 10.081970 10.177224 9.156596 7.889265 32 H 8.037411 8.491781 8.202547 7.417112 6.901553 33 H 9.086751 10.060371 10.124679 9.230036 8.164379 34 H 5.159165 6.045027 5.876395 4.760507 3.578921 35 H 6.797688 8.069392 8.394881 7.546129 6.170009 36 H 2.925167 4.245435 5.260814 5.278926 4.282658 37 H 1.084708 2.135965 3.387040 3.875677 3.403506 38 H 2.149586 1.084025 2.156404 3.409042 3.875723 39 H 3.875296 3.409211 2.155475 1.084137 2.150608 40 H 3.397332 3.875516 3.392364 2.145572 1.083808 41 H 8.330618 9.134815 8.768278 7.507404 6.515644 42 H 11.935201 12.947658 12.800317 11.615459 10.482855 43 H 11.011851 12.183136 12.308814 11.288663 10.018505 44 H 7.008722 8.169554 8.489933 7.733599 6.498938 45 H 5.362152 6.453992 6.740839 6.028976 4.846332 46 H 6.426802 7.412441 7.281741 6.126258 4.894777 47 H 6.781763 7.935214 8.076564 7.110724 5.798462 48 H 7.826504 8.927391 8.917037 7.806266 6.524331 26 27 28 29 30 26 C 0.000000 27 C 1.394279 0.000000 28 C 2.403682 1.386434 0.000000 29 C 2.824257 2.432338 1.385525 0.000000 30 C 2.444274 2.791760 2.382442 1.391311 0.000000 31 C 1.394853 2.381595 2.719142 2.393192 1.384717 32 H 5.538693 5.469346 6.254032 7.026161 7.080602 33 H 3.040400 3.527394 3.895416 3.877698 3.430360 34 H 3.200056 3.616582 5.002567 5.884021 5.639328 35 H 2.742172 4.021556 4.969106 5.020715 4.064953 36 H 7.287473 8.327880 9.606325 10.007982 9.165407 37 H 8.326110 9.167429 10.531164 11.147127 10.472611 38 H 10.061633 10.679076 12.065210 12.864972 12.364765 39 H 8.196814 8.277634 9.580155 10.693235 10.637146 40 H 5.935077 6.204561 7.555800 8.546331 8.357748 41 H 2.150614 1.082294 2.147096 3.405974 3.873898 42 H 3.907238 3.405654 2.144996 1.083287 2.166067 43 H 3.410076 3.874740 3.381049 2.166594 1.083607 44 H 2.744196 3.987283 4.913920 4.965330 4.031843 45 H 3.457121 4.471216 5.688186 6.112975 5.416538 46 H 3.348455 3.696079 4.803055 5.519417 5.292403 47 H 4.008178 4.731970 5.658314 5.991916 5.437161 48 H 2.668170 3.178391 3.940022 4.283224 3.913641 31 32 33 34 35 31 C 0.000000 32 H 6.384086 0.000000 33 H 2.974675 4.164675 0.000000 34 H 4.434901 4.950490 4.913492 0.000000 35 H 2.795578 7.125460 4.725522 3.519479 0.000000 36 H 7.804169 8.852136 8.521191 5.292233 5.201282 37 H 9.090965 8.501622 9.252106 5.687775 6.804366 38 H 11.009016 9.259096 10.900628 7.068754 8.938507 39 H 9.471479 7.453776 9.515472 5.040668 8.089316 40 H 7.146650 6.509904 7.577324 2.788862 5.628691 41 H 3.371781 5.127097 4.112985 3.184833 4.515893 42 H 3.388297 7.785594 4.639653 6.936911 6.027620 43 H 2.134423 7.874698 3.947547 6.557165 4.532954 44 H 2.797313 5.164576 2.698597 3.628788 2.582762 45 H 4.098277 4.601419 3.800467 2.523125 3.094066 46 H 4.290002 7.314820 6.172840 2.630092 3.062838 47 H 4.443118 8.542888 6.760438 3.901440 2.515308 48 H 3.113609 7.776392 5.646097 3.729895 2.484080 36 37 38 39 40 36 H 0.000000 37 H 2.305984 0.000000 38 H 4.709821 2.464684 0.000000 39 H 6.293248 4.959750 4.301502 0.000000 40 H 4.752267 4.297719 4.959512 2.479688 0.000000 41 H 8.259668 8.869054 10.176314 7.458284 5.543655 42 H 11.070188 12.230224 13.939111 11.678868 9.571705 43 H 9.653095 11.093655 13.090370 11.585471 9.264152 44 H 5.957389 7.007145 8.971795 8.262564 6.071701 45 H 4.828003 5.470704 7.275125 6.601527 4.538427 46 H 5.804890 6.862471 8.439911 6.354344 4.009595 47 H 5.388765 6.970464 8.868967 7.527288 5.132246 48 H 6.710785 8.106141 9.919289 8.071954 5.681230 41 42 43 44 45 41 H 0.000000 42 H 4.286881 0.000000 43 H 4.956993 2.529363 0.000000 44 H 4.481338 5.962537 4.503782 0.000000 45 H 4.552264 7.168319 6.065331 1.778322 0.000000 46 H 3.524552 6.482728 6.129169 4.755660 4.375885 47 H 4.897071 6.912728 6.021855 4.917778 4.847733 48 H 3.518015 5.186075 4.625039 4.443392 4.751202 46 47 48 46 H 0.000000 47 H 1.776533 0.000000 48 H 1.775945 1.772975 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360681 0.0722577 0.0650541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9128233567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000153 -0.000029 0.000043 Rot= 1.000000 0.000001 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2197 1114. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 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 -0.000000834 -0.000002919 0.000001369 2 9 -0.000003625 -0.000000799 0.000000242 3 9 -0.000003280 0.000004496 0.000004530 4 8 -0.000003059 0.000003965 -0.000001767 5 7 -0.000001643 -0.000007358 0.000000932 6 7 -0.000005343 0.000003968 0.000006042 7 7 -0.000007324 0.000000513 0.000000588 8 7 0.000001914 -0.000000464 -0.000001920 9 7 0.000003816 -0.000000424 0.000002144 10 6 -0.000002277 0.000001423 -0.000000687 11 6 -0.000000070 0.000008969 -0.000000436 12 6 0.000002195 0.000009711 0.000002887 13 6 0.000004464 -0.000011805 0.000004466 14 6 0.000001968 0.000003173 -0.000000543 15 6 -0.000001963 -0.000002076 -0.000003166 16 6 0.000000704 -0.000005707 -0.000002276 17 6 0.000000948 -0.000003656 0.000000508 18 6 -0.000001205 -0.000001637 -0.000000244 19 6 -0.000004635 0.000004098 -0.000004315 20 6 -0.000001345 0.000000817 -0.000002940 21 6 -0.000000268 -0.000003000 0.000003537 22 6 -0.000004884 0.000001552 0.000000600 23 6 0.000006962 -0.000003077 0.000001242 24 6 0.000000389 0.000001345 -0.000002618 25 6 0.000005092 -0.000000218 -0.000001359 26 6 0.000002408 0.000000688 -0.000001849 27 6 -0.000002470 0.000001598 0.000002832 28 6 0.000008441 0.000000703 -0.000008490 29 6 -0.000001952 0.000001487 0.000003737 30 6 -0.000001131 0.000000623 0.000000945 31 6 0.000002071 -0.000000965 -0.000005168 32 1 -0.000003612 0.000002210 0.000003113 33 1 -0.000002914 0.000000836 0.000001410 34 1 -0.000001858 0.000002169 -0.000001942 35 1 0.000002330 -0.000001644 -0.000001351 36 1 -0.000001229 -0.000003321 -0.000001513 37 1 0.000000273 -0.000003210 -0.000000693 38 1 -0.000000563 -0.000001446 -0.000000421 39 1 0.000002607 0.000001466 -0.000000445 40 1 0.000002388 -0.000000067 0.000000292 41 1 0.000000795 0.000002009 0.000001729 42 1 0.000001105 0.000001787 0.000000152 43 1 -0.000000947 -0.000000348 0.000000617 44 1 -0.000000741 -0.000002398 0.000003564 45 1 -0.000002526 -0.000001479 -0.000000755 46 1 0.000004397 -0.000000065 0.000000187 47 1 0.000004307 -0.000001085 -0.000001486 48 1 0.000002121 -0.000000438 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011805 RMS 0.000003139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008102 RMS 0.000001505 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.81D-09 DEPred=-5.84D-09 R= 9.94D-01 Trust test= 9.94D-01 RLast= 8.67D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00295 0.00312 0.00539 0.00730 Eigenvalues --- 0.00981 0.01112 0.01257 0.01509 0.01631 Eigenvalues --- 0.01733 0.01794 0.01872 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02204 Eigenvalues --- 0.02208 0.02210 0.02215 0.02220 0.02233 Eigenvalues --- 0.02243 0.02263 0.02267 0.02278 0.02374 Eigenvalues --- 0.02425 0.02466 0.02519 0.02910 0.03388 Eigenvalues --- 0.04324 0.04569 0.04872 0.05097 0.05503 Eigenvalues --- 0.05569 0.05664 0.05877 0.06648 0.06759 Eigenvalues --- 0.07059 0.08286 0.08455 0.09439 0.12750 Eigenvalues --- 0.15340 0.15623 0.15968 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16024 0.16117 0.16173 0.16689 0.17317 Eigenvalues --- 0.18694 0.19378 0.20666 0.21999 0.22368 Eigenvalues --- 0.22659 0.22940 0.23479 0.23655 0.23934 Eigenvalues --- 0.24312 0.24629 0.24781 0.24801 0.24995 Eigenvalues --- 0.25014 0.25128 0.25324 0.25894 0.25977 Eigenvalues --- 0.28405 0.28927 0.29363 0.29500 0.30641 Eigenvalues --- 0.31465 0.33109 0.34354 0.34539 0.34579 Eigenvalues --- 0.34606 0.34671 0.35040 0.35083 0.35370 Eigenvalues --- 0.35433 0.35494 0.35543 0.35556 0.35585 Eigenvalues --- 0.35636 0.35771 0.35822 0.36100 0.36441 Eigenvalues --- 0.38211 0.39838 0.40556 0.41959 0.42559 Eigenvalues --- 0.43139 0.43570 0.45797 0.45925 0.46661 Eigenvalues --- 0.46770 0.46974 0.47221 0.47326 0.47691 Eigenvalues --- 0.47947 0.48123 0.50272 0.50725 0.52711 Eigenvalues --- 0.53630 0.53648 0.54654 0.56406 0.60279 Eigenvalues --- 0.64829 0.69497 1.30575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.67589753D-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: 1.31799 -0.31799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014769 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 3.27778 0.00000 -0.00000 0.00001 0.00000 3.27778 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00001 2.55824 R4 2.53869 -0.00001 0.00000 -0.00001 -0.00001 2.53868 R5 2.65511 -0.00001 0.00000 -0.00002 -0.00001 2.65510 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54749 -0.00000 0.00001 -0.00000 0.00000 2.54749 R8 2.54252 0.00000 -0.00000 0.00001 0.00000 2.54253 R9 2.73895 -0.00000 -0.00000 -0.00001 -0.00001 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49491 -0.00000 0.00000 -0.00001 -0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18799 0.00000 -0.00000 0.00000 0.00000 2.18799 R16 2.04218 -0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92935 0.00001 -0.00001 0.00002 0.00001 2.92936 R19 2.06222 -0.00000 0.00000 -0.00001 -0.00000 2.06222 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94804 -0.00000 -0.00001 -0.00001 -0.00002 2.94802 R22 2.87993 0.00000 0.00000 0.00001 0.00001 2.87994 R23 2.89993 0.00000 0.00000 0.00000 0.00001 2.89994 R24 2.84708 0.00000 0.00000 0.00001 0.00001 2.84709 R25 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R26 2.06346 0.00000 0.00000 0.00000 0.00001 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71797 -0.00000 0.00000 -0.00001 -0.00001 2.71796 R33 2.64738 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64621 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64546 0.00000 -0.00000 0.00001 0.00000 2.64546 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62103 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63481 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00001 2.63589 R45 2.61998 0.00000 0.00000 0.00001 0.00001 2.61999 R46 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61674 -0.00000 -0.00000 -0.00000 -0.00001 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86975 -0.00000 -0.00000 -0.00002 -0.00002 1.86973 A3 1.91397 0.00000 -0.00001 0.00001 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25654 A6 1.79049 -0.00000 0.00001 -0.00001 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00001 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00001 1.95463 A9 2.00661 0.00000 -0.00001 0.00000 -0.00000 2.00661 A10 2.12414 -0.00000 0.00000 -0.00001 -0.00001 2.12414 A11 2.15241 0.00000 0.00000 0.00000 0.00001 2.15242 A12 1.92662 -0.00000 0.00000 -0.00001 -0.00000 1.92661 A13 2.14311 0.00000 0.00001 0.00000 0.00001 2.14312 A14 2.21343 0.00000 -0.00001 0.00000 -0.00001 2.21342 A15 1.94487 -0.00000 0.00001 0.00000 0.00001 1.94487 A16 1.90319 -0.00000 0.00001 -0.00000 0.00000 1.90320 A17 1.85899 0.00000 -0.00000 0.00001 0.00000 1.85899 A18 1.93223 0.00000 -0.00000 0.00001 0.00000 1.93223 A19 1.91832 -0.00000 -0.00000 -0.00001 -0.00001 1.91831 A20 1.90447 -0.00000 0.00000 -0.00001 -0.00001 1.90446 A21 1.91301 -0.00000 -0.00001 0.00001 0.00000 1.91301 A22 1.93148 0.00000 0.00000 -0.00000 0.00000 1.93148 A23 1.86688 -0.00000 -0.00000 -0.00002 -0.00002 1.86686 A24 1.91996 -0.00000 -0.00001 0.00000 -0.00000 1.91996 A25 1.90639 0.00000 0.00001 0.00001 0.00002 1.90641 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93783 -0.00000 0.00001 -0.00001 -0.00000 1.93783 A28 1.92757 0.00000 0.00000 0.00002 0.00002 1.92759 A29 1.88704 -0.00000 -0.00000 -0.00001 -0.00001 1.88702 A30 1.91085 -0.00000 -0.00001 -0.00001 -0.00002 1.91083 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88971 0.00000 -0.00000 0.00001 0.00001 1.88972 A33 1.91725 -0.00000 -0.00001 -0.00001 -0.00002 1.91723 A34 1.92456 0.00000 0.00000 0.00000 0.00001 1.92457 A35 1.92861 0.00000 0.00001 0.00000 0.00001 1.92862 A36 1.90005 0.00000 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000806 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-1.782921D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963098 7.944598 6.662033 2 9 0 -2.015835 10.801247 2.890721 3 9 0 2.345846 9.537680 -0.061110 4 8 0 1.107324 8.410661 4.436696 5 7 0 1.135566 11.166898 5.059080 6 7 0 2.179990 10.896526 5.867397 7 7 0 2.709295 12.546237 4.417467 8 7 0 -0.482206 7.355760 6.490052 9 7 0 3.711409 4.228741 12.043206 10 6 0 3.096527 11.747830 5.447475 11 6 0 1.470072 12.146407 4.199489 12 6 0 -0.086518 10.391511 5.136547 13 6 0 -0.045273 9.172144 4.180297 14 6 0 -1.329607 8.305935 4.364284 15 6 0 -1.301432 7.077216 3.445376 16 6 0 -1.462122 7.859021 5.796974 17 6 0 -2.194838 7.254593 8.033993 18 6 0 -0.875700 7.013194 7.768936 19 6 0 2.937621 4.701752 11.323416 20 6 0 0.107760 6.425873 8.697055 21 6 0 -0.142465 6.375629 10.074548 22 6 0 0.779924 5.808238 10.939399 23 6 0 1.975749 5.288739 10.429597 24 6 0 2.242104 5.341411 9.057233 25 6 0 1.310172 5.907880 8.200283 26 6 0 0.058558 9.665442 2.742087 27 6 0 1.172767 9.356844 1.962784 28 6 0 1.261899 9.847985 0.669322 29 6 0 0.281083 10.645994 0.102876 30 6 0 -0.835361 10.960052 0.871427 31 6 0 -0.924250 10.467945 2.162692 32 1 0 4.075208 11.799083 5.902905 33 1 0 0.786851 12.530135 3.454069 34 1 0 0.981023 7.981527 5.302102 35 1 0 -2.195637 8.925282 4.116979 36 1 0 -2.751455 7.049382 8.936280 37 1 0 -1.056195 6.797678 10.478974 38 1 0 0.585196 5.772431 12.005190 39 1 0 3.171078 4.937849 8.670582 40 1 0 1.505691 5.946383 7.134953 41 1 0 1.964518 8.741390 2.369857 42 1 0 0.393723 11.009145 -0.911493 43 1 0 -1.635831 11.580320 0.485787 44 1 0 -0.933815 11.037810 4.901439 45 1 0 -0.172752 10.050781 6.169888 46 1 0 -0.412545 6.478375 3.654192 47 1 0 -2.188437 6.461666 3.609444 48 1 0 -1.280944 7.383793 2.397179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824992 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662368 4.225998 4.799413 0.000000 5 N 5.454514 3.842760 5.507765 2.825775 0.000000 6 N 5.983033 5.145350 6.084502 3.062196 1.348073 7 N 7.641283 5.263345 5.407510 4.435051 2.188805 8 N 2.555608 5.213309 7.461660 2.802801 4.380598 9 N 9.344178 12.639903 13.287740 9.062489 10.176001 10 C 7.256637 5.793898 5.982708 4.014387 2.081755 11 C 6.585767 3.959025 5.071995 3.760805 1.345448 12 C 4.072985 2.988960 5.801814 2.416365 1.449384 13 C 4.022386 2.863582 4.882683 1.405018 2.479049 14 C 2.842271 2.978067 5.883049 2.440255 3.839913 15 C 3.722952 3.832287 5.626007 2.926243 5.026778 16 C 1.734526 4.172481 7.185796 2.959175 4.270190 17 C 1.717150 6.250123 9.558294 5.018098 5.936988 18 C 2.539681 6.280624 8.835214 4.121786 5.351801 19 C 8.189202 11.526097 12.383208 8.033238 9.180819 20 C 3.984723 7.574106 9.560221 4.805119 6.063709 21 C 4.697116 8.643089 10.905128 6.122802 7.052981 22 C 6.072076 9.875608 11.720582 7.011772 7.963659 23 C 6.755764 10.156532 11.324549 6.812887 8.006318 24 C 6.293464 9.271770 10.038108 5.661924 7.151640 25 C 4.977477 7.949768 9.082878 4.524340 6.128206 26 C 5.240009 2.369652 3.620210 2.355013 2.963575 27 C 6.417380 3.621402 2.346265 2.649488 3.586744 28 C 7.575360 4.072697 1.343414 4.035208 4.585354 29 C 7.800307 3.615524 2.349148 4.945845 5.056228 30 C 6.866684 2.344416 3.607332 4.794221 4.632901 31 C 5.546914 1.353763 4.062537 3.678424 3.622215 32 H 8.060464 6.868022 6.608639 4.737036 3.123011 33 H 6.736490 3.340877 4.872549 4.247155 2.134497 34 H 4.172154 4.769354 5.748773 0.974185 3.198364 35 H 2.833379 2.248396 6.201332 3.358066 4.124234 36 H 2.453243 7.153070 10.636123 6.081900 6.862619 37 H 4.418229 8.633137 11.409420 6.617527 7.298572 38 H 6.771855 10.729767 12.762154 8.032122 8.812016 39 H 7.120599 9.730894 9.903630 5.851948 7.482467 40 H 4.917987 7.347405 8.086197 3.675861 5.630277 41 H 6.583241 4.511931 2.586327 2.261855 3.715128 42 H 8.832779 4.506220 2.588271 5.988695 6.018551 43 H 7.288767 2.556377 4.508351 5.760323 5.363447 44 H 4.097028 2.295586 6.134611 3.359188 2.079387 45 H 3.530474 3.835765 6.740322 2.707867 2.047268 46 H 4.207404 4.673399 5.547209 2.579931 5.133479 47 H 3.481018 4.402082 6.595040 3.917265 5.940509 48 H 4.618779 3.530246 4.882215 3.304226 5.218919 6 7 8 9 10 6 N 0.000000 7 N 2.259206 0.000000 8 N 4.473479 6.436019 0.000000 9 N 9.216572 11.328586 7.629034 0.000000 10 C 1.319505 1.359530 5.760606 10.020900 0.000000 11 C 2.201841 1.320247 5.657594 11.368242 2.088466 12 C 2.434387 3.602289 3.347288 10.005295 3.473910 13 C 3.282011 4.362156 2.970712 10.018743 4.255680 14 C 4.613869 5.856255 2.477864 10.049935 5.710570 15 C 5.707330 6.851357 3.165245 10.352056 6.720497 16 C 4.743035 6.424466 1.301486 8.885931 6.002189 17 C 6.090725 8.070395 2.308050 7.753278 7.407955 18 C 5.294654 7.395885 1.381207 6.860330 6.601860 19 C 8.289594 10.453718 6.488481 1.157836 9.176009 20 C 5.682239 7.908332 2.466498 5.386130 6.914891 21 C 6.597911 8.843727 3.731580 4.830847 7.794961 22 C 7.319567 9.573855 4.876934 3.508105 8.414667 23 C 7.232058 9.452782 5.082729 2.596121 8.233926 24 C 6.406107 8.582262 4.250868 3.508978 7.402877 25 C 5.575439 7.767562 2.869471 4.832546 6.698808 26 C 3.972859 4.258202 4.435572 11.375933 4.569981 27 C 4.316379 4.307972 5.219141 11.591248 4.643355 28 C 5.381665 4.839846 6.567647 12.920574 5.459489 29 C 6.074398 5.303096 7.225252 13.982837 6.140481 30 C 5.835760 5.258799 6.684653 13.812758 6.084452 31 C 4.852302 4.754572 5.348565 12.571458 5.347388 32 H 2.099457 2.151856 6.392017 9.754267 1.080675 33 H 3.230119 2.150392 6.132035 12.297945 3.149647 34 H 3.202234 4.960452 1.985913 8.184185 4.322214 35 H 5.108413 6.104094 3.321253 10.944211 6.143614 36 H 6.966901 8.969664 3.350729 7.705687 8.273214 37 H 6.967072 9.163336 4.068466 5.637048 8.189328 38 H 8.153049 10.390851 5.836353 3.486780 9.220401 39 H 6.659274 8.728677 4.893617 3.488464 7.534574 40 H 5.154153 7.238196 2.520709 5.648578 6.247810 41 H 4.113858 4.384548 4.988230 10.816159 4.448804 42 H 7.011190 6.010186 8.300442 14.993503 6.948905 43 H 6.632480 5.938958 7.431619 14.704170 6.858690 44 H 3.263253 3.972636 4.035485 10.906253 4.128673 45 H 2.518368 4.195769 2.731557 9.136668 3.753670 46 H 5.580285 6.866399 2.969303 9.614749 6.580016 47 H 6.621895 7.852560 3.465333 10.531974 7.697580 48 H 6.029906 6.830403 4.170177 11.310339 6.892850 11 12 13 14 15 11 C 0.000000 12 C 2.526006 0.000000 13 C 3.338096 1.550152 0.000000 14 C 4.755480 2.547801 1.560027 0.000000 15 C 5.826373 3.914158 2.550836 1.534580 0.000000 16 C 5.434281 2.956681 2.519007 1.506616 2.483355 17 C 7.215597 4.762401 4.811299 3.914167 4.678145 18 C 6.677835 4.354918 4.269543 3.669995 4.344942 19 C 10.408023 8.932868 8.939027 8.923502 9.256129 20 C 7.403277 5.333034 5.288339 4.936959 5.476332 21 C 8.391572 6.365085 6.524733 6.143493 6.766193 22 C 9.277666 7.445147 7.594884 7.343075 7.880529 23 C 9.278878 7.635943 7.630145 7.537697 7.919465 24 C 8.396528 6.804247 6.609925 6.600704 6.860220 25 C 7.412904 5.607154 5.352844 5.237747 5.549502 26 C 3.204931 2.506324 1.523999 2.531163 3.007175 27 C 3.587883 3.567787 2.536750 3.624016 3.676471 28 C 4.217601 4.697845 3.806890 4.769337 4.685542 29 C 4.521855 5.053487 4.347885 5.121504 5.139342 30 C 4.218821 4.367522 3.843107 4.414597 4.681757 31 C 3.563503 3.090542 2.553906 3.112172 3.644803 32 H 3.131931 4.459655 5.181366 6.616757 7.565959 33 H 1.081522 2.857833 3.534960 4.811627 5.839120 34 H 4.336030 2.641037 1.931139 2.514707 3.078118 35 H 4.880561 2.763645 2.165413 1.093050 2.160093 36 H 8.138682 5.719239 5.869319 4.950123 5.679205 37 H 8.626869 6.511332 6.806863 6.303890 7.043422 38 H 10.116301 8.304539 8.554793 8.274572 8.861842 39 H 8.651440 7.269372 6.959657 7.081269 7.202987 40 H 6.859921 5.127175 4.641230 4.613351 4.771970 41 H 3.896944 3.818929 2.739070 3.875387 3.820032 42 H 5.345468 6.098433 5.430802 6.173413 6.108675 43 H 4.874287 5.044126 4.688133 5.085088 5.398975 44 H 2.738685 1.091279 2.188667 2.812175 4.235748 45 H 3.312551 1.091480 2.178698 2.764599 4.187956 46 H 5.997348 4.197179 2.769127 2.164534 1.091941 47 H 6.785951 4.711029 3.502244 2.169954 1.092062 48 H 5.787824 4.239948 2.811510 2.173066 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224398 1.366987 0.000000 19 C 7.737419 6.609043 5.702501 0.000000 20 C 3.595680 2.535427 1.474295 4.228295 0.000000 21 C 4.715887 3.024679 2.501994 3.721353 1.400937 22 C 5.973025 4.402561 3.774235 2.455084 2.421029 23 C 6.315577 5.195893 4.264227 1.438285 2.790011 24 C 5.539760 4.939002 3.765006 2.455299 2.420993 25 C 4.155534 3.758508 2.487130 3.722539 1.400319 26 C 3.861083 6.236526 5.759902 10.323102 6.779298 27 C 4.887446 7.253951 6.587892 10.602171 7.421269 28 C 6.137515 8.538916 7.937877 11.949958 8.802692 29 C 6.574856 8.974096 8.561767 12.972730 9.575979 30 C 5.854078 8.178077 7.947008 12.753266 9.093333 31 C 4.505974 6.812650 6.585411 11.492689 7.752503 32 H 6.796863 8.031650 7.134305 9.002675 7.240118 33 H 5.689147 7.595888 7.198527 11.306459 8.075400 34 H 2.495770 4.251794 3.235794 7.130318 3.835147 35 H 2.120693 4.258427 4.328406 9.804146 5.703489 36 H 3.489002 1.079841 2.209628 6.601165 2.936172 37 H 4.817920 2.735546 2.724580 4.588743 2.160618 38 H 6.862020 5.069103 4.649684 2.673027 3.405685 39 H 6.185258 5.879252 4.636425 2.673532 3.405706 40 H 3.775750 4.026612 2.685339 4.598125 2.150415 41 H 4.926010 7.182844 6.340627 9.870756 6.988748 42 H 7.640089 10.040867 9.639964 13.998129 10.649523 43 H 6.487445 8.717787 8.630220 13.626642 9.850551 44 H 3.344517 5.071075 4.942009 9.817100 6.063130 45 H 2.570088 3.922038 3.504001 8.052663 4.427778 46 H 2.756685 4.791841 4.175124 8.555525 5.069906 47 H 2.695444 4.495042 4.396456 9.427573 5.581898 48 H 3.437625 5.711879 5.399753 10.230706 6.521851 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407119 1.399919 0.000000 24 C 2.791183 2.428671 1.398965 0.000000 25 C 2.416984 2.791746 2.407524 1.386992 0.000000 26 C 8.039171 9.088142 9.051462 7.959032 6.743717 27 C 8.741751 9.660567 9.427682 8.221824 7.128859 28 C 10.123625 11.046553 10.796263 9.572203 8.499538 29 C 10.855858 11.877834 11.756413 10.590784 9.438048 30 C 10.305070 11.424289 11.464063 10.394582 9.156412 31 C 8.941796 10.082047 10.177225 9.156519 7.889192 32 H 8.037738 8.492078 8.202637 7.416979 6.901423 33 H 9.086931 10.060522 10.124687 9.229895 8.164231 34 H 5.159203 6.045060 5.876376 4.760415 3.578799 35 H 6.797711 8.069408 8.394883 7.546111 6.169991 36 H 2.925137 4.245417 5.260829 5.278960 4.282702 37 H 1.084707 2.135959 3.387038 3.875673 3.403508 38 H 2.149585 1.084026 2.156406 3.409042 3.875726 39 H 3.875293 3.409211 2.155474 1.084138 2.150607 40 H 3.397336 3.875517 3.392364 2.145567 1.083808 41 H 8.330575 9.134752 8.768144 7.507191 6.515429 42 H 11.935245 12.947672 12.800241 11.615301 10.482712 43 H 11.011962 12.183218 12.308813 11.288581 10.018431 44 H 7.008797 8.169595 8.489872 7.733437 6.498771 45 H 5.362278 6.454068 6.740788 6.028802 4.846152 46 H 6.426856 7.412510 7.281848 6.126394 4.894912 47 H 6.781665 7.935135 8.076552 7.110771 5.798513 48 H 7.826527 8.927433 8.917121 7.806376 6.524433 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403686 1.386437 0.000000 29 C 2.824258 2.432337 1.385524 0.000000 30 C 2.444274 2.791758 2.382443 1.391312 0.000000 31 C 1.394855 2.381594 2.719145 2.393192 1.384714 32 H 5.538652 5.469301 6.253949 7.026046 7.080496 33 H 3.040361 3.527413 3.895435 3.877665 3.430273 34 H 3.200029 3.616532 5.002520 5.883982 5.639303 35 H 2.742182 4.021561 4.969132 5.020758 4.065003 36 H 7.287522 8.327878 9.606341 10.008043 9.165512 37 H 8.326234 9.167503 10.531250 11.147253 10.472778 38 H 10.061707 10.679100 12.065238 12.865037 12.364872 39 H 8.196644 8.277398 9.579905 10.693015 10.636978 40 H 5.934885 6.204306 7.555549 8.546117 8.357581 41 H 2.150607 1.082295 2.147102 3.405976 3.873896 42 H 3.907239 3.405653 2.144993 1.083287 2.166070 43 H 3.410074 3.874738 3.381051 2.166598 1.083607 44 H 2.744267 3.987359 4.914026 4.965450 4.031964 45 H 3.457139 4.471208 5.688197 6.113009 5.416596 46 H 3.348324 3.695898 4.802862 5.519240 5.292257 47 H 4.008176 4.731938 5.658295 5.991924 5.437190 48 H 2.668173 3.178416 3.940024 4.283189 3.913578 31 32 33 34 35 31 C 0.000000 32 H 6.384019 0.000000 33 H 2.974584 4.164676 0.000000 34 H 4.434888 4.950624 4.913529 0.000000 35 H 2.795617 7.125431 4.725426 3.519426 0.000000 36 H 7.804278 8.852364 8.521320 5.292215 5.201307 37 H 9.091140 8.502103 9.252414 5.687861 6.804411 38 H 11.009135 9.259514 10.900866 7.068817 8.938533 39 H 9.471342 7.453457 9.515217 5.040533 8.089287 40 H 7.146504 6.509567 7.577033 2.788625 5.628662 41 H 3.371778 5.127078 4.113029 3.184763 4.515877 42 H 3.388297 7.785458 4.639622 6.936869 6.027669 43 H 2.134417 7.874579 3.947434 6.557143 4.533008 44 H 2.797422 5.164570 2.698630 3.628774 2.582701 45 H 4.098341 4.601413 3.800488 2.523106 3.094067 46 H 4.289882 7.314819 6.172714 2.630039 3.062833 47 H 4.443145 8.542905 6.760384 3.901351 2.515362 48 H 3.113552 7.776456 5.646027 3.729927 2.484061 36 37 38 39 40 36 H 0.000000 37 H 2.305898 0.000000 38 H 4.709783 2.464677 0.000000 39 H 6.293295 4.959747 4.301502 0.000000 40 H 4.752334 4.297726 4.959514 2.479680 0.000000 41 H 8.259613 8.869076 10.176290 7.458006 5.543350 42 H 11.070252 12.230350 13.939172 11.678634 9.571485 43 H 9.653230 11.093847 13.090499 11.585322 9.264007 44 H 5.957459 7.007324 8.971894 8.262331 6.071442 45 H 4.828149 5.470957 7.275266 6.601268 4.538128 46 H 5.804912 6.862499 8.439965 6.354506 4.009781 47 H 5.388653 6.970317 8.868857 7.527386 5.132378 48 H 6.710743 8.106137 9.919316 8.072096 5.681371 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481382 5.962663 4.503901 0.000000 45 H 4.552215 7.168355 6.065402 1.778316 0.000000 46 H 3.524370 6.482547 6.129035 4.755607 4.375879 47 H 4.897015 6.912741 6.021896 4.917766 4.847742 48 H 3.518074 5.186038 4.624954 4.443383 4.751236 46 47 48 46 H 0.000000 47 H 1.776535 0.000000 48 H 1.775945 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360642 0.0722581 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9103620516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000066 -0.000055 0.000071 Rot= 1.000000 0.000002 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 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 -0.000001739 -0.000004108 -0.000000110 2 9 -0.000000738 -0.000002235 0.000001564 3 9 -0.000000846 0.000003631 0.000002879 4 8 -0.000000728 0.000001656 0.000002977 5 7 -0.000000052 -0.000001344 0.000003440 6 7 -0.000003344 -0.000001213 -0.000000548 7 7 -0.000004862 0.000002779 -0.000000334 8 7 0.000002288 -0.000001903 -0.000002069 9 7 0.000003514 0.000000069 0.000002027 10 6 -0.000005181 0.000003779 0.000004272 11 6 0.000001418 0.000004500 -0.000001466 12 6 -0.000002360 0.000005618 0.000002056 13 6 0.000005200 -0.000006019 -0.000000111 14 6 -0.000002280 -0.000000356 -0.000001233 15 6 0.000001482 -0.000001967 -0.000003044 16 6 0.000001672 -0.000000171 -0.000000807 17 6 0.000001217 -0.000002024 -0.000001182 18 6 -0.000000615 -0.000001787 -0.000000552 19 6 -0.000002992 0.000002670 -0.000003155 20 6 -0.000000375 -0.000000458 -0.000002260 21 6 -0.000000348 -0.000002054 0.000002008 22 6 -0.000002626 0.000000233 0.000001131 23 6 0.000003826 -0.000001153 -0.000000330 24 6 0.000002674 0.000000325 -0.000001293 25 6 0.000002669 0.000000196 -0.000000817 26 6 -0.000001976 0.000002788 0.000000034 27 6 -0.000000883 0.000002681 0.000000418 28 6 0.000005682 0.000001139 -0.000003831 29 6 -0.000002403 0.000001612 0.000003323 30 6 -0.000000808 0.000000735 -0.000000842 31 6 0.000001361 -0.000001752 -0.000001394 32 1 -0.000003431 0.000002661 0.000002493 33 1 -0.000003270 0.000000016 0.000001786 34 1 0.000000997 0.000000791 0.000000431 35 1 0.000000766 -0.000002043 -0.000000918 36 1 -0.000000827 -0.000003364 -0.000001584 37 1 -0.000000005 -0.000003159 -0.000000895 38 1 -0.000000536 -0.000001402 -0.000000762 39 1 0.000001993 0.000001670 -0.000000341 40 1 0.000002037 0.000000206 0.000000105 41 1 0.000000874 0.000002099 0.000000674 42 1 0.000000665 0.000001946 0.000000059 43 1 -0.000000466 -0.000000380 0.000000146 44 1 -0.000001987 -0.000001715 0.000001549 45 1 -0.000002362 -0.000001618 -0.000000858 46 1 0.000002597 -0.000000289 -0.000000488 47 1 0.000003250 -0.000001134 -0.000001439 48 1 0.000001858 -0.000000150 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006019 RMS 0.000002191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004657 RMS 0.000001000 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.95D-09 DEPred=-1.78D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.74D-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 --- 0.00151 0.00265 0.00310 0.00401 0.00729 Eigenvalues --- 0.00975 0.01112 0.01259 0.01479 0.01634 Eigenvalues --- 0.01767 0.01794 0.01872 0.02097 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02204 Eigenvalues --- 0.02209 0.02210 0.02215 0.02220 0.02233 Eigenvalues --- 0.02243 0.02263 0.02267 0.02279 0.02379 Eigenvalues --- 0.02454 0.02469 0.02550 0.02935 0.03750 Eigenvalues --- 0.04499 0.04810 0.04890 0.05281 0.05475 Eigenvalues --- 0.05606 0.05663 0.05893 0.06718 0.06844 Eigenvalues --- 0.07209 0.08354 0.08458 0.09456 0.12716 Eigenvalues --- 0.15551 0.15604 0.15969 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16028 0.16119 0.16271 0.16874 0.17424 Eigenvalues --- 0.19064 0.19474 0.20548 0.22002 0.22331 Eigenvalues --- 0.22706 0.22995 0.23441 0.23580 0.23984 Eigenvalues --- 0.24343 0.24625 0.24786 0.24831 0.24976 Eigenvalues --- 0.25007 0.25140 0.25399 0.25966 0.26077 Eigenvalues --- 0.28332 0.29095 0.29433 0.30516 0.30864 Eigenvalues --- 0.32920 0.33172 0.34465 0.34539 0.34608 Eigenvalues --- 0.34665 0.34800 0.35030 0.35196 0.35353 Eigenvalues --- 0.35447 0.35494 0.35544 0.35557 0.35594 Eigenvalues --- 0.35679 0.35806 0.35848 0.36093 0.36653 Eigenvalues --- 0.38423 0.39848 0.40284 0.41969 0.42553 Eigenvalues --- 0.43010 0.43510 0.45803 0.46008 0.46683 Eigenvalues --- 0.46924 0.47136 0.47361 0.47451 0.47719 Eigenvalues --- 0.48005 0.48824 0.49640 0.50396 0.53038 Eigenvalues --- 0.53282 0.53834 0.54285 0.56305 0.60350 Eigenvalues --- 0.64895 0.70625 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.71727118D-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= 1.50986716D-03 Quartic linear search produced a step of -0.00424. Iteration 1 RMS(Cart)= 0.00010718 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 3.27778 0.00000 -0.00000 0.00000 0.00000 3.27778 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55825 R4 2.53868 -0.00000 0.00000 -0.00001 -0.00001 2.53868 R5 2.65510 -0.00000 0.00000 -0.00001 -0.00001 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54749 -0.00000 -0.00000 -0.00000 -0.00000 2.54749 R8 2.54253 0.00000 -0.00000 0.00001 0.00001 2.54253 R9 2.73894 -0.00000 0.00000 -0.00001 -0.00001 2.73893 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18799 0.00000 -0.00000 0.00000 0.00000 2.18799 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92936 0.00000 -0.00000 0.00001 0.00001 2.92937 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94802 0.00000 0.00000 -0.00001 -0.00001 2.94802 R22 2.87994 0.00000 -0.00000 0.00001 0.00001 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84710 R25 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 -0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00001 -0.00001 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64546 0.00000 -0.00000 0.00001 0.00001 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 -0.00000 0.00001 0.00001 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00001 -0.00001 1.86972 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A5 2.25654 0.00000 0.00000 0.00000 0.00000 2.25654 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12414 -0.00000 0.00000 -0.00001 -0.00001 2.12413 A11 2.15242 -0.00000 -0.00000 0.00001 0.00001 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14312 -0.00000 -0.00000 0.00000 0.00000 2.14312 A14 2.21342 0.00000 0.00000 0.00000 0.00000 2.21342 A15 1.94487 -0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90320 0.00000 -0.00000 0.00001 0.00001 1.90321 A17 1.85899 0.00000 -0.00000 0.00001 0.00001 1.85900 A18 1.93223 0.00000 -0.00000 0.00000 0.00000 1.93224 A19 1.91831 -0.00000 0.00000 -0.00001 -0.00001 1.91829 A20 1.90446 -0.00000 0.00000 -0.00001 -0.00001 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93148 0.00000 -0.00000 0.00001 0.00001 1.93149 A23 1.86686 0.00000 0.00000 0.00002 0.00002 1.86687 A24 1.91996 0.00000 0.00000 -0.00001 -0.00001 1.91995 A25 1.90641 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92529 -0.00000 0.00000 -0.00002 -0.00002 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 0.00001 0.00001 1.92760 A29 1.88702 0.00000 0.00000 -0.00001 -0.00001 1.88702 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 -0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00001 -0.00001 1.91722 A34 1.92457 -0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 0.00000 0.00000 1.89401 A39 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3.13801 D100 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00411 D101 -3.11037 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 0.00000 0.00000 -0.00001 -0.00001 0.02562 D103 0.00031 0.00000 -0.00000 0.00001 0.00001 0.00032 D104 3.13631 0.00000 -0.00000 0.00000 0.00000 3.13632 D105 -0.02021 0.00000 0.00000 0.00001 0.00001 -0.02020 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00156 -0.00000 0.00000 -0.00001 -0.00001 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00112 D111 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00001 0.00001 -3.13486 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D115 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00001 -0.00001 3.13948 D117 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00136 0.00000 -0.00000 0.00001 0.00001 0.00137 D123 -0.01002 0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13909 0.00000 -0.00000 0.00001 0.00001 -3.13908 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000606 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-8.178248D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963104 7.944614 6.662051 2 9 0 -2.015796 10.801267 2.890763 3 9 0 2.345777 9.537578 -0.061173 4 8 0 1.107332 8.410661 4.436729 5 7 0 1.135597 11.166905 5.059073 6 7 0 2.179984 10.896565 5.867449 7 7 0 2.709373 12.546179 4.417438 8 7 0 -0.482212 7.355776 6.490063 9 7 0 3.711419 4.228738 12.043189 10 6 0 3.096540 11.747851 5.447532 11 6 0 1.470160 12.146346 4.199422 12 6 0 -0.086494 10.391538 5.136535 13 6 0 -0.045253 9.172148 4.180307 14 6 0 -1.329605 8.305974 4.364302 15 6 0 -1.301475 7.077262 3.445379 16 6 0 -1.462126 7.859046 5.796989 17 6 0 -2.194843 7.254606 8.034007 18 6 0 -0.875707 7.013201 7.768945 19 6 0 2.937626 4.701756 11.323408 20 6 0 0.107758 6.425879 8.697058 21 6 0 -0.142549 6.375458 10.074532 22 6 0 0.779843 5.808069 10.939379 23 6 0 1.975755 5.288746 10.429595 24 6 0 2.242190 5.341596 9.057252 25 6 0 1.310255 5.908063 8.200306 26 6 0 0.058568 9.665425 2.742083 27 6 0 1.172748 9.356792 1.962754 28 6 0 1.261859 9.847916 0.669280 29 6 0 0.281045 10.645943 0.102857 30 6 0 -0.835374 10.960032 0.871432 31 6 0 -0.924239 10.467936 2.162701 32 1 0 4.075197 11.799122 5.903011 33 1 0 0.786979 12.530032 3.453944 34 1 0 0.981003 7.981529 5.302132 35 1 0 -2.195615 8.925353 4.117006 36 1 0 -2.751464 7.049403 8.936294 37 1 0 -1.056349 6.797361 10.478950 38 1 0 0.585048 5.772124 12.005153 39 1 0 3.171230 4.938170 8.670614 40 1 0 1.505841 5.946695 7.134992 41 1 0 1.964495 8.741326 2.369817 42 1 0 0.393670 11.009085 -0.911518 43 1 0 -1.635841 11.580315 0.485810 44 1 0 -0.933787 11.037837 4.901418 45 1 0 -0.172745 10.050813 6.169877 46 1 0 -0.412569 6.478429 3.654150 47 1 0 -2.188464 6.461703 3.609490 48 1 0 -1.281041 7.383847 2.397184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824984 0.000000 3 F 8.713409 5.416101 0.000000 4 O 4.662371 4.225983 4.799460 0.000000 5 N 5.454544 3.842725 5.507827 2.825772 0.000000 6 N 5.983040 5.145319 6.084645 3.062232 1.348073 7 N 7.641315 5.263333 5.407573 4.435022 2.188804 8 N 2.555608 5.213275 7.461667 2.802786 4.380610 9 N 9.344176 12.639858 13.287752 9.062448 10.175996 10 C 7.256649 5.793882 5.982875 4.014413 2.081753 11 C 6.585813 3.959004 5.071987 3.760759 1.345451 12 C 4.073024 2.988909 5.801841 2.416365 1.449379 13 C 4.022406 2.863562 4.882695 1.405015 2.479050 14 C 2.842279 2.978029 5.883036 2.440260 3.839903 15 C 3.722941 3.832240 5.625967 2.926273 5.026778 16 C 1.734528 4.172452 7.185795 2.959172 4.270201 17 C 1.717149 6.250106 9.558302 5.018090 5.937015 18 C 2.539679 6.280597 8.835224 4.121771 5.351822 19 C 8.189200 11.526053 12.383220 8.033199 9.180814 20 C 3.984721 7.574071 9.560231 4.805092 6.063721 21 C 4.697107 8.643111 10.905196 6.122832 7.053117 22 C 6.072068 9.875617 11.720645 7.011789 7.963773 23 C 6.755764 10.156492 11.324562 6.812851 8.006317 24 C 6.293471 9.271679 10.038062 5.661828 7.151518 25 C 4.977486 7.949673 9.082826 4.524233 6.128072 26 C 5.240023 2.369647 3.620209 2.355030 2.963592 27 C 6.417392 3.621398 2.346265 2.649528 3.586793 28 C 7.575366 4.072700 1.343410 4.035251 4.585406 29 C 7.800302 3.615526 2.349148 4.945876 5.056257 30 C 6.866677 2.344419 3.607332 4.794240 4.632910 31 C 5.546916 1.353765 4.062535 3.678433 3.622217 32 H 8.060463 6.868009 6.608856 4.737075 3.123008 33 H 6.736552 3.340860 4.872441 4.247082 2.134500 34 H 4.172136 4.769321 5.748821 0.974184 3.198374 35 H 2.833398 2.248345 6.201309 3.358063 4.124199 36 H 2.453238 7.153050 10.636132 6.081892 6.862646 37 H 4.418215 8.633214 11.409534 6.617604 7.298809 38 H 6.771841 10.729807 12.762251 8.032166 8.812196 39 H 7.120609 9.730766 9.903537 5.851807 7.482257 40 H 4.918010 7.347263 8.086083 3.675672 5.630019 41 H 6.583255 4.511923 2.586331 2.261900 3.715184 42 H 8.832772 4.506224 2.588269 5.988728 6.018581 43 H 7.288752 2.556381 4.508353 5.760336 5.363442 44 H 4.097071 2.295526 6.134625 3.359190 2.079391 45 H 3.530497 3.835701 6.740353 2.707859 2.047268 46 H 4.207421 4.673330 5.547115 2.579932 5.133462 47 H 3.480979 4.402067 6.595007 3.917273 5.940504 48 H 4.618753 3.530190 4.882201 3.304303 5.218939 6 7 8 9 10 6 N 0.000000 7 N 2.259206 0.000000 8 N 4.473492 6.436014 0.000000 9 N 9.216559 11.328548 7.629031 0.000000 10 C 1.319505 1.359530 5.760613 10.020869 0.000000 11 C 2.201844 1.320245 5.657593 11.368220 2.088466 12 C 2.434380 3.602284 3.347310 10.005304 3.473904 13 C 3.282034 4.362142 2.970709 10.018722 4.255699 14 C 4.613874 5.856237 2.477864 10.049930 5.710575 15 C 5.707368 6.851339 3.165258 10.352078 6.720532 16 C 4.743042 6.424467 1.301485 8.885928 6.002196 17 C 6.090727 8.070419 2.308052 7.753279 7.407958 18 C 5.294662 7.395894 1.381208 6.860329 6.601864 19 C 8.289581 10.453683 6.488478 1.157837 9.175980 20 C 5.682239 7.908326 2.466496 5.386130 6.914884 21 C 6.598039 8.843867 3.731597 4.830846 7.795090 22 C 7.319676 9.573971 4.876945 3.508108 8.414777 23 C 7.232048 9.452754 5.082729 2.596118 8.233902 24 C 6.405966 8.582084 4.250853 3.508975 7.402709 25 C 5.575285 7.767381 2.869450 4.832543 6.698634 26 C 3.972912 4.258207 4.435569 11.375915 4.570036 27 C 4.316489 4.308002 5.219146 11.591245 4.643471 28 C 5.381782 4.839898 6.567652 12.920577 5.459625 29 C 6.074480 5.303139 7.225245 13.982829 6.140584 30 C 5.835803 5.258826 6.684638 13.812740 6.084513 31 C 4.852328 4.754585 5.348550 12.571434 5.347427 32 H 2.099454 2.151859 6.392022 9.754221 1.080675 33 H 3.230121 2.150391 6.132030 12.297924 3.149647 34 H 3.202277 4.960442 1.985887 8.184159 4.322247 35 H 5.108385 6.104060 3.321253 10.944205 6.143590 36 H 6.966896 8.969691 3.350734 7.705699 8.273211 37 H 6.967300 9.163597 4.068499 5.637045 8.189567 38 H 8.153228 10.391054 5.836370 3.486787 9.220591 39 H 6.659037 8.728381 4.893594 3.488461 7.534295 40 H 5.153868 7.237872 2.520674 5.648570 6.247500 41 H 4.113991 4.384575 4.988241 10.816160 4.448938 42 H 7.011275 6.010233 8.300435 14.993498 6.949014 43 H 6.632502 5.938980 7.431597 14.704145 6.858731 44 H 3.263241 3.972650 4.035504 10.906267 4.128668 45 H 2.518352 4.195772 2.731577 9.136688 3.753658 46 H 5.580318 6.866347 2.969342 9.614800 6.580036 47 H 6.621912 7.852543 3.465307 10.531952 7.697599 48 H 6.029977 6.830411 4.170200 11.310384 6.892922 11 12 13 14 15 11 C 0.000000 12 C 2.526005 0.000000 13 C 3.338068 1.550157 0.000000 14 C 4.755453 2.547793 1.560023 0.000000 15 C 5.826333 3.914155 2.550835 1.534583 0.000000 16 C 5.434286 2.956700 2.519013 1.506618 2.483357 17 C 7.215637 4.762439 4.811311 3.914173 4.678148 18 C 6.677856 4.354951 4.269547 3.669997 4.344951 19 C 10.408004 8.932878 8.939008 8.923498 9.256152 20 C 7.403284 5.333058 5.288331 4.936957 5.476346 21 C 8.391716 6.365207 6.524786 6.143511 6.766189 22 C 9.277786 7.445248 7.594923 7.343088 7.880531 23 C 9.278866 7.635957 7.630130 7.537695 7.919488 24 C 8.396379 6.804168 6.609850 6.600685 6.860263 25 C 7.412747 5.607062 5.352761 5.237726 5.549548 26 C 3.204903 2.506329 1.524004 2.531151 3.007146 27 C 3.587862 3.567812 2.536762 3.624007 3.676440 28 C 4.217591 4.697866 3.806903 4.769324 4.685501 29 C 4.521842 5.053487 4.347889 5.121481 5.139291 30 C 4.218809 4.367506 3.843107 4.414569 4.681704 31 C 3.563488 3.090525 2.553903 3.112145 3.644755 32 H 3.131932 4.459647 5.181391 6.616767 7.566011 33 H 1.081521 2.857835 3.534911 4.811584 5.839041 34 H 4.336006 2.641044 1.931131 2.514697 3.078138 35 H 4.880522 2.763608 2.165403 1.093050 2.160095 36 H 8.138728 5.719275 5.869331 4.950128 5.679207 37 H 8.627130 6.511538 6.806970 6.303928 7.043405 38 H 10.116500 8.304689 8.554862 8.274594 8.861833 39 H 8.651185 7.269230 6.959540 7.081239 7.203047 40 H 6.859630 5.126987 4.641078 4.613316 4.772049 41 H 3.896920 3.818963 2.739081 3.875383 3.820013 42 H 5.345456 6.098432 5.430807 6.173391 6.108624 43 H 4.874274 5.044097 4.688128 5.085055 5.398920 44 H 2.738713 1.091279 2.188673 2.812159 4.235729 45 H 3.312566 1.091480 2.178692 2.764578 4.187950 46 H 5.997272 4.197167 2.769094 2.164530 1.091942 47 H 6.785921 4.711024 3.502241 2.169957 1.092060 48 H 5.787795 4.239952 2.811533 2.173069 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430324 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609042 5.702499 0.000000 20 C 3.595679 2.535427 1.474294 4.228294 0.000000 21 C 4.715899 3.024658 2.501994 3.721350 1.400939 22 C 5.973032 4.402545 3.774233 2.455084 2.421031 23 C 6.315577 5.195895 4.264228 1.438282 2.790013 24 C 5.539750 4.939017 3.765007 2.455298 2.420994 25 C 4.155523 3.758530 2.487134 3.722537 1.400321 26 C 3.861083 6.236536 5.759905 10.323087 6.779292 27 C 4.887449 7.253963 6.587901 10.602169 7.421274 28 C 6.137515 8.538925 7.937886 11.949962 8.802698 29 C 6.574844 8.974093 8.561764 12.972723 9.575973 30 C 5.854061 8.178070 7.946998 12.753248 9.093319 31 C 4.505960 6.812648 6.585402 11.492667 7.752488 32 H 6.796866 8.031636 7.134298 9.002631 7.240098 33 H 5.689151 7.595944 7.198554 11.306442 8.075411 34 H 2.495750 4.251771 3.235768 7.130291 3.835117 35 H 2.120698 4.258439 4.328411 9.804140 5.703488 36 H 3.489005 1.079841 2.209634 6.601175 2.936182 37 H 4.817945 2.735505 2.724582 4.588737 2.160621 38 H 6.862031 5.069077 4.649681 2.673030 3.405686 39 H 6.185243 5.879275 4.636427 2.673532 3.405707 40 H 3.775735 4.026651 2.685349 4.598120 2.150419 41 H 4.926018 7.182860 6.340642 9.870760 6.988758 42 H 7.640077 10.040863 9.639960 13.998125 10.649519 43 H 6.487421 8.717771 8.630202 13.626617 9.850530 44 H 3.344533 5.071116 4.942042 9.817114 6.063156 45 H 2.570095 3.922070 3.504034 8.052682 4.427806 46 H 2.756707 4.791879 4.175167 8.555577 5.069953 47 H 2.695419 4.495007 4.396424 9.427552 5.581869 48 H 3.437627 5.711875 5.399767 10.230750 6.521877 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399922 0.000000 24 C 2.791184 2.428674 1.398966 0.000000 25 C 2.416986 2.791748 2.407524 1.386991 0.000000 26 C 8.039226 9.088184 9.051451 7.958961 6.743641 27 C 8.741814 9.660621 9.427683 8.221765 7.128793 28 C 10.123690 11.046611 10.796269 9.572149 8.499478 29 C 10.855910 11.877880 11.756408 10.590722 9.437980 30 C 10.305114 11.424324 11.464048 10.394511 9.156337 31 C 8.941840 10.082080 10.177205 9.156444 7.889112 32 H 8.037855 8.492178 8.202598 7.416792 6.901236 33 H 9.087078 10.060644 10.124678 9.229751 8.164082 34 H 5.159228 6.045076 5.876349 4.760332 3.578698 35 H 6.797733 8.069423 8.394881 7.546089 6.169968 36 H 2.925104 4.245396 5.260843 5.278998 4.282745 37 H 1.084706 2.135953 3.387036 3.875673 3.403512 38 H 2.149582 1.084026 2.156411 3.409046 3.875728 39 H 3.875295 3.409215 2.155475 1.084139 2.150606 40 H 3.397340 3.875519 3.392362 2.145562 1.083807 41 H 8.330642 9.134811 8.768150 7.507134 6.515367 42 H 11.935297 12.947719 12.800238 11.615241 10.482647 43 H 11.011996 12.183244 12.308790 11.288506 10.018352 44 H 7.008920 8.169699 8.489890 7.733366 6.498690 45 H 5.362413 6.454180 6.740811 6.028729 4.846061 46 H 6.426883 7.412543 7.281902 6.126472 4.894995 47 H 6.781591 7.935070 8.076532 7.110797 5.798546 48 H 7.826538 8.927452 8.917163 7.806437 6.524491 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403689 1.386440 0.000000 29 C 2.824257 2.432337 1.385525 0.000000 30 C 2.444273 2.791758 2.382446 1.391313 0.000000 31 C 1.394854 2.381591 2.719146 2.393189 1.384713 32 H 5.538722 5.469444 6.254120 7.026180 7.080577 33 H 3.040280 3.527310 3.895331 3.877569 3.430203 34 H 3.200038 3.616568 5.002559 5.884005 5.639309 35 H 2.742163 4.021543 4.969110 5.020724 4.064962 36 H 7.287531 8.327890 9.606350 10.008038 9.165501 37 H 8.326341 9.167615 10.531363 11.147355 10.472873 38 H 10.061781 10.679186 12.065329 12.865115 12.364939 39 H 8.196529 8.277291 9.579804 10.692909 10.636867 40 H 5.934746 6.204173 7.555428 8.545993 8.357453 41 H 2.150604 1.082294 2.147106 3.405977 3.873896 42 H 3.907238 3.405653 2.144991 1.083288 2.166072 43 H 3.410072 3.874738 3.381055 2.166601 1.083607 44 H 2.744269 3.987374 4.914037 4.965439 4.031938 45 H 3.457138 4.471231 5.688218 6.113006 5.416574 46 H 3.348250 3.695811 4.802769 5.519144 5.292167 47 H 4.008164 4.731916 5.658268 5.991896 5.437166 48 H 2.668165 3.178415 3.940003 4.283144 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384070 0.000000 33 H 2.974528 4.164677 0.000000 34 H 4.434884 4.950668 4.913484 0.000000 35 H 2.795579 7.125409 4.725381 3.519408 0.000000 36 H 7.804273 8.852341 8.521387 5.292193 5.201317 37 H 9.091236 8.502329 9.252680 5.687926 6.804456 38 H 11.009199 9.259697 10.901067 7.068857 8.938557 39 H 9.471226 7.453151 9.514971 5.040417 8.089252 40 H 7.146369 6.509246 7.576754 2.788437 5.628626 41 H 3.371774 5.127245 4.112926 3.184811 4.515866 42 H 3.388296 7.785602 4.639529 6.936894 6.027635 43 H 2.134415 7.874637 3.947384 6.557141 4.532962 44 H 2.797401 5.164559 2.698678 3.628776 2.582654 45 H 4.098317 4.601393 3.800512 2.523104 3.094017 46 H 4.289800 7.314862 6.172592 2.630057 3.062829 47 H 4.443125 8.542935 6.760330 3.901337 2.515392 48 H 3.113502 7.776553 5.645943 3.729986 2.484044 36 37 38 39 40 36 H 0.000000 37 H 2.305803 0.000000 38 H 4.709740 2.464668 0.000000 39 H 6.293345 4.959748 4.301507 0.000000 40 H 4.752400 4.297733 4.959516 2.479673 0.000000 41 H 8.259630 8.869190 10.176381 7.457899 5.543214 42 H 11.070246 12.230451 13.939253 11.678532 9.571366 43 H 9.653209 11.093931 13.090557 11.585208 9.263880 44 H 5.957498 7.007534 8.972048 8.262200 6.071274 45 H 4.828179 5.471180 7.275429 6.601134 4.537938 46 H 5.804954 6.862512 8.439986 6.354599 4.009901 47 H 5.388617 6.970210 8.868767 7.527446 5.132474 48 H 6.710734 8.106133 9.919325 8.072173 5.681456 41 42 43 44 45 41 H 0.000000 42 H 4.286884 0.000000 43 H 4.956991 2.529377 0.000000 44 H 4.481406 5.962649 4.503860 0.000000 45 H 4.552253 7.168352 6.065364 1.778311 0.000000 46 H 3.524294 6.482451 6.128948 4.755580 4.375880 47 H 4.896992 6.912714 6.021873 4.917753 4.847722 48 H 3.518097 5.185992 4.624887 4.443357 4.751236 46 47 48 46 H 0.000000 47 H 1.776535 0.000000 48 H 1.775947 1.772978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722582 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9105227696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000133 -0.000029 0.000046 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3023 2457. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001274 -0.000002910 -0.000001224 2 9 -0.000001127 -0.000001486 -0.000001000 3 9 0.000000986 0.000003178 0.000001426 4 8 -0.000000185 0.000002087 -0.000000051 5 7 0.000001843 -0.000001997 0.000000225 6 7 -0.000005107 0.000003719 0.000002257 7 7 -0.000003457 0.000005208 0.000001923 8 7 0.000001727 -0.000001098 -0.000000840 9 7 0.000002460 0.000000810 0.000001319 10 6 -0.000002772 -0.000000690 0.000001014 11 6 -0.000000760 0.000003351 0.000001382 12 6 -0.000004195 0.000001436 0.000001605 13 6 0.000002629 -0.000000557 -0.000001331 14 6 -0.000003996 -0.000003526 -0.000001331 15 6 0.000003453 -0.000001387 -0.000001941 16 6 0.000001413 0.000000368 -0.000001436 17 6 0.000000771 -0.000002579 -0.000002609 18 6 0.000000260 -0.000001791 -0.000000245 19 6 -0.000000716 0.000001213 -0.000001645 20 6 0.000000746 -0.000001261 -0.000001370 21 6 -0.000000192 -0.000001614 0.000000177 22 6 0.000000123 -0.000001127 0.000000611 23 6 0.000001174 0.000000334 -0.000000974 24 6 0.000003291 -0.000000253 0.000000554 25 6 0.000000717 0.000000596 -0.000000384 26 6 -0.000000433 0.000000743 0.000001909 27 6 -0.000000478 0.000002627 0.000000302 28 6 0.000002771 0.000001558 0.000000473 29 6 -0.000001563 0.000001331 0.000002006 30 6 -0.000000929 0.000000809 -0.000000967 31 6 0.000000331 -0.000000530 0.000000771 32 1 -0.000003206 0.000003193 0.000002095 33 1 -0.000003373 -0.000000124 0.000001572 34 1 0.000001530 0.000000142 0.000001037 35 1 0.000000169 -0.000002843 -0.000000165 36 1 -0.000000267 -0.000003543 -0.000001804 37 1 -0.000000251 -0.000002929 -0.000001086 38 1 -0.000000260 -0.000001475 -0.000000911 39 1 0.000001607 0.000001812 -0.000000038 40 1 0.000001644 0.000000508 -0.000000079 41 1 0.000001490 0.000001696 0.000000684 42 1 0.000000293 0.000001893 0.000000350 43 1 -0.000000316 -0.000000387 -0.000000202 44 1 -0.000001293 -0.000001446 0.000001087 45 1 -0.000001444 -0.000000818 -0.000000304 46 1 0.000001907 -0.000000487 -0.000000900 47 1 0.000002447 -0.000001513 -0.000001510 48 1 0.000001812 -0.000000242 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005208 RMS 0.000001770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002999 RMS 0.000000624 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.84D-10 DEPred=-8.18D-10 R= 9.58D-01 Trust test= 9.58D-01 RLast= 4.44D-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 --- 0.00154 0.00232 0.00312 0.00362 0.00727 Eigenvalues --- 0.00971 0.01123 0.01258 0.01431 0.01628 Eigenvalues --- 0.01769 0.01794 0.01871 0.02098 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02187 0.02201 Eigenvalues --- 0.02209 0.02211 0.02215 0.02222 0.02233 Eigenvalues --- 0.02245 0.02264 0.02266 0.02283 0.02382 Eigenvalues --- 0.02451 0.02488 0.02685 0.02955 0.03934 Eigenvalues --- 0.04526 0.04830 0.05082 0.05344 0.05497 Eigenvalues --- 0.05624 0.05662 0.05930 0.06710 0.06924 Eigenvalues --- 0.07445 0.08410 0.08474 0.09499 0.12696 Eigenvalues --- 0.15509 0.15682 0.15963 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16006 Eigenvalues --- 0.16024 0.16062 0.16301 0.17081 0.17217 Eigenvalues --- 0.19043 0.19599 0.20684 0.22027 0.22159 Eigenvalues --- 0.22645 0.22972 0.23218 0.23556 0.23985 Eigenvalues --- 0.24465 0.24616 0.24795 0.24850 0.24964 Eigenvalues --- 0.25006 0.25218 0.25493 0.25959 0.26363 Eigenvalues --- 0.28407 0.29182 0.29415 0.30679 0.32038 Eigenvalues --- 0.32993 0.33117 0.34494 0.34599 0.34663 Eigenvalues --- 0.34704 0.34847 0.34928 0.35285 0.35376 Eigenvalues --- 0.35484 0.35493 0.35543 0.35561 0.35594 Eigenvalues --- 0.35686 0.35813 0.36024 0.36121 0.37251 Eigenvalues --- 0.38567 0.39884 0.40086 0.42004 0.42533 Eigenvalues --- 0.43053 0.43587 0.45800 0.46039 0.46669 Eigenvalues --- 0.46812 0.46937 0.47284 0.47472 0.47799 Eigenvalues --- 0.48059 0.49077 0.49844 0.50579 0.52817 Eigenvalues --- 0.53442 0.54044 0.54443 0.56119 0.60240 Eigenvalues --- 0.65022 0.68950 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.43773345D-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= 1.53823750D-03 Quartic linear search produced a step of -0.08285. Iteration 1 RMS(Cart)= 0.00006775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27778 0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55825 -0.00000 -0.00000 0.00000 0.00000 2.55825 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54749 -0.00000 0.00000 -0.00000 -0.00000 2.54749 R8 2.54253 0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73893 0.00000 0.00000 0.00000 0.00000 2.73893 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18799 0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92937 0.00000 -0.00000 0.00001 0.00001 2.92938 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94802 0.00000 0.00000 0.00001 0.00001 2.94802 R22 2.87995 -0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84710 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25654 0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14312 -0.00000 -0.00000 -0.00001 -0.00001 2.14311 A14 2.21342 0.00000 -0.00000 0.00001 0.00001 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 0.00001 0.00001 1.90322 A17 1.85900 0.00000 -0.00000 -0.00000 -0.00000 1.85900 A18 1.93224 0.00000 -0.00000 0.00001 0.00001 1.93225 A19 1.91829 -0.00000 0.00000 -0.00001 -0.00001 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00001 -0.00001 1.91301 A22 1.93149 0.00000 -0.00000 0.00001 0.00000 1.93150 A23 1.86687 -0.00000 -0.00000 0.00000 0.00000 1.86688 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92760 -0.00000 -0.00000 -0.00001 -0.00001 1.92759 A29 1.88702 0.00000 0.00000 0.00000 0.00001 1.88702 A30 1.91083 0.00000 0.00000 0.00001 0.00001 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91722 0.00000 0.00000 0.00000 0.00000 1.91722 A34 1.92457 -0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A38 1.89401 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13618 -0.00000 -0.00000 -0.00000 -0.00000 2.13618 A41 2.15901 0.00000 0.00000 0.00000 0.00000 2.15901 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.10987 -0.00000 0.00000 -0.00001 -0.00001 2.10986 A44 2.24706 -0.00000 -0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 0.00000 2.09799 A53 2.07976 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09351 A57 2.09025 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A62 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10463 0.00000 -0.00000 0.00000 0.00000 2.10463 A64 2.08343 -0.00000 -0.00000 0.00000 0.00000 2.08343 A65 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10631 -0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A72 2.06837 0.00000 -0.00000 0.00000 0.00000 2.06838 A73 2.07365 0.00000 -0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06261 0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 -0.00000 -0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 0.00000 0.00000 -0.00000 0.00000 2.07876 A82 2.05529 -0.00000 -0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 -0.00000 0.00000 0.00000 2.14908 A84 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 A85 3.14227 -0.00000 -0.00000 -0.00000 -0.00000 3.14227 D1 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D2 3.12111 -0.00000 -0.00000 -0.00001 -0.00001 3.12110 D3 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11211 0.00000 0.00000 -0.00000 -0.00000 -3.11211 D5 1.22664 -0.00000 -0.00000 -0.00001 -0.00001 1.22663 D6 -0.89394 -0.00000 -0.00000 -0.00001 -0.00001 -0.89396 D7 -2.99171 -0.00000 -0.00000 -0.00001 -0.00002 -2.99172 D8 0.00651 -0.00000 -0.00000 -0.00002 -0.00002 0.00649 D9 3.08402 -0.00000 -0.00000 -0.00001 -0.00001 3.08401 D10 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D12 -3.07844 -0.00000 0.00000 -0.00001 -0.00001 -3.07845 D13 0.07130 -0.00000 -0.00000 -0.00001 -0.00001 0.07129 D14 -1.57550 0.00000 0.00000 -0.00003 -0.00003 -1.57553 D15 2.56952 -0.00000 0.00001 -0.00005 -0.00004 2.56948 D16 0.51654 -0.00000 0.00001 -0.00005 -0.00004 0.51650 D17 1.48810 0.00000 0.00001 -0.00002 -0.00001 1.48809 D18 -0.65007 0.00000 0.00001 -0.00003 -0.00002 -0.65009 D19 -2.70305 0.00000 0.00001 -0.00003 -0.00002 -2.70307 D20 -0.00326 0.00000 0.00000 0.00003 0.00004 -0.00322 D21 3.13162 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00126 -0.00000 -0.00000 -0.00003 -0.00004 -0.00129 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00002 0.00002 0.00543 D25 3.13845 0.00000 0.00000 0.00001 0.00001 3.13846 D26 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12778 0.00000 0.00000 0.00001 0.00001 -3.12777 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D30 0.94358 -0.00000 0.00000 -0.00003 -0.00003 0.94355 D31 3.07110 -0.00000 -0.00000 -0.00003 -0.00003 3.07107 D32 -1.09654 -0.00000 0.00000 -0.00003 -0.00003 -1.09657 D33 3.06497 -0.00000 -0.00000 -0.00002 -0.00002 3.06495 D34 -1.09070 0.00000 -0.00000 -0.00001 -0.00002 -1.09072 D35 1.02485 0.00000 0.00000 -0.00002 -0.00002 1.02483 D36 -1.11304 -0.00000 0.00000 -0.00002 -0.00002 -1.11306 D37 1.01447 0.00000 -0.00000 -0.00002 -0.00002 1.01445 D38 3.13002 0.00000 0.00000 -0.00002 -0.00002 3.13000 D39 -1.00749 -0.00000 0.00000 -0.00001 -0.00001 -1.00749 D40 1.11561 0.00000 0.00000 -0.00001 -0.00000 1.11560 D41 -3.10291 -0.00000 0.00000 -0.00001 -0.00001 -3.10292 D42 -3.12398 0.00000 0.00000 -0.00001 -0.00000 -3.12398 D43 -1.00089 0.00000 0.00000 -0.00000 -0.00000 -1.00089 D44 1.06379 0.00000 0.00000 -0.00001 -0.00001 1.06378 D45 1.05500 -0.00000 0.00000 -0.00001 -0.00000 1.05500 D46 -3.10509 0.00000 0.00000 -0.00000 -0.00000 -3.10509 D47 -1.04042 -0.00000 0.00000 -0.00001 -0.00001 -1.04043 D48 -0.02231 0.00000 -0.00000 0.00001 0.00001 -0.02230 D49 -3.13151 0.00000 -0.00000 0.00000 0.00000 -3.13151 D50 2.04683 -0.00000 -0.00000 0.00000 0.00000 2.04683 D51 -1.06237 -0.00000 -0.00000 -0.00000 -0.00001 -1.06238 D52 -2.12405 0.00000 -0.00000 0.00000 0.00000 -2.12404 D53 1.04993 -0.00000 0.00000 -0.00000 -0.00000 1.04993 D54 1.01261 -0.00000 0.00000 -0.00001 -0.00001 1.01260 D55 3.10674 -0.00000 0.00000 -0.00001 -0.00001 3.10673 D56 -1.08255 -0.00000 0.00000 -0.00002 -0.00001 -1.08256 D57 -1.12026 0.00000 0.00001 -0.00001 -0.00000 -1.12026 D58 0.97387 0.00000 0.00001 -0.00001 -0.00000 0.97387 D59 3.06777 0.00000 0.00000 -0.00001 -0.00001 3.06776 D60 3.09430 0.00000 0.00001 -0.00001 -0.00000 3.09430 D61 -1.09476 0.00000 0.00001 -0.00001 -0.00000 -1.09476 D62 0.99914 -0.00000 0.00000 -0.00001 -0.00001 0.99914 D63 2.35135 0.00000 -0.00000 0.00003 0.00003 2.35137 D64 -0.81234 -0.00000 -0.00000 0.00002 0.00002 -0.81232 D65 -1.79287 0.00000 -0.00000 0.00003 0.00003 -1.79284 D66 1.32663 0.00000 -0.00000 0.00002 0.00002 1.32665 D67 0.28833 0.00000 -0.00000 0.00003 0.00003 0.28836 D68 -2.87536 0.00000 -0.00000 0.00002 0.00002 -2.87534 D69 -0.01257 -0.00000 -0.00000 0.00000 0.00000 -0.01257 D70 -3.13995 -0.00000 0.00000 -0.00000 0.00000 -3.13995 D71 3.10454 0.00000 -0.00000 0.00000 0.00000 3.10454 D72 -0.02285 0.00000 -0.00000 0.00000 0.00000 -0.02284 D73 2.85995 0.00000 -0.00001 0.00009 0.00008 2.86003 D74 -0.28297 0.00000 -0.00001 0.00009 0.00008 -0.28289 D75 -0.29651 0.00000 -0.00001 0.00009 0.00008 -0.29644 D76 2.84375 0.00000 -0.00001 0.00009 0.00008 2.84383 D77 3.12864 0.00000 -0.00000 0.00000 0.00000 3.12865 D78 -0.03165 0.00000 -0.00000 0.00001 0.00001 -0.03164 D79 -0.01162 0.00000 -0.00000 0.00000 0.00000 -0.01162 D80 3.11127 0.00000 -0.00000 0.00001 0.00001 3.11128 D81 -3.13208 -0.00000 -0.00000 -0.00000 -0.00000 -3.13208 D82 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D83 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00820 D84 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D85 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13921 D87 -3.11612 -0.00000 0.00000 -0.00001 -0.00001 -3.11613 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01612 D89 3.13901 -0.00000 -0.00000 0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D91 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D97 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 -0.00000 0.00001 0.00001 3.13633 D105 -0.02020 -0.00000 -0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13486 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13948 0.00000 0.00000 -0.00000 0.00000 3.13948 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D121 3.13042 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.995373D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944600 6.662046 2 9 0 -2.015805 10.801280 2.890754 3 9 0 2.345753 9.537547 -0.061184 4 8 0 1.107312 8.410656 4.436722 5 7 0 1.135622 11.166866 5.059092 6 7 0 2.179971 10.896514 5.867510 7 7 0 2.709454 12.546099 4.417499 8 7 0 -0.482221 7.355796 6.490056 9 7 0 3.711460 4.228819 12.043177 10 6 0 3.096573 11.747754 5.447600 11 6 0 1.470240 12.146293 4.199443 12 6 0 -0.086495 10.391538 5.136533 13 6 0 -0.045270 9.172146 4.180300 14 6 0 -1.329632 8.305980 4.364297 15 6 0 -1.301517 7.077271 3.445368 16 6 0 -1.462142 7.859056 5.796984 17 6 0 -2.194851 7.254600 8.033999 18 6 0 -0.875712 7.013212 7.768938 19 6 0 2.937658 4.701822 11.323396 20 6 0 0.107761 6.425901 8.697050 21 6 0 -0.142585 6.375389 10.074515 22 6 0 0.779815 5.808014 10.939359 23 6 0 1.975778 5.288796 10.429583 24 6 0 2.242253 5.341734 9.057252 25 6 0 1.310308 5.908186 8.200307 26 6 0 0.058551 9.665425 2.742077 27 6 0 1.172726 9.356779 1.962745 28 6 0 1.261842 9.847899 0.669270 29 6 0 0.281032 10.645934 0.102848 30 6 0 -0.835383 10.960034 0.871423 31 6 0 -0.924251 10.467941 2.162693 32 1 0 4.075217 11.799000 5.903110 33 1 0 0.787088 12.529987 3.453943 34 1 0 0.980992 7.981533 5.302131 35 1 0 -2.195640 8.925364 4.117012 36 1 0 -2.751474 7.049391 8.936284 37 1 0 -1.056428 6.797206 10.478928 38 1 0 0.584986 5.771998 12.005125 39 1 0 3.171330 4.938389 8.670620 40 1 0 1.505925 5.946886 7.135003 41 1 0 1.964466 8.741304 2.369809 42 1 0 0.393659 11.009072 -0.911528 43 1 0 -1.635845 11.580324 0.485799 44 1 0 -0.933771 11.037858 4.901416 45 1 0 -0.172767 10.050804 6.169870 46 1 0 -0.412612 6.478433 3.654123 47 1 0 -2.188506 6.461716 3.609489 48 1 0 -1.281100 7.383863 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825006 0.000000 3 F 8.713408 5.416101 0.000000 4 O 4.662372 4.225987 4.799456 0.000000 5 N 5.454555 3.842764 5.507842 2.825746 0.000000 6 N 5.983018 5.145356 6.084710 3.062228 1.348071 7 N 7.641329 5.263404 5.407612 4.434988 2.188806 8 N 2.555611 5.213274 7.461650 2.802771 4.380563 9 N 9.344178 12.639844 13.287712 9.062423 10.175897 10 C 7.256636 5.793935 5.982930 4.014381 2.081753 11 C 6.585844 3.959070 5.071984 3.760718 1.345452 12 C 4.073043 2.988921 5.801844 2.416361 1.449380 13 C 4.022412 2.863568 4.882694 1.405013 2.479050 14 C 2.842277 2.978034 5.883034 2.440266 3.839907 15 C 3.722931 3.832238 5.625961 2.926287 5.026782 16 C 1.734530 4.172458 7.185787 2.959167 4.270184 17 C 1.717148 6.250118 9.558291 5.018082 5.936999 18 C 2.539681 6.280601 8.835208 4.121759 5.351782 19 C 8.189200 11.526042 12.383184 8.033174 9.180720 20 C 3.984723 7.574071 9.560209 4.805075 6.063661 21 C 4.697105 8.643141 10.905203 6.122848 7.053122 22 C 6.072067 9.875639 11.720645 7.011797 7.963758 23 C 6.755766 10.156485 11.324529 6.812829 8.006232 24 C 6.293478 9.271645 10.037999 5.661773 7.151369 25 C 4.977493 7.949639 9.082766 4.524173 6.127925 26 C 5.240030 2.369648 3.620209 2.355030 2.963607 27 C 6.417393 3.621397 2.346265 2.649526 3.586803 28 C 7.575371 4.072701 1.343408 4.035250 4.585427 29 C 7.800309 3.615524 2.349149 4.945873 5.056288 30 C 6.866691 2.344418 3.607334 4.794241 4.632949 31 C 5.546930 1.353765 4.062534 3.678434 3.622251 32 H 8.060435 6.868062 6.608934 4.737049 3.123007 33 H 6.736600 3.340931 4.872397 4.247032 2.134497 34 H 4.172144 4.769330 5.748817 0.974185 3.198332 35 H 2.833395 2.248358 6.201318 3.358069 4.124216 36 H 2.453233 7.153064 10.636121 6.081885 6.862633 37 H 4.418211 8.633273 11.409569 6.617646 7.298879 38 H 6.771837 10.729845 12.762267 8.032189 8.812217 39 H 7.120618 9.730711 9.903445 5.851727 7.482057 40 H 4.918023 7.347203 8.085992 3.675565 5.629807 41 H 6.583250 4.511923 2.586331 2.261896 3.715182 42 H 8.832780 4.506223 2.588270 5.988726 6.018614 43 H 7.288771 2.556381 4.508354 5.760338 5.363486 44 H 4.097113 2.295545 6.134624 3.359189 2.079397 45 H 3.530498 3.835702 6.740357 2.707857 2.047268 46 H 4.207417 4.673325 5.547095 2.579945 5.133456 47 H 3.480960 4.402071 6.595005 3.917282 5.940507 48 H 4.618740 3.530178 4.882207 3.304325 5.218952 6 7 8 9 10 6 N 0.000000 7 N 2.259207 0.000000 8 N 4.473423 6.435955 0.000000 9 N 9.216424 11.328377 7.629030 0.000000 10 C 1.319505 1.359531 5.760535 10.020684 0.000000 11 C 2.201843 1.320244 5.657550 11.368097 2.088465 12 C 2.434378 3.602288 3.347290 10.005263 3.473904 13 C 3.282045 4.362147 2.970694 10.018699 4.255700 14 C 4.613873 5.856249 2.477864 10.049928 5.710573 15 C 5.707377 6.851350 3.165273 10.352099 6.720531 16 C 4.743007 6.424451 1.301486 8.885927 6.002160 17 C 6.090672 8.070393 2.308052 7.753281 7.407905 18 C 5.294587 7.395836 1.381208 6.860329 6.601783 19 C 8.289450 10.453524 6.488476 1.157837 9.175804 20 C 5.682141 7.908235 2.466496 5.386129 6.914769 21 C 6.598009 8.843846 3.731608 4.830844 7.795049 22 C 7.319625 9.573920 4.876952 3.508107 8.414707 23 C 7.231923 9.452613 5.082728 2.596117 8.233740 24 C 6.405771 8.581868 4.250847 3.508974 7.402468 25 C 5.575093 7.767183 2.869441 4.832541 6.698409 26 C 3.972951 4.258240 4.435557 11.375891 4.570068 27 C 4.316539 4.308028 5.219131 11.591214 4.643507 28 C 5.381845 4.839947 6.567639 12.920544 5.459682 29 C 6.074544 5.303213 7.225233 13.982798 6.140655 30 C 5.835862 5.258909 6.684631 13.812716 6.084585 31 C 4.852375 4.754650 5.348543 12.571413 5.347481 32 H 2.099454 2.151860 6.391933 9.753994 1.080675 33 H 3.230118 2.150393 6.131996 12.297816 3.149647 34 H 3.202237 4.960385 1.985877 8.184132 4.322183 35 H 5.108390 6.104094 3.321248 10.944197 6.143604 36 H 6.966841 8.969668 3.350735 7.705707 8.273160 37 H 6.967336 9.163654 4.068518 5.637041 8.189603 38 H 8.153217 10.391048 5.836380 3.486787 9.220567 39 H 6.658789 8.728093 4.893583 3.488463 7.533983 40 H 5.153610 7.237605 2.520657 5.648567 6.247204 41 H 4.114035 4.384575 4.988221 10.816125 4.448955 42 H 7.011344 6.010315 8.300424 14.993466 6.949094 43 H 6.632561 5.939074 7.431594 14.704124 6.858810 44 H 3.263236 3.972663 4.035499 10.906234 4.128673 45 H 2.518337 4.195771 2.731547 9.136655 3.753651 46 H 5.580323 6.866338 2.969365 9.614830 6.580021 47 H 6.621910 7.852554 3.465322 10.531976 7.697591 48 H 6.030005 6.830440 4.170213 11.310407 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526010 0.000000 13 C 3.338066 1.550160 0.000000 14 C 4.755466 2.547801 1.560027 0.000000 15 C 5.826341 3.914164 2.550840 1.534584 0.000000 16 C 5.434280 2.956698 2.519008 1.506617 2.483362 17 C 7.215634 4.762442 4.811308 3.914169 4.678144 18 C 6.677821 4.354940 4.269537 3.669996 4.344959 19 C 10.407889 8.932840 8.938986 8.923495 9.256170 20 C 7.403222 5.333037 5.288318 4.936957 5.476359 21 C 8.391722 6.365238 6.524805 6.143521 6.766192 22 C 9.277765 7.445265 7.594934 7.343095 7.880537 23 C 9.278765 7.635923 7.630110 7.537694 7.919506 24 C 8.396209 6.804088 6.609801 6.600678 6.860295 25 C 7.412588 5.606979 5.352708 5.237716 5.549580 26 C 3.204916 2.506332 1.524005 2.531154 3.007149 27 C 3.587857 3.567813 2.536761 3.624007 3.676439 28 C 4.217602 4.697871 3.806904 4.769326 4.685499 29 C 4.521878 5.053492 4.347889 5.121481 5.139285 30 C 4.218866 4.367515 3.843110 4.414573 4.681701 31 C 3.563538 3.090534 2.553906 3.112149 3.644754 32 H 3.131931 4.459645 5.181394 6.616761 7.566009 33 H 1.081521 2.857835 3.534899 4.811599 5.839046 34 H 4.335955 2.641037 1.931133 2.514713 3.078166 35 H 4.880559 2.763617 2.165410 1.093049 2.160095 36 H 8.138730 5.719280 5.869328 4.950123 5.679201 37 H 8.627207 6.511618 6.807018 6.303948 7.043400 38 H 10.116520 8.304733 8.554888 8.274605 8.861833 39 H 8.650954 7.269115 6.959467 7.081225 7.203086 40 H 6.859405 5.126853 4.640989 4.613299 4.772097 41 H 3.896892 3.818963 2.739077 3.875381 3.820011 42 H 5.345496 6.098437 5.430807 6.173392 6.108618 43 H 4.874344 5.044108 4.688133 5.085060 5.398917 44 H 2.738733 1.091277 2.188681 2.812180 4.235748 45 H 3.312571 1.091479 2.178689 2.764569 4.187945 46 H 5.997261 4.197175 2.769096 2.164533 1.091942 47 H 6.785933 4.711031 3.502245 2.169957 1.092060 48 H 5.787813 4.239961 2.811542 2.173068 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430322 0.000000 18 C 2.224399 1.366987 0.000000 19 C 7.737415 6.609043 5.702498 0.000000 20 C 3.595679 2.535429 1.474295 4.228293 0.000000 21 C 4.715906 3.024650 2.501995 3.721347 1.400941 22 C 5.973036 4.402540 3.774234 2.455083 2.421031 23 C 6.315577 5.195898 4.264228 1.438280 2.790013 24 C 5.539747 4.939028 3.765010 2.455297 2.420996 25 C 4.155518 3.758540 2.487136 3.722535 1.400322 26 C 3.861080 6.236533 5.759897 10.323063 6.779280 27 C 4.887443 7.253955 6.587889 10.602141 7.421257 28 C 6.137511 8.538921 7.937875 11.949931 8.802682 29 C 6.574841 8.974091 8.561755 12.972695 9.575959 30 C 5.854063 8.178075 7.946996 12.753227 9.093312 31 C 4.505961 6.812653 6.585400 11.492648 7.752481 32 H 6.796821 8.031564 7.134198 9.002415 7.239959 33 H 5.689154 7.595959 7.198533 11.306343 8.075365 34 H 2.495754 4.251767 3.235758 7.130265 3.835101 35 H 2.120693 4.258432 4.328406 9.804133 5.703483 36 H 3.489002 1.079841 2.209635 6.601181 2.936187 37 H 4.817959 2.735488 2.724585 4.588734 2.160623 38 H 6.862037 5.069067 4.649681 2.673031 3.405686 39 H 6.185236 5.879288 4.636429 2.673534 3.405708 40 H 3.775727 4.026669 2.685353 4.598117 2.150421 41 H 4.926007 7.182846 6.340624 9.870726 6.988736 42 H 7.640074 10.040862 9.639952 13.998096 10.649505 43 H 6.487426 8.717781 8.630204 13.626599 9.850526 44 H 3.344548 5.071139 4.942047 9.817084 6.063149 45 H 2.570076 3.922061 3.504014 8.052650 4.427782 46 H 2.756717 4.791882 4.175183 8.555606 5.069976 47 H 2.695422 4.494997 4.396429 9.427573 5.581881 48 H 3.437629 5.711869 5.399774 10.230771 6.521890 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428677 1.398966 0.000000 25 C 2.416988 2.791749 2.407523 1.386991 0.000000 26 C 8.039244 9.088194 9.051431 7.958913 6.743591 27 C 8.741827 9.660627 9.427658 8.221709 7.128738 28 C 10.123703 11.046617 10.796242 9.572093 8.499424 29 C 10.855926 11.877888 11.756383 10.590669 9.437929 30 C 10.305137 11.424339 11.464031 10.394467 9.156293 31 C 8.941863 10.082095 10.177190 9.156402 7.889069 32 H 8.037788 8.492078 8.202400 7.416512 6.900980 33 H 9.087097 10.060637 10.124593 9.229602 8.163944 34 H 5.159242 6.045081 5.876326 4.760279 3.578637 35 H 6.797738 8.069425 8.394874 7.546076 6.169954 36 H 2.925089 4.245388 5.260850 5.279018 4.282765 37 H 1.084706 2.135950 3.387035 3.875675 3.403514 38 H 2.149581 1.084026 2.156413 3.409049 3.875729 39 H 3.875297 3.409219 2.155477 1.084139 2.150606 40 H 3.397343 3.875520 3.392360 2.145560 1.083807 41 H 8.330649 9.134812 8.768119 7.507073 6.515305 42 H 11.935314 12.947727 12.800213 11.615188 10.482596 43 H 11.012023 12.183263 12.308777 11.288465 10.018313 44 H 7.008962 8.169725 8.489866 7.733300 6.498623 45 H 5.362447 6.454200 6.740781 6.028651 4.845974 46 H 6.426894 7.412558 7.281930 6.126516 4.895041 47 H 6.781579 7.935065 8.076552 7.110845 5.798595 48 H 7.826544 8.927463 8.917183 7.806468 6.524520 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386441 0.000000 29 C 2.824256 2.432335 1.385525 0.000000 30 C 2.444275 2.791758 2.382449 1.391312 0.000000 31 C 1.394854 2.381590 2.719147 2.393187 1.384713 32 H 5.538761 5.469494 6.254195 7.026267 7.080659 33 H 3.040269 3.527270 3.895304 3.877575 3.430244 34 H 3.200041 3.616567 5.002559 5.884005 5.639314 35 H 2.742174 4.021552 4.969122 5.020735 4.064976 36 H 7.287529 8.327883 9.606345 10.008037 9.165507 37 H 8.326387 9.167656 10.531405 11.147401 10.472925 38 H 10.061808 10.679208 12.065352 12.865140 12.364971 39 H 8.196456 8.277208 9.579720 10.692830 10.636797 40 H 5.934663 6.204083 7.555341 8.545912 8.357381 41 H 2.150603 1.082295 2.147106 3.405976 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166071 43 H 3.410074 3.874738 3.381057 2.166599 1.083607 44 H 2.744271 3.987372 4.914039 4.965441 4.031945 45 H 3.457136 4.471233 5.688222 6.113008 5.416577 46 H 3.348244 3.695799 4.802753 5.519126 5.292155 47 H 4.008170 4.731918 5.658271 5.991897 5.437170 48 H 2.668173 3.178426 3.940010 4.283141 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384129 0.000000 33 H 2.974565 4.164679 0.000000 34 H 4.434890 4.950602 4.913434 0.000000 35 H 2.795593 7.125418 4.725424 3.519420 0.000000 36 H 7.804279 8.852267 8.521409 5.292189 5.201309 37 H 9.091289 8.502343 9.252769 5.687965 6.804472 38 H 11.009231 9.259647 10.901099 7.068875 8.938564 39 H 9.471159 7.452792 9.514762 5.040340 8.089233 40 H 7.146298 6.508922 7.576553 2.788326 5.628605 41 H 3.371774 5.127279 4.112868 3.184805 4.515870 42 H 3.388295 7.785701 4.639537 6.936894 6.027647 43 H 2.134416 7.874725 3.947447 6.557147 4.532978 44 H 2.797409 5.164560 2.698700 3.628776 2.582680 45 H 4.098317 4.601382 3.800517 2.523096 3.094003 46 H 4.289792 7.314847 6.172573 2.630089 3.062830 47 H 4.443130 8.542923 6.760346 3.901359 2.515391 48 H 3.113497 7.776577 5.645950 3.730019 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305760 0.000000 38 H 4.709722 2.464664 0.000000 39 H 6.293371 4.959750 4.301512 0.000000 40 H 4.752429 4.297736 4.959517 2.479669 0.000000 41 H 8.259616 8.869224 10.176398 7.457809 5.543114 42 H 11.070246 12.230497 13.939278 11.678450 9.571286 43 H 9.653221 11.093988 13.090593 11.585142 9.263814 44 H 5.957523 7.007626 8.972101 8.262099 6.071164 45 H 4.828173 5.471265 7.275477 6.601025 4.537801 46 H 5.804955 6.862513 8.439994 6.354654 4.009969 47 H 5.388603 6.970176 8.868747 7.527511 5.132555 48 H 6.710725 8.106133 9.919330 8.072211 5.681499 41 42 43 44 45 41 H 0.000000 42 H 4.286884 0.000000 43 H 4.956991 2.529375 0.000000 44 H 4.481403 5.962651 4.503870 0.000000 45 H 4.552255 7.168355 6.065368 1.778308 0.000000 46 H 3.524280 6.482432 6.128937 4.755597 4.375882 47 H 4.896990 6.912714 6.021879 4.917775 4.847712 48 H 3.518110 5.185988 4.624877 4.443370 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360622 0.0722589 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116825576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000029 -0.000017 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000002955 -0.000001682 2 9 -0.000000720 -0.000001719 -0.000000637 3 9 0.000001776 0.000003136 0.000000750 4 8 0.000000150 0.000000991 -0.000000748 5 7 0.000000470 0.000000715 0.000000432 6 7 -0.000002634 0.000000197 -0.000000192 7 7 -0.000002049 0.000001669 -0.000000248 8 7 0.000000271 -0.000001049 0.000000103 9 7 0.000001469 0.000001228 0.000000471 10 6 -0.000004819 0.000003481 0.000004495 11 6 -0.000002925 0.000002837 0.000002723 12 6 -0.000003645 -0.000000659 0.000001165 13 6 0.000001037 0.000001365 -0.000001167 14 6 -0.000001232 -0.000002833 -0.000001085 15 6 0.000003382 -0.000000537 -0.000001054 16 6 0.000000919 -0.000001029 -0.000001549 17 6 0.000000544 -0.000002933 -0.000002072 18 6 0.000000545 -0.000002054 -0.000000187 19 6 0.000000975 0.000000514 -0.000000239 20 6 0.000001143 -0.000001277 -0.000000905 21 6 0.000000078 -0.000001664 -0.000001176 22 6 0.000001312 -0.000001564 -0.000000279 23 6 0.000000221 0.000000657 -0.000000874 24 6 0.000002331 0.000000024 0.000001173 25 6 -0.000000015 0.000000798 -0.000000094 26 6 -0.000000441 0.000000362 0.000001516 27 6 0.000000609 0.000002156 -0.000000082 28 6 0.000000485 0.000001971 0.000001877 29 6 -0.000000174 0.000001216 0.000000674 30 6 -0.000000389 0.000000396 -0.000000377 31 6 -0.000000416 -0.000000094 0.000001339 32 1 -0.000003055 0.000003261 0.000002041 33 1 -0.000003024 0.000000341 0.000001306 34 1 0.000000782 0.000000485 0.000000670 35 1 0.000000033 -0.000001938 -0.000000824 36 1 0.000000009 -0.000003540 -0.000001739 37 1 -0.000000407 -0.000002661 -0.000001129 38 1 -0.000000001 -0.000001552 -0.000000865 39 1 0.000001599 0.000001763 0.000000200 40 1 0.000001493 0.000000589 -0.000000221 41 1 0.000001260 0.000002063 0.000000578 42 1 0.000000177 0.000001820 0.000000646 43 1 -0.000000519 -0.000000410 -0.000000105 44 1 -0.000001577 -0.000000803 0.000000192 45 1 -0.000001161 -0.000000339 0.000000206 46 1 0.000002104 -0.000000330 -0.000000924 47 1 0.000002154 -0.000001752 -0.000001500 48 1 0.000002033 -0.000000347 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004819 RMS 0.000001555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001705 RMS 0.000000370 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.43D-10 DEPred=-3.00D-10 R= 8.12D-01 Trust test= 8.12D-01 RLast= 2.12D-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 --- 0.00155 0.00243 0.00320 0.00335 0.00725 Eigenvalues --- 0.00970 0.01112 0.01250 0.01341 0.01627 Eigenvalues --- 0.01737 0.01794 0.01870 0.02091 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02201 Eigenvalues --- 0.02209 0.02211 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02265 0.02267 0.02284 0.02384 Eigenvalues --- 0.02448 0.02490 0.02833 0.03449 0.04490 Eigenvalues --- 0.04692 0.04813 0.05148 0.05516 0.05573 Eigenvalues --- 0.05649 0.05760 0.05918 0.06702 0.06934 Eigenvalues --- 0.07458 0.08444 0.08486 0.09562 0.12731 Eigenvalues --- 0.15135 0.15638 0.15722 0.15971 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16023 0.16068 0.16202 0.16859 0.17302 Eigenvalues --- 0.18968 0.19545 0.20636 0.21940 0.22046 Eigenvalues --- 0.22557 0.22900 0.23231 0.23567 0.23941 Eigenvalues --- 0.24407 0.24623 0.24832 0.24860 0.25004 Eigenvalues --- 0.25023 0.25165 0.25445 0.25952 0.26314 Eigenvalues --- 0.28691 0.29280 0.29428 0.30635 0.31920 Eigenvalues --- 0.33124 0.33191 0.34475 0.34598 0.34608 Eigenvalues --- 0.34654 0.34748 0.34955 0.35295 0.35389 Eigenvalues --- 0.35474 0.35494 0.35546 0.35562 0.35597 Eigenvalues --- 0.35680 0.35794 0.35999 0.36140 0.36612 Eigenvalues --- 0.38793 0.39848 0.40463 0.41973 0.42537 Eigenvalues --- 0.43135 0.43613 0.45803 0.45960 0.46621 Eigenvalues --- 0.46822 0.46948 0.47298 0.47661 0.47798 Eigenvalues --- 0.48031 0.49031 0.50106 0.51740 0.52459 Eigenvalues --- 0.53569 0.53913 0.55223 0.56083 0.60175 Eigenvalues --- 0.65022 0.68396 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.43837811D-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= 1.54957524D-03 Quartic linear search produced a step of -0.15538. Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55825 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54749 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73893 0.00000 -0.00000 0.00000 0.00000 2.73893 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94802 0.00000 -0.00000 0.00001 0.00001 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62103 0.00000 -0.00000 0.00000 0.00000 2.62103 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 0.00000 -0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00001 -0.00001 2.14311 A14 2.21343 0.00000 -0.00000 0.00001 0.00001 2.21343 A15 1.94487 -0.00000 0.00000 -0.00001 -0.00001 1.94487 A16 1.90322 0.00000 -0.00000 0.00000 0.00000 1.90322 A17 1.85900 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00001 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93150 -0.00000 -0.00000 0.00000 -0.00000 1.93150 A23 1.86688 -0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00001 -0.00000 1.92758 A29 1.88702 0.00000 -0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 -0.00000 0.00001 0.00001 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91722 0.00000 -0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 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-0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10463 0.00000 -0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 -0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 -0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08797 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 -0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A76 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0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D121 3.13043 0.00000 -0.00000 0.00001 0.00001 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 -0.00000 0.00001 0.00000 -0.01002 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.327878D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.944615 6.662048 2 9 0 -2.015813 10.801271 2.890757 3 9 0 2.345759 9.537571 -0.061177 4 8 0 1.107314 8.410650 4.436710 5 7 0 1.135629 11.166860 5.059077 6 7 0 2.179988 10.896514 5.867483 7 7 0 2.709443 12.546106 4.417468 8 7 0 -0.482219 7.355788 6.490056 9 7 0 3.711448 4.228816 12.043193 10 6 0 3.096573 11.747772 5.447575 11 6 0 1.470228 12.146296 4.199431 12 6 0 -0.086486 10.391529 5.136539 13 6 0 -0.045268 9.172141 4.180299 14 6 0 -1.329631 8.305970 4.364294 15 6 0 -1.301511 7.077263 3.445363 16 6 0 -1.462138 7.859052 5.796983 17 6 0 -2.194848 7.254612 8.034001 18 6 0 -0.875711 7.013212 7.768940 19 6 0 2.937647 4.701815 11.323406 20 6 0 0.107758 6.425897 8.697054 21 6 0 -0.142589 6.375387 10.074520 22 6 0 0.779809 5.808012 10.939366 23 6 0 1.975771 5.288788 10.429591 24 6 0 2.242247 5.341722 9.057260 25 6 0 1.310304 5.908177 8.200314 26 6 0 0.058551 9.665428 2.742081 27 6 0 1.172729 9.356792 1.962749 28 6 0 1.261845 9.847916 0.669276 29 6 0 0.281030 10.645946 0.102856 30 6 0 -0.835387 10.960040 0.871429 31 6 0 -0.924253 10.467943 2.162699 32 1 0 4.075222 11.799025 5.903072 33 1 0 0.787062 12.529980 3.453938 34 1 0 0.981008 7.981531 5.302123 35 1 0 -2.195642 8.925350 4.117010 36 1 0 -2.751471 7.049413 8.936288 37 1 0 -1.056431 6.797206 10.478932 38 1 0 0.584980 5.771998 12.005131 39 1 0 3.171323 4.938373 8.670629 40 1 0 1.505922 5.946873 7.135010 41 1 0 1.964471 8.741317 2.369810 42 1 0 0.393656 11.009087 -0.911519 43 1 0 -1.635850 11.580327 0.485805 44 1 0 -0.933768 11.037847 4.901442 45 1 0 -0.172735 10.050791 6.169876 46 1 0 -0.412615 6.478415 3.654127 47 1 0 -2.188509 6.461715 3.609472 48 1 0 -1.281081 7.383860 2.397173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662374 4.225987 4.799446 0.000000 5 N 5.454549 3.842767 5.507813 2.825746 0.000000 6 N 5.983023 5.145358 6.084671 3.062231 1.348069 7 N 7.641322 5.263397 5.407570 4.434996 2.188806 8 N 2.555612 5.213273 7.461654 2.802781 4.380571 9 N 9.344180 12.639848 13.287729 9.062441 10.175911 10 C 7.256638 5.793934 5.982897 4.014397 2.081751 11 C 6.585830 3.959066 5.071960 3.760726 1.345452 12 C 4.073030 2.988934 5.801837 2.416361 1.449381 13 C 4.022405 2.863570 4.882691 1.405013 2.479048 14 C 2.842274 2.978034 5.883037 2.440268 3.839912 15 C 3.722941 3.832238 5.625968 2.926283 5.026782 16 C 1.734530 4.172452 7.185788 2.959171 4.270187 17 C 1.717148 6.250104 9.558290 5.018088 5.936998 18 C 2.539682 6.280596 8.835213 4.121769 5.351788 19 C 8.189202 11.526045 12.383198 8.033191 9.180735 20 C 3.984725 7.574070 9.560218 4.805090 6.063673 21 C 4.697108 8.643140 10.905211 6.122863 7.053136 22 C 6.072069 9.875639 11.720655 7.011813 7.963772 23 C 6.755769 10.156487 11.324542 6.812845 8.006247 24 C 6.293482 9.271651 10.038016 5.661791 7.151385 25 C 4.977496 7.949643 9.082781 4.524190 6.127939 26 C 5.240021 2.369648 3.620210 2.355025 2.963591 27 C 6.417388 3.621397 2.346265 2.649518 3.586777 28 C 7.575365 4.072702 1.343408 4.035241 4.585401 29 C 7.800300 3.615523 2.349150 4.945865 5.056266 30 C 6.866679 2.344418 3.607335 4.794237 4.632934 31 C 5.546918 1.353765 4.062535 3.678430 3.622239 32 H 8.060443 6.868061 6.608895 4.737064 3.123005 33 H 6.736570 3.340915 4.872379 4.247032 2.134494 34 H 4.172156 4.769335 5.748807 0.974185 3.198328 35 H 2.833386 2.248358 6.201320 3.358071 4.124225 36 H 2.453232 7.153046 10.636120 6.081890 6.862630 37 H 4.418213 8.633269 11.409574 6.617661 7.298892 38 H 6.771839 10.729843 12.762276 8.032205 8.812232 39 H 7.120621 9.730718 9.903465 5.851744 7.482073 40 H 4.918025 7.347209 8.086009 3.675583 5.629821 41 H 6.583248 4.511924 2.586329 2.261887 3.715158 42 H 8.832771 4.506222 2.588271 5.988718 6.018591 43 H 7.288760 2.556383 4.508353 5.760335 5.363476 44 H 4.097082 2.295570 6.134631 3.359190 2.079398 45 H 3.530502 3.835724 6.740343 2.707850 2.047267 46 H 4.207420 4.673335 5.547120 2.579952 5.133465 47 H 3.480981 4.402058 6.595008 3.917285 5.940509 48 H 4.618750 3.530177 4.882204 3.304307 5.218938 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473442 6.435972 0.000000 9 N 9.216450 11.328416 7.629032 0.000000 10 C 1.319505 1.359532 5.760559 10.020726 0.000000 11 C 2.201843 1.320244 5.657559 11.368121 2.088464 12 C 2.434377 3.602290 3.347287 10.005258 3.473903 13 C 3.282044 4.362147 2.970697 10.018706 4.255706 14 C 4.613883 5.856254 2.477865 10.049933 5.710585 15 C 5.707379 6.851350 3.165276 10.352105 6.720540 16 C 4.743019 6.424456 1.301486 8.885929 6.002173 17 C 6.090684 8.070397 2.308051 7.753282 7.407916 18 C 5.294607 7.395851 1.381209 6.860330 6.601805 19 C 8.289478 10.453563 6.488477 1.157837 9.175847 20 C 5.682167 7.908261 2.466498 5.386129 6.914802 21 C 6.598038 8.843874 3.731610 4.830843 7.795082 22 C 7.319655 9.573953 4.876955 3.508105 8.414744 23 C 7.231951 9.452649 5.082730 2.596117 8.233781 24 C 6.405800 8.581905 4.250849 3.508974 7.402512 25 C 5.575120 7.767215 2.869442 4.832542 6.698448 26 C 3.972934 4.258223 4.435560 11.375900 4.570058 27 C 4.316510 4.308000 5.219135 11.591228 4.643487 28 C 5.381812 4.839908 6.567643 12.920558 5.459654 29 C 6.074516 5.303176 7.225234 13.982810 6.140629 30 C 5.835844 5.258880 6.684633 13.812725 6.084566 31 C 4.852362 4.754629 5.348544 12.571420 5.347468 32 H 2.099454 2.151860 6.391961 9.754049 1.080675 33 H 3.230116 2.150395 6.131993 12.297831 3.149647 34 H 3.202235 4.960389 1.985894 8.184143 4.322192 35 H 5.108403 6.104098 3.321248 10.944200 6.143615 36 H 6.966852 8.969669 3.350734 7.705709 8.273168 37 H 6.967365 9.163678 4.068521 5.637039 8.189633 38 H 8.153247 10.391080 5.836383 3.486784 9.220603 39 H 6.658815 8.728134 4.893584 3.488466 7.534029 40 H 5.153633 7.237637 2.520657 5.648568 6.247243 41 H 4.114005 4.384554 4.988227 10.816142 4.448940 42 H 7.011314 6.010275 8.300426 14.993478 6.949064 43 H 6.632547 5.939047 7.431597 14.704133 6.858792 44 H 3.263232 3.972664 4.035487 10.906216 4.128668 45 H 2.518331 4.195770 2.731545 9.136636 3.753643 46 H 5.580334 6.866354 2.969364 9.614833 6.580044 47 H 6.621919 7.852554 3.465337 10.531998 7.697604 48 H 6.029991 6.830422 4.170212 11.310409 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338068 1.550162 0.000000 14 C 4.755470 2.547808 1.560030 0.000000 15 C 5.826342 3.914169 2.550841 1.534583 0.000000 16 C 5.434281 2.956695 2.519006 1.506616 2.483367 17 C 7.215628 4.762428 4.811302 3.914167 4.678151 18 C 6.677827 4.354932 4.269537 3.669997 4.344965 19 C 10.407913 8.932836 8.938992 8.923499 9.256175 20 C 7.403236 5.333032 5.288322 4.936960 5.476365 21 C 8.391736 6.365233 6.524809 6.143525 6.766199 22 C 9.277783 7.445260 7.594939 7.343099 7.880544 23 C 9.278787 7.635919 7.630116 7.537698 7.919511 24 C 8.396234 6.804087 6.609810 6.600683 6.860300 25 C 7.412610 5.606977 5.352715 5.237721 5.549585 26 C 3.204904 2.506330 1.524003 2.531157 3.007154 27 C 3.587839 3.567807 2.536758 3.624010 3.676447 28 C 4.217579 4.697866 3.806901 4.769329 4.685506 29 C 4.521854 5.053490 4.347886 5.121482 5.139289 30 C 4.218846 4.367519 3.843110 4.414575 4.681705 31 C 3.563522 3.090537 2.553905 3.112151 3.644759 32 H 3.131930 4.459645 5.181400 6.616775 7.566018 33 H 1.081521 2.857832 3.534891 4.811590 5.839035 34 H 4.335959 2.641032 1.931135 2.514724 3.078173 35 H 4.880562 2.763631 2.165414 1.093048 2.160093 36 H 8.138720 5.719263 5.869321 4.950120 5.679208 37 H 8.627218 6.511613 6.807021 6.303951 7.043407 38 H 10.116536 8.304727 8.554892 8.274608 8.861839 39 H 8.650983 7.269114 6.959476 7.081230 7.203089 40 H 6.859428 5.126852 4.640997 4.613303 4.772101 41 H 3.896880 3.818954 2.739074 3.875384 3.820017 42 H 5.345471 6.098436 5.430805 6.173392 6.108622 43 H 4.874326 5.044115 4.688134 5.085063 5.398922 44 H 2.738735 1.091277 2.188684 2.812186 4.235756 45 H 3.312570 1.091479 2.178690 2.764586 4.187956 46 H 5.997277 4.197185 2.769108 2.164535 1.091942 47 H 6.785931 4.711037 3.502246 2.169955 1.092060 48 H 5.787800 4.239960 2.811534 2.173065 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737416 6.609044 5.702499 0.000000 20 C 3.595681 2.535429 1.474295 4.228292 0.000000 21 C 4.715908 3.024652 2.501997 3.721346 1.400941 22 C 5.973039 4.402543 3.774236 2.455081 2.421032 23 C 6.315579 5.195900 4.264229 1.438280 2.790013 24 C 5.539750 4.939030 3.765012 2.455296 2.420997 25 C 4.155520 3.758542 2.487136 3.722534 1.400321 26 C 3.861078 6.236527 5.759897 10.323071 6.779284 27 C 4.887443 7.253953 6.587892 10.602153 7.421265 28 C 6.137511 8.538918 7.937878 11.949943 8.802690 29 C 6.574838 8.974084 8.561755 12.972704 9.575964 30 C 5.854060 8.178066 7.946995 12.753234 9.093315 31 C 4.505958 6.812643 6.585398 11.492653 7.752483 32 H 6.796837 8.031583 7.134227 9.002471 7.240000 33 H 5.689141 7.595937 7.198526 11.306357 8.075367 34 H 2.495767 4.251780 3.235774 7.130275 3.835117 35 H 2.120691 4.258425 4.328404 9.804134 5.703483 36 H 3.489001 1.079841 2.209635 6.601183 2.936187 37 H 4.817962 2.735489 2.724587 4.588732 2.160623 38 H 6.862040 5.069069 4.649683 2.673030 3.405686 39 H 6.185238 5.879289 4.636430 2.673535 3.405709 40 H 3.775728 4.026669 2.685353 4.598116 2.150420 41 H 4.926008 7.182846 6.340629 9.870741 6.988746 42 H 7.640072 10.040855 9.639952 13.998106 10.649510 43 H 6.487425 8.717772 8.630203 13.626607 9.850530 44 H 3.344534 5.071107 4.942024 9.817066 6.063129 45 H 2.570084 3.922056 3.504007 8.052633 4.427772 46 H 2.756717 4.791882 4.175183 8.555607 5.069977 47 H 2.695435 4.495018 4.396449 9.427593 5.581901 48 H 3.437630 5.711874 5.399777 10.230771 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791187 2.428677 1.398965 0.000000 25 C 2.416988 2.791749 2.407522 1.386992 0.000000 26 C 8.039247 9.088199 9.051438 7.958923 6.743600 27 C 8.741834 9.660635 9.427669 8.221724 7.128751 28 C 10.123709 11.046625 10.796253 9.572108 8.499437 29 C 10.855929 11.877893 11.756392 10.590681 9.437939 30 C 10.305139 11.424342 11.464038 10.394477 9.156302 31 C 8.941864 10.082097 10.177195 9.156410 7.889076 32 H 8.037832 8.492128 8.202454 7.416567 6.901028 33 H 9.087098 10.060643 10.124604 9.229617 8.163954 34 H 5.159258 6.045095 5.876338 4.760291 3.578652 35 H 6.797739 8.069427 8.394876 7.546080 6.169956 36 H 2.925089 4.245390 5.260853 5.279021 4.282767 37 H 1.084706 2.135950 3.387035 3.875675 3.403513 38 H 2.149580 1.084026 2.156413 3.409049 3.875729 39 H 3.875298 3.409219 2.155478 1.084138 2.150606 40 H 3.397342 3.875519 3.392359 2.145561 1.083807 41 H 8.330659 9.134823 8.768133 7.507090 6.515320 42 H 11.935317 12.947733 12.800223 11.615201 10.482607 43 H 11.012024 12.183266 12.308784 11.288476 10.018322 44 H 7.008940 8.169704 8.489849 7.733288 6.498611 45 H 5.362438 6.454188 6.740765 6.028636 4.845961 46 H 6.426895 7.412559 7.281931 6.126518 4.895043 47 H 6.781599 7.935086 8.076572 7.110864 5.798614 48 H 7.826547 8.927465 8.917183 7.806468 6.524521 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403692 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382450 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393187 1.384714 32 H 5.538750 5.469471 6.254162 7.026236 7.080636 33 H 3.040251 3.527252 3.895283 3.877551 3.430219 34 H 3.200040 3.616561 5.002552 5.884000 5.639313 35 H 2.742176 4.021554 4.969125 5.020735 4.064978 36 H 7.287521 8.327879 9.606341 10.008028 9.165496 37 H 8.326388 9.167660 10.531408 11.147401 10.472924 38 H 10.061811 10.679215 12.065358 12.865144 12.364972 39 H 8.196468 8.277225 9.579737 10.692844 10.636809 40 H 5.934675 6.204099 7.555357 8.545925 8.357393 41 H 2.150604 1.082295 2.147105 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381057 2.166598 1.083607 44 H 2.744279 3.987378 4.914048 4.965455 4.031964 45 H 3.457135 4.471222 5.688214 6.113006 5.416584 46 H 3.348265 3.695825 4.802778 5.519147 5.292174 47 H 4.008169 4.731922 5.658272 5.991892 5.437163 48 H 2.668170 3.178422 3.940008 4.283140 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384115 0.000000 33 H 2.974541 4.164679 0.000000 34 H 4.434890 4.950612 4.913429 0.000000 35 H 2.795596 7.125430 4.725414 3.519430 0.000000 36 H 7.804267 8.852285 8.521384 5.292202 5.201300 37 H 9.091288 8.502384 9.252766 5.687981 6.804472 38 H 11.009231 9.259696 10.901104 7.068890 8.938565 39 H 9.471169 7.452849 9.514781 5.040349 8.089236 40 H 7.146307 6.508967 7.576565 2.788340 5.628607 41 H 3.371774 5.127260 4.112857 3.184797 4.515873 42 H 3.388294 7.785666 4.639515 6.936889 6.027647 43 H 2.134418 7.874704 3.947424 6.557149 4.532981 44 H 2.797426 5.164555 2.698699 3.628772 2.582694 45 H 4.098325 4.601374 3.800514 2.523085 3.094032 46 H 4.289809 7.314870 6.172579 2.630101 3.062831 47 H 4.443125 8.542939 6.760329 3.901377 2.515380 48 H 3.113498 7.776567 5.645929 3.730012 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305758 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293373 4.959750 4.301512 0.000000 40 H 4.752430 4.297735 4.959516 2.479669 0.000000 41 H 8.259617 8.869231 10.176407 7.457827 5.543132 42 H 11.070237 12.230497 13.939282 11.678466 9.571300 43 H 9.653209 11.093987 13.090594 11.585155 9.263826 44 H 5.957486 7.007601 8.972078 8.262090 6.071156 45 H 4.828166 5.471260 7.275466 6.601008 4.537787 46 H 5.804955 6.862513 8.439994 6.354655 4.009971 47 H 5.388625 6.970196 8.868768 7.527528 5.132572 48 H 6.710732 8.106137 9.919332 8.072209 5.681498 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956992 2.529372 0.000000 44 H 4.481405 5.962667 4.503893 0.000000 45 H 4.552238 7.168354 6.065382 1.778308 0.000000 46 H 3.524306 6.482452 6.128954 4.755609 4.375889 47 H 4.896997 6.912708 6.021870 4.917778 4.847729 48 H 3.518102 5.185987 4.624881 4.443378 4.751236 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116099203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3023 2457. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 -0.000003363 -0.000001587 2 9 -0.000000581 -0.000001463 -0.000000097 3 9 0.000001715 0.000003201 0.000000690 4 8 0.000000485 0.000000317 0.000000472 5 7 -0.000001434 0.000001103 0.000000689 6 7 -0.000002628 0.000002165 0.000001715 7 7 -0.000003267 0.000003314 0.000003112 8 7 0.000000078 -0.000000919 -0.000000448 9 7 0.000000949 0.000001396 -0.000000122 10 6 -0.000002412 0.000001360 0.000001113 11 6 -0.000002929 0.000000675 0.000001362 12 6 -0.000002316 -0.000001393 0.000000335 13 6 -0.000000422 0.000001236 -0.000000604 14 6 0.000000818 -0.000001581 -0.000000698 15 6 0.000002573 -0.000000441 -0.000000645 16 6 0.000001084 -0.000001784 -0.000000993 17 6 0.000000111 -0.000002912 -0.000001347 18 6 0.000000580 -0.000001873 -0.000000688 19 6 0.000001814 0.000000267 0.000000672 20 6 0.000000988 -0.000001193 -0.000000730 21 6 0.000000153 -0.000001710 -0.000001378 22 6 0.000000784 -0.000001320 -0.000000725 23 6 0.000000417 0.000000393 -0.000000597 24 6 0.000001513 0.000000594 0.000000513 25 6 0.000000356 0.000000576 -0.000000185 26 6 -0.000000482 0.000000411 0.000000325 27 6 0.000001049 0.000001719 0.000000116 28 6 -0.000000198 0.000002172 0.000001705 29 6 0.000000584 0.000001411 0.000000098 30 6 -0.000000195 0.000000140 0.000000159 31 6 -0.000000761 -0.000000352 0.000000725 32 1 -0.000003091 0.000003340 0.000002257 33 1 -0.000002756 0.000000826 0.000001036 34 1 0.000000414 0.000000670 0.000000147 35 1 0.000000097 -0.000001574 -0.000001056 36 1 0.000000002 -0.000003580 -0.000001621 37 1 -0.000000474 -0.000002589 -0.000001061 38 1 0.000000004 -0.000001606 -0.000000687 39 1 0.000001827 0.000001688 0.000000216 40 1 0.000001564 0.000000629 -0.000000277 41 1 0.000000970 0.000002380 0.000000528 42 1 0.000000175 0.000001777 0.000000772 43 1 -0.000000743 -0.000000397 0.000000010 44 1 -0.000002066 -0.000000622 -0.000000288 45 1 -0.000001433 -0.000000515 0.000000353 46 1 0.000002396 -0.000000186 -0.000000905 47 1 0.000002288 -0.000001838 -0.000001513 48 1 0.000002197 -0.000000553 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001081 RMS 0.000000227 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= -9.23D-11 DEPred=-1.33D-10 R= 6.95D-01 Trust test= 6.95D-01 RLast= 1.08D-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 --- 0.00158 0.00246 0.00292 0.00339 0.00740 Eigenvalues --- 0.00951 0.01067 0.01214 0.01305 0.01636 Eigenvalues --- 0.01730 0.01794 0.01868 0.02085 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02202 Eigenvalues --- 0.02208 0.02211 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02264 0.02267 0.02283 0.02381 Eigenvalues --- 0.02439 0.02492 0.02861 0.03754 0.04511 Eigenvalues --- 0.04798 0.05058 0.05216 0.05488 0.05566 Eigenvalues --- 0.05667 0.05927 0.06699 0.06812 0.07083 Eigenvalues --- 0.07478 0.08458 0.08666 0.09511 0.12757 Eigenvalues --- 0.14870 0.15597 0.15750 0.15971 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16024 0.16086 0.16172 0.16891 0.17252 Eigenvalues --- 0.18898 0.20087 0.20598 0.22017 0.22304 Eigenvalues --- 0.22544 0.22903 0.23259 0.23549 0.24105 Eigenvalues --- 0.24396 0.24639 0.24835 0.24867 0.25002 Eigenvalues --- 0.25042 0.25141 0.25475 0.25952 0.26909 Eigenvalues --- 0.28554 0.29367 0.29663 0.30566 0.31273 Eigenvalues --- 0.33150 0.33751 0.34451 0.34576 0.34621 Eigenvalues --- 0.34694 0.34903 0.34980 0.35345 0.35391 Eigenvalues --- 0.35494 0.35513 0.35547 0.35572 0.35597 Eigenvalues --- 0.35638 0.35809 0.36096 0.36364 0.37171 Eigenvalues --- 0.38877 0.39880 0.40827 0.42068 0.42530 Eigenvalues --- 0.43076 0.43595 0.45797 0.45958 0.46536 Eigenvalues --- 0.46875 0.46982 0.47292 0.47673 0.47783 Eigenvalues --- 0.48083 0.49882 0.50386 0.51171 0.52404 Eigenvalues --- 0.53432 0.53719 0.54514 0.56175 0.60291 Eigenvalues --- 0.65063 0.69282 1.30408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.46944174D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58170222D-03 Quartic linear search produced a step of -0.22434. Iteration 1 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73893 0.00000 -0.00000 0.00000 0.00000 2.73893 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62103 0.00000 -0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.518245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963135 7.944567 6.662028 2 9 0 -2.015807 10.801290 2.890776 3 9 0 2.345729 9.537562 -0.061198 4 8 0 1.107302 8.410630 4.436696 5 7 0 1.135656 11.166830 5.059082 6 7 0 2.179998 10.896470 5.867504 7 7 0 2.709498 12.546052 4.417491 8 7 0 -0.482222 7.355801 6.490056 9 7 0 3.711472 4.228894 12.043213 10 6 0 3.096602 11.747711 5.447603 11 6 0 1.470280 12.146258 4.199437 12 6 0 -0.086475 10.391521 5.136536 13 6 0 -0.045273 9.172135 4.180293 14 6 0 -1.329643 8.305976 4.364291 15 6 0 -1.301541 7.077276 3.445351 16 6 0 -1.462145 7.859048 5.796978 17 6 0 -2.194862 7.254570 8.033983 18 6 0 -0.875717 7.013203 7.768933 19 6 0 2.937666 4.701875 11.323421 20 6 0 0.107757 6.425904 8.697052 21 6 0 -0.142616 6.375347 10.074512 22 6 0 0.779788 5.807988 10.939363 23 6 0 1.975783 5.288830 10.429600 24 6 0 2.242285 5.341810 9.057277 25 6 0 1.310335 5.908247 8.200325 26 6 0 0.058542 9.665427 2.742076 27 6 0 1.172712 9.356784 1.962735 28 6 0 1.261823 9.847913 0.669265 29 6 0 0.281012 10.645957 0.102856 30 6 0 -0.835396 10.960059 0.871439 31 6 0 -0.924257 10.467956 2.162707 32 1 0 4.075246 11.798951 5.903113 33 1 0 0.787129 12.529948 3.453934 34 1 0 0.980997 7.981520 5.302113 35 1 0 -2.195649 8.925366 4.117016 36 1 0 -2.751490 7.049354 8.936263 37 1 0 -1.056485 6.797114 10.478915 38 1 0 0.584938 5.771938 12.005123 39 1 0 3.171386 4.938510 8.670654 40 1 0 1.505974 5.946978 7.135026 41 1 0 1.964450 8.741298 2.369786 42 1 0 0.393634 11.009102 -0.911519 43 1 0 -1.635854 11.580357 0.485823 44 1 0 -0.933743 11.037857 4.901435 45 1 0 -0.172734 10.050784 6.169872 46 1 0 -0.412650 6.478417 3.654103 47 1 0 -2.188545 6.461737 3.609459 48 1 0 -1.281115 7.383884 2.397163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825001 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662379 4.225983 4.799450 0.000000 5 N 5.454585 3.842771 5.507818 2.825740 0.000000 6 N 5.983044 5.145362 6.084702 3.062236 1.348069 7 N 7.641360 5.263418 5.407587 4.434988 2.188806 8 N 2.555611 5.213262 7.461656 2.802774 4.380543 9 N 9.344183 12.639827 13.287738 9.062435 10.175847 10 C 7.256663 5.793946 5.982931 4.014394 2.081750 11 C 6.585874 3.959083 5.071954 3.760713 1.345452 12 C 4.073068 2.988925 5.801836 2.416363 1.449382 13 C 4.022419 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978029 5.883036 2.440265 3.839912 15 C 3.722916 3.832233 5.625963 2.926281 5.026779 16 C 1.734531 4.172449 7.185787 2.959167 4.270185 17 C 1.717148 6.250108 9.558293 5.018091 5.937017 18 C 2.539683 6.280591 8.835217 4.121769 5.351779 19 C 8.189205 11.526025 12.383206 8.033186 9.180676 20 C 3.984726 7.574059 9.560224 4.805088 6.063645 21 C 4.697108 8.643140 10.905231 6.122879 7.053143 22 C 6.072070 9.875635 11.720675 7.011825 7.963763 23 C 6.755771 10.156470 11.324550 6.812841 8.006195 24 C 6.293485 9.271624 10.038008 5.661768 7.151297 25 C 4.977499 7.949617 9.082771 4.524164 6.127856 26 C 5.240030 2.369646 3.620210 2.355026 2.963596 27 C 6.417393 3.621396 2.346265 2.649521 3.586782 28 C 7.575369 4.072702 1.343409 4.035244 4.585407 29 C 7.800304 3.615523 2.349151 4.945867 5.056274 30 C 6.866687 2.344419 3.607335 4.794237 4.632942 31 C 5.546928 1.353765 4.062536 3.678430 3.622245 32 H 8.060461 6.868074 6.608942 4.737066 3.123004 33 H 6.736621 3.340937 4.872346 4.247011 2.134493 34 H 4.172159 4.769328 5.748814 0.974185 3.198310 35 H 2.833388 2.248354 6.201320 3.358070 4.124226 36 H 2.453231 7.153052 10.636123 6.081895 6.862656 37 H 4.418211 8.633283 11.409606 6.617691 7.298938 38 H 6.771838 10.729845 12.762304 8.032226 8.812243 39 H 7.120624 9.730680 9.903445 5.851706 7.481952 40 H 4.918030 7.347172 8.085983 3.675529 5.629701 41 H 6.583253 4.511923 2.586328 2.261893 3.715161 42 H 8.832773 4.506222 2.588272 5.988720 6.018600 43 H 7.288769 2.556386 4.508353 5.760335 5.363485 44 H 4.097141 2.295556 6.134619 3.359191 2.079398 45 H 3.530539 3.835707 6.740348 2.707858 2.047266 46 H 4.207396 4.673330 5.547115 2.579952 5.133462 47 H 3.480941 4.402052 6.595003 3.917283 5.940506 48 H 4.618727 3.530169 4.882199 3.304306 5.218935 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473402 6.435939 0.000000 9 N 9.216364 11.328314 7.629034 0.000000 10 C 1.319504 1.359532 5.760518 10.020616 0.000000 11 C 2.201843 1.320244 5.657533 11.368044 2.088464 12 C 2.434376 3.602291 3.347272 10.005227 3.473903 13 C 3.282049 4.362149 2.970691 10.018697 4.255708 14 C 4.613880 5.856257 2.477869 10.049939 5.710583 15 C 5.707379 6.851350 3.165295 10.352141 6.720539 16 C 4.743007 6.424453 1.301486 8.885932 6.002162 17 C 6.090687 8.070412 2.308050 7.753285 7.407920 18 C 5.294582 7.395834 1.381209 6.860331 6.601778 19 C 8.289397 10.453470 6.488479 1.157838 9.175745 20 C 5.682121 7.908218 2.466499 5.386131 6.914749 21 C 6.598031 8.843870 3.731614 4.830843 7.795070 22 C 7.319630 9.573928 4.876958 3.508104 8.414711 23 C 7.231878 9.452569 5.082732 2.596118 8.233692 24 C 6.405684 8.581783 4.250849 3.508975 7.402376 25 C 5.575011 7.767107 2.869441 4.832543 6.698327 26 C 3.972951 4.258237 4.435555 11.375893 4.570076 27 C 4.316535 4.308013 5.219135 11.591229 4.643511 28 C 5.381840 4.839930 6.567643 12.920559 5.459686 29 C 6.074543 5.303206 7.225232 13.982807 6.140663 30 C 5.835863 5.258910 6.684629 13.812716 6.084594 31 C 4.852375 4.754652 5.348538 12.571407 5.347489 32 H 2.099454 2.151860 6.391917 9.753918 1.080675 33 H 3.230116 2.150397 6.131972 12.297763 3.149647 34 H 3.202219 4.960365 1.985886 8.184138 4.322170 35 H 5.108399 6.104107 3.321248 10.944201 6.143616 36 H 6.966862 8.969692 3.350733 7.705713 8.273179 37 H 6.967400 9.163721 4.068526 5.637038 8.189667 38 H 8.153246 10.391079 5.836387 3.486783 9.220596 39 H 6.658663 8.727968 4.893582 3.488467 7.533848 40 H 5.153484 7.237489 2.520652 5.648569 6.247079 41 H 4.114031 4.384558 4.988229 10.816148 4.448960 42 H 7.011343 6.010307 8.300424 14.993477 6.949102 43 H 6.632564 5.939080 7.431592 14.704120 6.858820 44 H 3.263228 3.972664 4.035484 10.906191 4.128665 45 H 2.518325 4.195768 2.731526 9.136607 3.753638 46 H 5.580337 6.866350 2.969389 9.614879 6.580043 47 H 6.621917 7.852556 3.465361 10.532046 7.697602 48 H 6.029995 6.830425 4.170227 11.310445 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338065 1.550162 0.000000 14 C 4.755472 2.547808 1.560030 0.000000 15 C 5.826338 3.914168 2.550839 1.534583 0.000000 16 C 5.434282 2.956699 2.519007 1.506616 2.483367 17 C 7.215651 4.762453 4.811312 3.914166 4.678141 18 C 6.677819 4.354935 4.269540 3.670000 4.344974 19 C 10.407843 8.932807 8.938984 8.923506 9.256209 20 C 7.403207 5.333022 5.288320 4.936964 5.476384 21 C 8.391743 6.365250 6.524823 6.143532 6.766209 22 C 9.277771 7.445266 7.594948 7.343106 7.880561 23 C 9.278728 7.635895 7.630110 7.537704 7.919541 24 C 8.396137 6.804037 6.609787 6.600687 6.860340 25 C 7.412521 5.606927 5.352691 5.237723 5.549623 26 C 3.204907 2.506328 1.524001 2.531155 3.007149 27 C 3.587833 3.567807 2.536758 3.624010 3.676442 28 C 4.217577 4.697864 3.806901 4.769328 4.685501 29 C 4.521863 5.053486 4.347885 5.121479 5.139282 30 C 4.218860 4.367513 3.843107 4.414572 4.681699 31 C 3.563535 3.090531 2.553902 3.112148 3.644753 32 H 3.131929 4.459644 5.181404 6.616772 7.566019 33 H 1.081521 2.857832 3.534882 4.811591 5.839027 34 H 4.335935 2.641026 1.931134 2.514725 3.078182 35 H 4.880571 2.763629 2.165414 1.093049 2.160093 36 H 8.138752 5.719293 5.869332 4.950118 5.679194 37 H 8.627267 6.511659 6.807050 6.303960 7.043407 38 H 10.116546 8.304747 8.554909 8.274617 8.861852 39 H 8.650848 7.269042 6.959441 7.081232 7.203137 40 H 6.859302 5.126775 4.640954 4.613303 4.772150 41 H 3.896868 3.818958 2.739077 3.875385 3.820014 42 H 5.345481 6.098432 5.430804 6.173390 6.108615 43 H 4.874346 5.044109 4.688132 5.085061 5.398916 44 H 2.738737 1.091277 2.188685 2.812194 4.235759 45 H 3.312570 1.091479 2.178692 2.764583 4.187955 46 H 5.997269 4.197188 2.769108 2.164536 1.091942 47 H 6.785930 4.711036 3.502245 2.169954 1.092060 48 H 5.787796 4.239955 2.811530 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595682 2.535430 1.474296 4.228294 0.000000 21 C 4.715912 3.024650 2.501997 3.721347 1.400941 22 C 5.973043 4.402542 3.774237 2.455081 2.421033 23 C 6.315581 5.195902 4.264231 1.438280 2.790014 24 C 5.539751 4.939034 3.765013 2.455296 2.420998 25 C 4.155521 3.758545 2.487137 3.722535 1.400321 26 C 3.861077 6.236532 5.759898 10.323065 6.779283 27 C 4.887442 7.253958 6.587895 10.602154 7.421267 28 C 6.137510 8.538921 7.937881 11.949945 8.802692 29 C 6.574837 8.974087 8.561756 12.972702 9.575964 30 C 5.854059 8.178070 7.946994 12.753226 9.093312 31 C 4.505957 6.812648 6.585397 11.492642 7.752478 32 H 6.796823 8.031579 7.134193 9.002350 7.239938 33 H 5.689146 7.595968 7.198524 11.306297 8.075344 34 H 2.495763 4.251782 3.235773 7.130271 3.835114 35 H 2.120691 4.258426 4.328405 9.804135 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735483 2.724587 4.588732 2.160623 38 H 6.862044 5.069067 4.649683 2.673029 3.405687 39 H 6.185238 5.879294 4.636431 2.673536 3.405709 40 H 3.775727 4.026675 2.685354 4.598116 2.150420 41 H 4.926009 7.182852 6.340635 9.870747 6.988752 42 H 7.640070 10.040858 9.639954 13.998105 10.649510 43 H 6.487424 8.717777 8.630203 13.626596 9.850525 44 H 3.344553 5.071148 4.942040 9.817045 6.063131 45 H 2.570085 3.922081 3.504009 8.052607 4.427762 46 H 2.756718 4.791873 4.175195 8.555651 5.070002 47 H 2.695435 4.495001 4.396459 9.427638 5.581925 48 H 3.437629 5.711865 5.399784 10.230805 6.521909 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407522 1.386992 0.000000 26 C 8.039260 9.088208 9.051433 7.958904 6.743580 27 C 8.741851 9.660651 9.427670 8.221710 7.128736 28 C 10.123726 11.046640 10.796255 9.572096 8.499423 29 C 10.855943 11.877904 11.756390 10.590667 9.437924 30 C 10.305148 11.424348 11.464031 10.394459 9.156284 31 C 8.941872 10.082101 10.177185 9.156389 7.889055 32 H 8.037811 8.492084 8.202348 7.416412 6.900892 33 H 9.087111 10.060638 10.124554 9.229531 8.163877 34 H 5.159272 6.045106 5.876334 4.760270 3.578625 35 H 6.797742 8.069429 8.394877 7.546079 6.169955 36 H 2.925085 4.245389 5.260857 5.279029 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156413 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150606 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134844 8.768139 7.507079 6.515307 42 H 11.935330 12.947744 12.800222 11.615188 10.482593 43 H 11.012031 12.183269 12.308774 11.288456 10.018303 44 H 7.008966 8.169718 8.489833 7.733248 6.498574 45 H 5.362458 6.454196 6.740743 6.028587 4.845910 46 H 6.426912 7.412584 7.281970 6.126569 4.895090 47 H 6.781607 7.935104 8.076612 7.110921 5.798669 48 H 7.826558 8.927483 8.917213 7.806506 6.524555 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403692 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382450 1.391311 0.000000 31 C 1.394854 2.381590 2.719149 2.393187 1.384714 32 H 5.538771 5.469503 6.254204 7.026279 7.080670 33 H 3.040240 3.527225 3.895257 3.877538 3.430221 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742176 4.021554 4.969124 5.020734 4.064976 36 H 7.287528 8.327885 9.606345 10.008032 9.165501 37 H 8.326415 9.167690 10.531437 11.147426 10.472945 38 H 10.061828 10.679239 12.065381 12.865162 12.364985 39 H 8.196436 8.277198 9.579712 10.692818 10.636780 40 H 5.934638 6.204065 7.555328 8.545897 8.357362 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405650 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381057 2.166597 1.083607 44 H 2.744271 3.987369 4.914035 4.965438 4.031946 45 H 3.457134 4.471226 5.688215 6.113003 5.416576 46 H 3.348260 3.695821 4.802772 5.519140 5.292168 47 H 4.008164 4.731917 5.658266 5.991884 5.437155 48 H 2.668162 3.178416 3.940001 4.283130 3.913505 31 32 33 34 35 31 C 0.000000 32 H 6.384139 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950592 4.913404 0.000000 35 H 2.795594 7.125430 4.725426 3.519429 0.000000 36 H 7.804273 8.852288 8.521423 5.292205 5.201300 37 H 9.091308 8.502411 9.252819 5.688008 6.804477 38 H 11.009242 9.259679 10.901119 7.068908 8.938568 39 H 9.471137 7.452643 9.514660 5.040315 8.089233 40 H 7.146273 6.508791 7.576454 2.788285 5.628605 41 H 3.371774 5.127290 4.112825 3.184805 4.515874 42 H 3.388294 7.785714 4.639503 6.936892 6.027645 43 H 2.134419 7.874737 3.947436 6.557148 4.532980 44 H 2.797411 5.164551 2.698702 3.628770 2.582700 45 H 4.098316 4.601368 3.800514 2.523084 3.094021 46 H 4.289805 7.314871 6.172565 2.630116 3.062831 47 H 4.443118 8.542937 6.760325 3.901386 2.515379 48 H 3.113490 7.776575 5.645917 3.730021 2.484036 36 37 38 39 40 36 H 0.000000 37 H 2.305742 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293383 4.959749 4.301511 0.000000 40 H 4.752440 4.297735 4.959515 2.479668 0.000000 41 H 8.259623 8.869266 10.176437 7.457802 5.543098 42 H 11.070240 12.230522 13.939301 11.678442 9.571274 43 H 9.653215 11.094006 13.090604 11.585125 9.263797 44 H 5.957533 7.007657 8.972106 8.262029 6.071095 45 H 4.828196 5.471310 7.275489 6.600938 4.537709 46 H 5.804942 6.862518 8.440014 6.354715 4.010034 47 H 5.388602 6.970184 8.868776 7.527600 5.132647 48 H 6.710718 8.106139 9.919346 8.072255 5.681541 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962649 4.503875 0.000000 45 H 4.552248 7.168350 6.065371 1.778309 0.000000 46 H 3.524302 6.482445 6.128949 4.755615 4.375895 47 H 4.896994 6.912699 6.021863 4.917784 4.847727 48 H 3.518099 5.185978 4.624872 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9121782727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000010 -0.000018 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3023 2457. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000292 -0.000003266 -0.000001458 2 9 -0.000000965 -0.000001268 -0.000000329 3 9 0.000001447 0.000003268 0.000000838 4 8 0.000000729 0.000000703 0.000000375 5 7 -0.000002324 0.000001061 0.000000684 6 7 -0.000002104 0.000001827 0.000001207 7 7 -0.000003154 0.000002294 0.000002595 8 7 0.000000235 -0.000001104 -0.000000633 9 7 0.000000813 0.000001372 -0.000000226 10 6 -0.000002256 0.000002398 0.000001817 11 6 -0.000003341 0.000000894 0.000001726 12 6 -0.000001536 -0.000001142 0.000000151 13 6 -0.000000753 0.000000869 -0.000000011 14 6 0.000001265 -0.000001181 -0.000000572 15 6 0.000002019 -0.000000796 -0.000000691 16 6 0.000000552 -0.000001993 -0.000000688 17 6 -0.000000040 -0.000002959 -0.000001202 18 6 0.000000581 -0.000001586 -0.000000989 19 6 0.000001852 0.000000421 0.000000649 20 6 0.000000758 -0.000001110 -0.000000608 21 6 0.000000230 -0.000001733 -0.000001142 22 6 0.000000382 -0.000001093 -0.000000896 23 6 0.000000659 0.000000169 -0.000000390 24 6 0.000001102 0.000000857 0.000000004 25 6 0.000000993 0.000000219 -0.000000209 26 6 0.000000118 0.000000472 0.000000015 27 6 0.000000977 0.000001529 0.000000445 28 6 0.000000002 0.000002176 0.000001300 29 6 0.000000597 0.000001518 0.000000151 30 6 -0.000000242 0.000000067 0.000000313 31 6 -0.000000695 -0.000000199 0.000000136 32 1 -0.000002971 0.000003283 0.000002330 33 1 -0.000002620 0.000000986 0.000001106 34 1 0.000000514 0.000000651 0.000000116 35 1 0.000000072 -0.000001762 -0.000000876 36 1 -0.000000008 -0.000003661 -0.000001561 37 1 -0.000000494 -0.000002516 -0.000000985 38 1 -0.000000053 -0.000001570 -0.000000610 39 1 0.000001931 0.000001607 0.000000166 40 1 0.000001618 0.000000600 -0.000000311 41 1 0.000000940 0.000002390 0.000000661 42 1 0.000000218 0.000001756 0.000000794 43 1 -0.000000844 -0.000000396 0.000000054 44 1 -0.000002113 -0.000000857 -0.000000117 45 1 -0.000001533 -0.000000555 0.000000355 46 1 0.000002458 -0.000000109 -0.000000896 47 1 0.000002425 -0.000001848 -0.000001582 48 1 0.000002264 -0.000000685 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 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 20 DE= -4.91D-11 DEPred=-4.52D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.21D-04 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 --- 0.00155 0.00253 0.00297 0.00344 0.00740 Eigenvalues --- 0.00971 0.01050 0.01253 0.01300 0.01628 Eigenvalues --- 0.01725 0.01794 0.01867 0.02087 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02187 0.02200 Eigenvalues --- 0.02207 0.02209 0.02215 0.02224 0.02233 Eigenvalues --- 0.02244 0.02263 0.02268 0.02287 0.02388 Eigenvalues --- 0.02442 0.02492 0.02863 0.03693 0.04506 Eigenvalues --- 0.04810 0.05074 0.05241 0.05434 0.05572 Eigenvalues --- 0.05663 0.05924 0.06704 0.06828 0.07091 Eigenvalues --- 0.07486 0.08462 0.08704 0.09462 0.12720 Eigenvalues --- 0.15393 0.15666 0.15707 0.15971 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16027 0.16045 0.16211 0.17044 0.17351 Eigenvalues --- 0.18867 0.19740 0.20473 0.22018 0.22267 Eigenvalues --- 0.22690 0.22954 0.23262 0.23528 0.24111 Eigenvalues --- 0.24434 0.24663 0.24824 0.24857 0.24959 Eigenvalues --- 0.25024 0.25167 0.25659 0.25962 0.26607 Eigenvalues --- 0.28087 0.29394 0.29538 0.30580 0.31187 Eigenvalues --- 0.33127 0.33859 0.34423 0.34579 0.34628 Eigenvalues --- 0.34685 0.34885 0.34976 0.35342 0.35404 Eigenvalues --- 0.35494 0.35517 0.35545 0.35590 0.35600 Eigenvalues --- 0.35631 0.35810 0.36068 0.36332 0.37258 Eigenvalues --- 0.38883 0.39852 0.40494 0.42173 0.42540 Eigenvalues --- 0.43085 0.43754 0.45813 0.46047 0.46521 Eigenvalues --- 0.46955 0.46998 0.47318 0.47368 0.47702 Eigenvalues --- 0.48070 0.49129 0.49966 0.50807 0.52563 Eigenvalues --- 0.53006 0.53738 0.54198 0.56116 0.60251 Eigenvalues --- 0.65288 0.69649 1.30363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.48850011D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55289675D-03 Quartic linear search produced a step of -0.12228. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73893 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 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1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93150 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 -0.00000 0.00000 0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 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0.00000 0.00000 0.00000 0.00188 D83 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820 D84 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D95 -0.00455 0.00000 -0.00000 0.00000 -0.00000 -0.00455 D96 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D97 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 -0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 0.00000 0.00000 -0.00000 0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13047 0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.955114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944586 6.662034 2 9 0 -2.015810 10.801281 2.890772 3 9 0 2.345740 9.537578 -0.061194 4 8 0 1.107307 8.410633 4.436696 5 7 0 1.135647 11.166837 5.059080 6 7 0 2.179995 10.896481 5.867495 7 7 0 2.709474 12.546078 4.417493 8 7 0 -0.482220 7.355792 6.490055 9 7 0 3.711461 4.228866 12.043210 10 6 0 3.096591 11.747732 5.447596 11 6 0 1.470259 12.146274 4.199441 12 6 0 -0.086479 10.391518 5.136534 13 6 0 -0.045270 9.172134 4.180291 14 6 0 -1.329637 8.305969 4.364290 15 6 0 -1.301528 7.077266 3.445355 16 6 0 -1.462141 7.859046 5.796977 17 6 0 -2.194855 7.254589 8.033989 18 6 0 -0.875714 7.013206 7.768935 19 6 0 2.937658 4.701854 11.323419 20 6 0 0.107758 6.425902 8.697053 21 6 0 -0.142602 6.375371 10.074515 22 6 0 0.779799 5.808007 10.939366 23 6 0 1.975778 5.288815 10.429599 24 6 0 2.242267 5.341769 9.057272 25 6 0 1.310319 5.908213 8.200322 26 6 0 0.058545 9.665426 2.742075 27 6 0 1.172718 9.356790 1.962737 28 6 0 1.261830 9.847922 0.669267 29 6 0 0.281016 10.645960 0.102856 30 6 0 -0.835395 10.960055 0.871437 31 6 0 -0.924257 10.467951 2.162704 32 1 0 4.075236 11.798979 5.903102 33 1 0 0.787102 12.529963 3.453942 34 1 0 0.981003 7.981520 5.302113 35 1 0 -2.195644 8.925355 4.117011 36 1 0 -2.751480 7.049384 8.936273 37 1 0 -1.056458 6.797165 10.478922 38 1 0 0.584960 5.771977 12.005129 39 1 0 3.171354 4.938444 8.670646 40 1 0 1.505948 5.946924 7.135020 41 1 0 1.964460 8.741309 2.369789 42 1 0 0.393639 11.009107 -0.911518 43 1 0 -1.635856 11.580349 0.485820 44 1 0 -0.933750 11.037849 4.901431 45 1 0 -0.172735 10.050782 6.169871 46 1 0 -0.412639 6.478407 3.654116 47 1 0 -2.188533 6.461727 3.609460 48 1 0 -1.281095 7.383868 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454566 3.842769 5.507813 2.825743 0.000000 6 N 5.983031 5.145359 6.084688 3.062235 1.348069 7 N 7.641340 5.263412 5.407588 4.434998 2.188806 8 N 2.555611 5.213265 7.461662 2.802779 4.380553 9 N 9.344182 12.639833 13.287746 9.062441 10.175870 10 C 7.256648 5.793942 5.982920 4.014399 2.081751 11 C 6.585851 3.959078 5.071959 3.760723 1.345452 12 C 4.073048 2.988925 5.801834 2.416362 1.449382 13 C 4.022412 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440265 3.839911 15 C 3.722925 3.832238 5.625974 2.926280 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270184 17 C 1.717148 6.250101 9.558296 5.018091 5.937004 18 C 2.539682 6.280590 8.835221 4.121771 5.351779 19 C 8.189205 11.526031 12.383214 8.033192 9.180697 20 C 3.984725 7.574060 9.560229 4.805091 6.063652 21 C 4.697107 8.643133 10.905228 6.122873 7.053131 22 C 6.072069 9.875631 11.720673 7.011821 7.963759 23 C 6.755770 10.156474 11.324557 6.812846 8.006212 24 C 6.293483 9.271635 10.038024 5.661782 7.151333 25 C 4.977497 7.949627 9.082787 4.524179 6.127890 26 C 5.240025 2.369646 3.620210 2.355026 2.963595 27 C 6.417391 3.621397 2.346265 2.649522 3.586779 28 C 7.575367 4.072701 1.343409 4.035244 4.585402 29 C 7.800301 3.615524 2.349150 4.945868 5.056269 30 C 6.866680 2.344419 3.607334 4.794238 4.632938 31 C 5.546920 1.353764 4.062536 3.678430 3.622242 32 H 8.060449 6.868069 6.608927 4.737070 3.123005 33 H 6.736597 3.340931 4.872361 4.247024 2.134493 34 H 4.172157 4.769329 5.748815 0.974185 3.198315 35 H 2.833386 2.248355 6.201321 3.358069 4.124225 36 H 2.453232 7.153043 10.636125 6.081894 6.862639 37 H 4.418211 8.633268 11.409594 6.617677 7.298907 38 H 6.771839 10.729837 12.762297 8.032218 8.812228 39 H 7.120622 9.730697 9.903469 5.851728 7.482004 40 H 4.918027 7.347189 8.086008 3.675558 5.629754 41 H 6.583254 4.511924 2.586328 2.261894 3.715158 42 H 8.832770 4.506222 2.588272 5.988721 6.018595 43 H 7.288760 2.556385 4.508353 5.760336 5.363481 44 H 4.097116 2.295554 6.134616 3.359190 2.079397 45 H 3.530519 3.835709 6.740345 2.707857 2.047266 46 H 4.207402 4.673338 5.547134 2.579955 5.133467 47 H 3.480959 4.402053 6.595012 3.917285 5.940507 48 H 4.618737 3.530179 4.882205 3.304299 5.218935 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473416 6.435953 0.000000 9 N 9.216395 11.328352 7.629034 0.000000 10 C 1.319504 1.359532 5.760534 10.020656 0.000000 11 C 2.201843 1.320244 5.657544 11.368071 2.088464 12 C 2.434378 3.602291 3.347277 10.005239 3.473904 13 C 3.282047 4.362153 2.970695 10.018703 4.255710 14 C 4.613880 5.856259 2.477868 10.049938 5.710585 15 C 5.707379 6.851357 3.165287 10.352128 6.720542 16 C 4.743009 6.424454 1.301486 8.885932 6.002165 17 C 6.090680 8.070399 2.308050 7.753284 7.407912 18 C 5.294587 7.395837 1.381209 6.860331 6.601784 19 C 8.289425 10.453503 6.488479 1.157837 9.175781 20 C 5.682134 7.908231 2.466498 5.386131 6.914765 21 C 6.598023 8.843860 3.731611 4.830843 7.795064 22 C 7.319630 9.573927 4.876956 3.508104 8.414713 23 C 7.231902 9.452597 5.082731 2.596118 8.233723 24 C 6.405730 8.581835 4.250849 3.508976 7.402432 25 C 5.575055 7.767154 2.869442 4.832544 6.698377 26 C 3.972945 4.258240 4.435560 11.375900 4.570073 27 C 4.316525 4.308017 5.219140 11.591236 4.643505 28 C 5.381828 4.839930 6.567647 12.920567 5.459676 29 C 6.074532 5.303202 7.225237 13.982815 6.140652 30 C 5.835856 5.258905 6.684632 13.812723 6.084586 31 C 4.852370 4.754649 5.348541 12.571414 5.347483 32 H 2.099454 2.151859 6.391934 9.753966 1.080675 33 H 3.230116 2.150396 6.131982 12.297788 3.149647 34 H 3.202223 4.960378 1.985891 8.184144 4.322179 35 H 5.108400 6.104106 3.321248 10.944201 6.143617 36 H 6.966851 8.969674 3.350733 7.705711 8.273167 37 H 6.967372 9.163687 4.068522 5.637039 8.189638 38 H 8.153234 10.391064 5.836384 3.486782 9.220584 39 H 6.658727 8.728043 4.893583 3.488468 7.533926 40 H 5.153549 7.237559 2.520654 5.648570 6.247153 41 H 4.114021 4.384565 4.988235 10.816156 4.448955 42 H 7.011331 6.010302 8.300429 14.993485 6.949090 43 H 6.632558 5.939072 7.431594 14.704127 6.858811 44 H 3.263230 3.972660 4.035487 10.906202 4.128665 45 H 2.518328 4.195767 2.731533 9.136618 3.753640 46 H 5.580338 6.866365 2.969376 9.614860 6.580050 47 H 6.621918 7.852561 3.465355 10.532034 7.697606 48 H 6.029990 6.830430 4.170219 11.310430 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338069 1.550161 0.000000 14 C 4.755473 2.547807 1.560030 0.000000 15 C 5.826344 3.914167 2.550840 1.534583 0.000000 16 C 5.434281 2.956695 2.519007 1.506616 2.483366 17 C 7.215636 4.762439 4.811308 3.914166 4.678145 18 C 6.677818 4.354931 4.269540 3.669999 4.344971 19 C 10.407868 8.932818 8.938990 8.923504 9.256197 20 C 7.403214 5.333024 5.288322 4.936962 5.476377 21 C 8.391730 6.365238 6.524817 6.143528 6.766205 22 C 9.277767 7.445258 7.594944 7.343103 7.880555 23 C 9.278748 7.635903 7.630114 7.537702 7.919530 24 C 8.396178 6.804058 6.609800 6.600686 6.860324 25 C 7.412559 5.606948 5.352705 5.237723 5.549607 26 C 3.204911 2.506327 1.524001 2.531156 3.007154 27 C 3.587840 3.567805 2.536758 3.624012 3.676450 28 C 4.217581 4.697862 3.806900 4.769330 4.685510 29 C 4.521863 5.053485 4.347885 5.121482 5.139292 30 C 4.218858 4.367512 3.843107 4.414574 4.681707 31 C 3.563534 3.090531 2.553902 3.112150 3.644759 32 H 3.131930 4.459646 5.181406 6.616775 7.566022 33 H 1.081521 2.857832 3.534889 4.811594 5.839037 34 H 4.335946 2.641027 1.931134 2.514723 3.078177 35 H 4.880569 2.763628 2.165413 1.093049 2.160093 36 H 8.138731 5.719276 5.869327 4.950119 5.679201 37 H 8.627233 6.511631 6.807035 6.303954 7.043407 38 H 10.116530 8.304732 8.554901 8.274612 8.861848 39 H 8.650908 7.269074 6.959460 7.081232 7.203118 40 H 6.859361 5.126810 4.640978 4.613304 4.772130 41 H 3.896876 3.818955 2.739077 3.875387 3.820021 42 H 5.345480 6.098431 5.430804 6.173393 6.108626 43 H 4.874341 5.044108 4.688132 5.085063 5.398924 44 H 2.738732 1.091277 2.188683 2.812191 4.235758 45 H 3.312568 1.091479 2.178692 2.764582 4.187954 46 H 5.997282 4.197188 2.769112 2.164536 1.091942 47 H 6.785934 4.711035 3.502246 2.169954 1.092060 48 H 5.787802 4.239954 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539751 4.939032 3.765012 2.455297 2.420997 25 C 4.155520 3.758543 2.487136 3.722535 1.400320 26 C 3.861078 6.236530 5.759899 10.323071 6.779285 27 C 4.887445 7.253958 6.587898 10.602161 7.421271 28 C 6.137512 8.538921 7.937883 11.949953 8.802696 29 C 6.574839 8.974086 8.561758 12.972709 9.575967 30 C 5.854059 8.178066 7.946994 12.753232 9.093313 31 C 4.505956 6.812643 6.585396 11.492648 7.752479 32 H 6.796828 8.031575 7.134203 9.002394 7.239958 33 H 5.689145 7.595951 7.198522 11.306319 8.075350 34 H 2.495765 4.251782 3.235775 7.130276 3.835118 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817964 2.735485 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405686 39 H 6.185238 5.879291 4.636430 2.673536 3.405708 40 H 3.775727 4.026671 2.685353 4.598117 2.150419 41 H 4.926013 7.182855 6.340639 9.870755 6.988757 42 H 7.640073 10.040857 9.639956 13.998113 10.649514 43 H 6.487424 8.717771 8.630201 13.626602 9.850526 44 H 3.344546 5.071131 4.942034 9.817055 6.063130 45 H 2.570082 3.922066 3.504005 8.052617 4.427763 46 H 2.756714 4.791873 4.175187 8.555632 5.069989 47 H 2.695437 4.495012 4.396460 9.427628 5.581922 48 H 3.437629 5.711870 5.399781 10.230790 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039254 9.088205 9.051438 7.958917 6.743593 27 C 8.741846 9.660648 9.427676 8.221725 7.128751 28 C 10.123721 11.046637 10.796261 9.572110 8.499438 29 C 10.855937 11.877901 11.756396 10.590681 9.437938 30 C 10.305141 11.424344 11.464035 10.394471 9.156295 31 C 8.941865 10.082097 10.177190 9.156401 7.889066 32 H 8.037808 8.492090 8.202385 7.416476 6.900949 33 H 9.087097 10.060632 10.124572 9.229569 8.163911 34 H 5.159267 6.045103 5.876339 4.760283 3.578641 35 H 6.797739 8.069427 8.394877 7.546080 6.169956 36 H 2.925087 4.245390 5.260855 5.279024 4.282769 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330677 9.134841 8.768146 7.507095 6.515324 42 H 11.935325 12.947741 12.800228 11.615202 10.482607 43 H 11.012024 12.183265 12.308779 11.288468 10.018314 44 H 7.008953 8.169710 8.489840 7.733267 6.498592 45 H 5.362444 6.454188 6.740750 6.028608 4.845932 46 H 6.426902 7.412571 7.281953 6.126546 4.895069 47 H 6.781610 7.935104 8.076603 7.110904 5.798652 48 H 7.826553 8.927475 8.917200 7.806488 6.524539 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538768 5.469495 6.254191 7.026266 7.080660 33 H 3.040250 3.527240 3.895270 3.877547 3.430225 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287524 8.327885 9.606345 10.008030 9.165495 37 H 8.326401 9.167678 10.531424 11.147412 10.472931 38 H 10.061820 10.679231 12.065373 12.865154 12.364976 39 H 8.196456 8.277220 9.579735 10.692840 10.636799 40 H 5.934660 6.204090 7.555351 8.545918 8.357382 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031945 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348271 3.695836 4.802790 5.519158 5.292182 47 H 4.008167 4.731923 5.658273 5.991890 5.437159 48 H 2.668165 3.178419 3.940007 4.283141 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384133 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434889 4.950602 4.913416 0.000000 35 H 2.795593 7.125432 4.725424 3.519429 0.000000 36 H 7.804267 8.852278 8.521400 5.292205 5.201299 37 H 9.091294 8.502385 9.252784 5.687996 6.804473 38 H 11.009233 9.259670 10.901102 7.068901 8.938566 39 H 9.471155 7.452733 9.514716 5.040334 8.089236 40 H 7.146293 6.508871 7.576507 2.788314 5.628607 41 H 3.371774 5.127283 4.112841 3.184806 4.515875 42 H 3.388295 7.785699 4.639510 6.936893 6.027645 43 H 2.134419 7.874727 3.947435 6.557148 4.532979 44 H 2.797410 5.164552 2.698696 3.628770 2.582697 45 H 4.098317 4.601371 3.800512 2.523085 3.094024 46 H 4.289816 7.314878 6.172582 2.630110 3.062831 47 H 4.443120 8.542942 6.760331 3.901385 2.515377 48 H 3.113498 7.776572 5.645928 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305750 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293377 4.959748 4.301510 0.000000 40 H 4.752434 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869255 10.176430 7.457826 5.543126 42 H 11.070238 12.230509 13.939293 11.678464 9.571295 43 H 9.653208 11.093991 13.090595 11.585143 9.263815 44 H 5.957512 7.007629 8.972090 8.262058 6.071125 45 H 4.828178 5.471280 7.275473 6.600970 4.537745 46 H 5.804944 6.862513 8.440004 6.354689 4.010005 47 H 5.388617 6.970195 8.868781 7.527576 5.132620 48 H 6.710726 8.106138 9.919340 8.072234 5.681520 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552246 7.168349 6.065372 1.778310 0.000000 46 H 3.524318 6.482464 6.128961 4.755614 4.375893 47 H 4.897002 6.912707 6.021865 4.917781 4.847727 48 H 3.518099 5.185988 4.624884 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118939121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000003 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1613 1396. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000003302 -0.000001352 2 9 -0.000000987 -0.000001372 -0.000000306 3 9 0.000001288 0.000003253 0.000001000 4 8 0.000000610 0.000000751 0.000000284 5 7 -0.000002180 0.000000620 0.000000966 6 7 -0.000002234 0.000001633 0.000001299 7 7 -0.000002957 0.000002164 0.000002210 8 7 0.000000642 -0.000000911 -0.000000743 9 7 0.000001116 0.000001290 0.000000017 10 6 -0.000002734 0.000002636 0.000001837 11 6 -0.000002890 0.000001408 0.000001559 12 6 -0.000001592 -0.000000357 0.000000359 13 6 -0.000000304 0.000000135 0.000000127 14 6 0.000000763 -0.000001148 -0.000000726 15 6 0.000002038 -0.000000797 -0.000000899 16 6 0.000000551 -0.000001767 -0.000000834 17 6 -0.000000028 -0.000002925 -0.000001298 18 6 0.000000355 -0.000001679 -0.000000851 19 6 0.000001463 0.000000506 0.000000347 20 6 0.000000639 -0.000001103 -0.000000659 21 6 0.000000103 -0.000001729 -0.000000722 22 6 -0.000000031 -0.000000992 -0.000000589 23 6 0.000000895 0.000000125 -0.000000409 24 6 0.000001411 0.000000811 -0.000000253 25 6 0.000001269 0.000000161 -0.000000365 26 6 0.000000037 0.000000543 0.000000183 27 6 0.000000744 0.000001601 0.000000530 28 6 0.000000574 0.000002121 0.000000810 29 6 0.000000234 0.000001470 0.000000471 30 6 -0.000000310 0.000000179 0.000000249 31 6 -0.000000535 -0.000000199 0.000000032 32 1 -0.000003086 0.000003184 0.000002317 33 1 -0.000002772 0.000000942 0.000001119 34 1 0.000000501 0.000000682 0.000000043 35 1 0.000000132 -0.000001865 -0.000000892 36 1 -0.000000034 -0.000003672 -0.000001625 37 1 -0.000000428 -0.000002653 -0.000000994 38 1 -0.000000121 -0.000001609 -0.000000599 39 1 0.000001993 0.000001666 0.000000128 40 1 0.000001674 0.000000617 -0.000000243 41 1 0.000000988 0.000002279 0.000000693 42 1 0.000000267 0.000001765 0.000000714 43 1 -0.000000784 -0.000000395 0.000000074 44 1 -0.000002060 -0.000000943 0.000000119 45 1 -0.000001625 -0.000000615 0.000000260 46 1 0.000002530 -0.000000162 -0.000000848 47 1 0.000002547 -0.000001727 -0.000001544 48 1 0.000002222 -0.000000618 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000103 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= 2.27D-12 DEPred=-1.96D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 6.11D-05 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 --- 0.00080 0.00197 0.00303 0.00337 0.00728 Eigenvalues --- 0.00916 0.01043 0.01237 0.01522 0.01630 Eigenvalues --- 0.01738 0.01799 0.01869 0.02085 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02205 Eigenvalues --- 0.02207 0.02212 0.02222 0.02230 0.02234 Eigenvalues --- 0.02249 0.02266 0.02270 0.02287 0.02389 Eigenvalues --- 0.02419 0.02490 0.02873 0.03733 0.04543 Eigenvalues --- 0.04813 0.05041 0.05335 0.05441 0.05593 Eigenvalues --- 0.05663 0.05972 0.06719 0.06845 0.07317 Eigenvalues --- 0.07669 0.08467 0.08764 0.09522 0.12739 Eigenvalues --- 0.15541 0.15661 0.15833 0.15974 0.15995 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16008 Eigenvalues --- 0.16027 0.16057 0.16233 0.16871 0.17416 Eigenvalues --- 0.18836 0.20100 0.20948 0.22026 0.22280 Eigenvalues --- 0.22518 0.22940 0.23419 0.23613 0.24052 Eigenvalues --- 0.24564 0.24652 0.24828 0.24871 0.24981 Eigenvalues --- 0.25022 0.25168 0.25790 0.25967 0.26925 Eigenvalues --- 0.28263 0.29387 0.29694 0.30655 0.31649 Eigenvalues --- 0.33152 0.33958 0.34478 0.34612 0.34647 Eigenvalues --- 0.34704 0.34859 0.34990 0.35347 0.35405 Eigenvalues --- 0.35493 0.35527 0.35545 0.35592 0.35605 Eigenvalues --- 0.35649 0.35851 0.36082 0.36361 0.37477 Eigenvalues --- 0.39015 0.39751 0.40337 0.42338 0.42553 Eigenvalues --- 0.43156 0.43752 0.45811 0.46151 0.46557 Eigenvalues --- 0.46973 0.47040 0.47328 0.47538 0.47698 Eigenvalues --- 0.48107 0.49738 0.50145 0.51382 0.52789 Eigenvalues --- 0.53025 0.53877 0.54206 0.56251 0.60234 Eigenvalues --- 0.65512 0.69728 1.30544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.26292268D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27115 0.72885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65509 0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 -0.00000 0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 -0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94486 -0.00000 -0.00000 0.00000 -0.00000 1.94486 A16 1.90322 0.00000 0.00000 -0.00000 0.00000 1.90322 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 0.00000 1.93225 A19 1.91829 0.00000 -0.00000 0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 0.00000 -0.00000 1.93783 A28 1.92758 0.00000 -0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 -0.00000 0.00000 -0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 0.00000 1.92601 A43 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 -0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 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D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.135822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944582 6.662034 2 9 0 -2.015807 10.801287 2.890775 3 9 0 2.345734 9.537569 -0.061197 4 8 0 1.107305 8.410630 4.436695 5 7 0 1.135654 11.166834 5.059077 6 7 0 2.180002 10.896478 5.867492 7 7 0 2.709484 12.546070 4.417486 8 7 0 -0.482221 7.355796 6.490057 9 7 0 3.711464 4.228876 12.043212 10 6 0 3.096599 11.747727 5.447591 11 6 0 1.470268 12.146268 4.199435 12 6 0 -0.086474 10.391519 5.136535 13 6 0 -0.045271 9.172134 4.180292 14 6 0 -1.329639 8.305973 4.364292 15 6 0 -1.301536 7.077270 3.445356 16 6 0 -1.462142 7.859049 5.796980 17 6 0 -2.194859 7.254583 8.033988 18 6 0 -0.875716 7.013205 7.768936 19 6 0 2.937661 4.701861 11.323421 20 6 0 0.107757 6.425902 8.697054 21 6 0 -0.142615 6.375348 10.074513 22 6 0 0.779788 5.807985 10.939364 23 6 0 1.975779 5.288820 10.429600 24 6 0 2.242279 5.341797 9.057277 25 6 0 1.310330 5.908238 8.200326 26 6 0 0.058544 9.665426 2.742075 27 6 0 1.172715 9.356785 1.962735 28 6 0 1.261826 9.847917 0.669266 29 6 0 0.281014 10.645958 0.102856 30 6 0 -0.835395 10.960057 0.871438 31 6 0 -0.924257 10.467953 2.162706 32 1 0 4.075244 11.798972 5.903097 33 1 0 0.787112 12.529955 3.453935 34 1 0 0.981000 7.981519 5.302112 35 1 0 -2.195646 8.925362 4.117015 36 1 0 -2.751486 7.049374 8.936270 37 1 0 -1.056481 6.797121 10.478918 38 1 0 0.584939 5.771938 12.005124 39 1 0 3.171376 4.938493 8.670653 40 1 0 1.505968 5.946968 7.135026 41 1 0 1.964455 8.741302 2.369787 42 1 0 0.393636 11.009105 -0.911518 43 1 0 -1.635854 11.580353 0.485822 44 1 0 -0.933744 11.037852 4.901434 45 1 0 -0.172728 10.050783 6.169872 46 1 0 -0.412647 6.478410 3.654114 47 1 0 -2.188542 6.461734 3.609463 48 1 0 -1.281104 7.383873 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824995 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454576 3.842768 5.507812 2.825742 0.000000 6 N 5.983041 5.145359 6.084690 3.062237 1.348069 7 N 7.641350 5.263411 5.407586 4.434998 2.188806 8 N 2.555611 5.213265 7.461661 2.802778 4.380552 9 N 9.344183 12.639831 13.287745 9.062440 10.175864 10 C 7.256658 5.793942 5.982921 4.014401 2.081751 11 C 6.585861 3.959076 5.071955 3.760721 1.345452 12 C 4.073057 2.988925 5.801834 2.416362 1.449382 13 C 4.022415 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883039 2.440265 3.839912 15 C 3.722920 3.832237 5.625972 2.926281 5.026780 16 C 1.734530 4.172449 7.185790 2.959168 4.270186 17 C 1.717148 6.250105 9.558296 5.018092 5.937013 18 C 2.539683 6.280591 8.835221 4.121771 5.351783 19 C 8.189205 11.526029 12.383213 8.033191 9.180692 20 C 3.984725 7.574061 9.560229 4.805091 6.063653 21 C 4.697107 8.643141 10.905235 6.122881 7.053150 22 C 6.072069 9.875636 11.720679 7.011827 7.963773 23 C 6.755771 10.156473 11.324555 6.812845 8.006209 24 C 6.293484 9.271627 10.038016 5.661773 7.151313 25 C 4.977498 7.949619 9.082778 4.524168 6.127870 26 C 5.240027 2.369646 3.620210 2.355026 2.963594 27 C 6.417393 3.621397 2.346265 2.649522 3.586778 28 C 7.575368 4.072701 1.343409 4.035244 4.585401 29 C 7.800303 3.615524 2.349150 4.945868 5.056268 30 C 6.866683 2.344419 3.607334 4.794238 4.632937 31 C 5.546923 1.353764 4.062536 3.678430 3.622241 32 H 8.060460 6.868069 6.608930 4.737073 3.123005 33 H 6.736606 3.340928 4.872354 4.247020 2.134493 34 H 4.172159 4.769329 5.748815 0.974185 3.198315 35 H 2.833387 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153048 10.636126 6.081896 6.862650 37 H 4.418210 8.633283 11.409607 6.617691 7.298940 38 H 6.771838 10.729846 12.762307 8.032228 8.812251 39 H 7.120624 9.730684 9.903453 5.851711 7.481971 40 H 4.918029 7.347175 8.085991 3.675535 5.629716 41 H 6.583254 4.511924 2.586328 2.261893 3.715158 42 H 8.832772 4.506222 2.588272 5.988721 6.018594 43 H 7.288764 2.556385 4.508353 5.760336 5.363480 44 H 4.097126 2.295556 6.134617 3.359190 2.079398 45 H 3.530531 3.835710 6.740345 2.707856 2.047266 46 H 4.207398 4.673336 5.547130 2.579955 5.133466 47 H 3.480950 4.402053 6.595010 3.917285 5.940507 48 H 4.618732 3.530177 4.882204 3.304301 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473416 6.435952 0.000000 9 N 9.216389 11.328345 7.629034 0.000000 10 C 1.319504 1.359532 5.760534 10.020649 0.000000 11 C 2.201843 1.320244 5.657543 11.368065 2.088464 12 C 2.434378 3.602291 3.347276 10.005234 3.473904 13 C 3.282049 4.362153 2.970695 10.018702 4.255711 14 C 4.613882 5.856259 2.477868 10.049938 5.710586 15 C 5.707381 6.851356 3.165289 10.352133 6.720543 16 C 4.743012 6.424456 1.301486 8.885932 6.002167 17 C 6.090691 8.070410 2.308050 7.753285 7.407923 18 C 5.294593 7.395842 1.381209 6.860332 6.601790 19 C 8.289420 10.453498 6.488479 1.157837 9.175776 20 C 5.682136 7.908233 2.466498 5.386131 6.914768 21 C 6.598045 8.843882 3.731613 4.830843 7.795087 22 C 7.319647 9.573944 4.876957 3.508104 8.414732 23 C 7.231900 9.452594 5.082731 2.596118 8.233719 24 C 6.405707 8.581811 4.250848 3.508976 7.402407 25 C 5.575032 7.767131 2.869439 4.832544 6.698353 26 C 3.972947 4.258238 4.435559 11.375898 4.570074 27 C 4.316527 4.308015 5.219139 11.591235 4.643507 28 C 5.381829 4.839927 6.567647 12.920566 5.459677 29 C 6.074533 5.303199 7.225236 13.982813 6.140652 30 C 5.835856 5.258902 6.684632 13.812721 6.084585 31 C 4.852370 4.754648 5.348541 12.571412 5.347483 32 H 2.099454 2.151859 6.391935 9.753959 1.080675 33 H 3.230116 2.150396 6.131980 12.297782 3.149647 34 H 3.202226 4.960378 1.985890 8.184143 4.322181 35 H 5.108401 6.104106 3.321248 10.944201 6.143617 36 H 6.966863 8.969686 3.350733 7.705713 8.273180 37 H 6.967410 9.163726 4.068526 5.637038 8.189678 38 H 8.153261 10.391093 5.836386 3.486782 9.220615 39 H 6.658688 8.728001 4.893580 3.488468 7.533883 40 H 5.153505 7.237515 2.520650 5.648570 6.247107 41 H 4.114024 4.384564 4.988234 10.816155 4.448958 42 H 7.011332 6.010299 8.300428 14.993483 6.949090 43 H 6.632557 5.939070 7.431594 14.704126 6.858811 44 H 3.263229 3.972661 4.035485 10.906196 4.128665 45 H 2.518327 4.195767 2.731531 9.136612 3.753639 46 H 5.580340 6.866363 2.969380 9.614867 6.580051 47 H 6.621920 7.852560 3.465357 10.532039 7.697607 48 H 6.029992 6.830429 4.170222 11.310435 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338067 1.550161 0.000000 14 C 4.755472 2.547807 1.560030 0.000000 15 C 5.826342 3.914167 2.550840 1.534583 0.000000 16 C 5.434282 2.956697 2.519007 1.506616 2.483366 17 C 7.215645 4.762447 4.811311 3.914166 4.678142 18 C 6.677823 4.354934 4.269541 3.669999 4.344971 19 C 10.407863 8.932814 8.938988 8.923505 9.256201 20 C 7.403216 5.333024 5.288322 4.936963 5.476378 21 C 8.391749 6.365251 6.524825 6.143530 6.766204 22 C 9.277782 7.445268 7.594950 7.343105 7.880554 23 C 9.278744 7.635900 7.630113 7.537703 7.919534 24 C 8.396157 6.804043 6.609792 6.600685 6.860331 25 C 7.412538 5.606932 5.352695 5.237721 5.549614 26 C 3.204908 2.506327 1.524001 2.531156 3.007153 27 C 3.587837 3.567805 2.536758 3.624011 3.676448 28 C 4.217577 4.697862 3.806900 4.769329 4.685508 29 C 4.521859 5.053485 4.347885 5.121482 5.139291 30 C 4.218855 4.367512 3.843107 4.414574 4.681706 31 C 3.563531 3.090531 2.553902 3.112150 3.644758 32 H 3.131930 4.459646 5.181407 6.616776 7.566024 33 H 1.081521 2.857832 3.534886 4.811592 5.839032 34 H 4.335945 2.641026 1.931134 2.514723 3.078178 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138743 5.719285 5.869331 4.950118 5.679196 37 H 8.627267 6.511657 6.807050 6.303959 7.043403 38 H 10.116555 8.304749 8.554911 8.274615 8.861846 39 H 8.650872 7.269050 6.959446 7.081229 7.203127 40 H 6.859321 5.126780 4.640958 4.613300 4.772141 41 H 3.896874 3.818955 2.739077 3.875387 3.820019 42 H 5.345476 6.098431 5.430804 6.173393 6.108624 43 H 4.874338 5.044109 4.688132 5.085063 5.398923 44 H 2.738733 1.091277 2.188683 2.812191 4.235758 45 H 3.312569 1.091479 2.178692 2.764584 4.187955 46 H 5.997279 4.197188 2.769111 2.164536 1.091942 47 H 6.785933 4.711035 3.502246 2.169954 1.092060 48 H 5.787799 4.239954 2.811529 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236532 5.759900 10.323070 6.779285 27 C 4.887445 7.253959 6.587898 10.602159 7.421271 28 C 6.137512 8.538922 7.937884 11.949951 8.802696 29 C 6.574839 8.974087 8.561759 12.972708 9.575967 30 C 5.854060 8.178068 7.946996 12.753231 9.093314 31 C 4.505957 6.812646 6.585398 11.492647 7.752480 32 H 6.796831 8.031586 7.134209 9.002388 7.239961 33 H 5.689145 7.595960 7.198526 11.306314 8.075351 34 H 2.495764 4.251784 3.235776 7.130275 3.835118 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775725 4.026675 2.685353 4.598117 2.150419 41 H 4.926012 7.182855 6.340639 9.870754 6.988757 42 H 7.640073 10.040858 9.639956 13.998111 10.649514 43 H 6.487424 8.717774 8.630203 13.626600 9.850527 44 H 3.344547 5.071138 4.942036 9.817050 6.063130 45 H 2.570085 3.922076 3.504009 8.052611 4.427763 46 H 2.756715 4.791870 4.175188 8.555639 5.069992 47 H 2.695436 4.495005 4.396459 9.427632 5.581922 48 H 3.437629 5.711866 5.399781 10.230795 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039261 9.088211 9.051437 7.958909 6.743584 27 C 8.741854 9.660654 9.427675 8.221716 7.128741 28 C 10.123728 11.046643 10.796260 9.572102 8.499429 29 C 10.855945 11.877907 11.756395 10.590672 9.437929 30 C 10.305149 11.424350 11.464034 10.394463 9.156287 31 C 8.941872 10.082103 10.177189 9.156393 7.889058 32 H 8.037833 8.492110 8.202382 7.416449 6.900924 33 H 9.087114 10.060645 10.124568 9.229549 8.163891 34 H 5.159274 6.045108 5.876338 4.760274 3.578630 35 H 6.797742 8.069429 8.394876 7.546078 6.169954 36 H 2.925084 4.245388 5.260857 5.279028 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134847 8.768145 7.507086 6.515314 42 H 11.935332 12.947747 12.800227 11.615194 10.482598 43 H 11.012032 12.183271 12.308778 11.288460 10.018306 44 H 7.008964 8.169718 8.489836 7.733252 6.498576 45 H 5.362458 6.454198 6.740746 6.028591 4.845914 46 H 6.426902 7.412572 7.281958 6.126556 4.895078 47 H 6.781604 7.935100 8.076606 7.110914 5.798662 48 H 7.826553 8.927475 8.917204 7.806495 6.524545 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538769 5.469498 6.254193 7.026267 7.080660 33 H 3.040244 3.527233 3.895262 3.877539 3.430218 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287527 8.327886 9.606346 10.008031 9.165498 37 H 8.326415 9.167691 10.531438 11.147426 10.472945 38 H 10.061830 10.679241 12.065383 12.865164 12.364986 39 H 8.196442 8.277205 9.579720 10.692825 10.636785 40 H 5.934643 6.204072 7.555334 8.545902 8.357366 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348269 3.695833 4.802787 5.519154 5.292179 47 H 4.008166 4.731922 5.658271 5.991889 5.437159 48 H 2.668164 3.178418 3.940006 4.283139 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384133 0.000000 33 H 2.974544 4.164679 0.000000 34 H 4.434888 4.950604 4.913413 0.000000 35 H 2.795593 7.125433 4.725422 3.519428 0.000000 36 H 7.804270 8.852292 8.521412 5.292207 5.201299 37 H 9.091308 8.502427 9.252817 5.688009 6.804477 38 H 11.009243 9.259704 10.901125 7.068910 8.938568 39 H 9.471142 7.452686 9.514682 5.040319 8.089232 40 H 7.146277 6.508824 7.576471 2.788290 5.628602 41 H 3.371775 5.127286 4.112835 3.184806 4.515875 42 H 3.388295 7.785699 4.639503 6.936893 6.027646 43 H 2.134419 7.874726 3.947430 6.557148 4.532980 44 H 2.797411 5.164552 2.698698 3.628769 2.582697 45 H 4.098317 4.601369 3.800513 2.523083 3.094025 46 H 4.289813 7.314881 6.172576 2.630112 3.062831 47 H 4.443120 8.542944 6.760327 3.901385 2.515378 48 H 3.113496 7.776575 5.645922 3.730014 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869268 10.176440 7.457810 5.543106 42 H 11.070240 12.230523 13.939303 11.678449 9.571279 43 H 9.653211 11.094005 13.090605 11.585130 9.263800 44 H 5.957521 7.007653 8.972105 8.262034 6.071098 45 H 4.828189 5.471309 7.275490 6.600943 4.537713 46 H 5.804941 6.862510 8.440003 6.354701 4.010020 47 H 5.388609 6.970184 8.868773 7.527591 5.132639 48 H 6.710721 8.106135 9.919339 8.072242 5.681530 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524315 6.482460 6.128959 4.755614 4.375894 47 H 4.897000 6.912706 6.021865 4.917781 4.847729 48 H 3.518099 5.185987 4.624882 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118585283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000011 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2583 451. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000078 -0.000003259 -0.000001468 2 9 -0.000000985 -0.000001377 -0.000000296 3 9 0.000001324 0.000003262 0.000000983 4 8 0.000000601 0.000000697 0.000000311 5 7 -0.000002177 0.000000876 0.000000800 6 7 -0.000002177 0.000001505 0.000001413 7 7 -0.000003166 0.000002316 0.000002113 8 7 0.000000563 -0.000000960 -0.000000651 9 7 0.000001186 0.000001218 0.000000092 10 6 -0.000002690 0.000002532 0.000001882 11 6 -0.000002942 0.000001314 0.000001578 12 6 -0.000001551 -0.000000472 0.000000298 13 6 -0.000000386 0.000000207 0.000000149 14 6 0.000000810 -0.000001083 -0.000000696 15 6 0.000002017 -0.000000847 -0.000000928 16 6 0.000000507 -0.000001759 -0.000000847 17 6 0.000000089 -0.000002871 -0.000001260 18 6 0.000000478 -0.000001753 -0.000000905 19 6 0.000001210 0.000000678 0.000000092 20 6 0.000000591 -0.000001069 -0.000000664 21 6 0.000000135 -0.000001695 -0.000000799 22 6 0.000000172 -0.000001019 -0.000000585 23 6 0.000000941 0.000000086 -0.000000278 24 6 0.000001332 0.000000755 -0.000000206 25 6 0.000001283 0.000000114 -0.000000311 26 6 0.000000084 0.000000477 0.000000133 27 6 0.000000716 0.000001638 0.000000533 28 6 0.000000507 0.000002133 0.000000891 29 6 0.000000283 0.000001436 0.000000442 30 6 -0.000000318 0.000000187 0.000000218 31 6 -0.000000513 -0.000000245 0.000000107 32 1 -0.000003054 0.000003189 0.000002341 33 1 -0.000002689 0.000000952 0.000001228 34 1 0.000000522 0.000000702 0.000000018 35 1 0.000000142 -0.000001867 -0.000000889 36 1 -0.000000040 -0.000003662 -0.000001576 37 1 -0.000000418 -0.000002583 -0.000000977 38 1 -0.000000107 -0.000001551 -0.000000616 39 1 0.000001953 0.000001613 0.000000122 40 1 0.000001644 0.000000564 -0.000000236 41 1 0.000000976 0.000002303 0.000000687 42 1 0.000000267 0.000001770 0.000000716 43 1 -0.000000807 -0.000000391 0.000000073 44 1 -0.000002031 -0.000000942 0.000000110 45 1 -0.000001661 -0.000000610 0.000000249 46 1 0.000002525 -0.000000163 -0.000000850 47 1 0.000002550 -0.000001719 -0.000001547 48 1 0.000002228 -0.000000627 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000043 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -5.82D-11 DEPred=-3.14D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 4.14D-05 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 --- 0.00157 0.00204 0.00292 0.00337 0.00708 Eigenvalues --- 0.00950 0.01005 0.01241 0.01285 0.01617 Eigenvalues --- 0.01724 0.01795 0.01870 0.02087 0.02100 Eigenvalues --- 0.02150 0.02157 0.02181 0.02189 0.02193 Eigenvalues --- 0.02208 0.02211 0.02220 0.02226 0.02234 Eigenvalues --- 0.02246 0.02261 0.02268 0.02290 0.02384 Eigenvalues --- 0.02412 0.02488 0.02869 0.03621 0.04521 Eigenvalues --- 0.04652 0.05083 0.05256 0.05346 0.05566 Eigenvalues --- 0.05659 0.05931 0.06674 0.06834 0.07107 Eigenvalues --- 0.07524 0.08497 0.08692 0.09421 0.12581 Eigenvalues --- 0.15207 0.15539 0.15814 0.15937 0.15973 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16010 0.16032 0.16272 0.17092 0.17287 Eigenvalues --- 0.18893 0.18962 0.20716 0.21996 0.22033 Eigenvalues --- 0.22654 0.22845 0.23095 0.23576 0.23900 Eigenvalues --- 0.24438 0.24668 0.24811 0.24894 0.24950 Eigenvalues --- 0.25021 0.25178 0.25773 0.25969 0.26344 Eigenvalues --- 0.27766 0.29406 0.29570 0.30593 0.31440 Eigenvalues --- 0.33080 0.33777 0.34489 0.34538 0.34610 Eigenvalues --- 0.34640 0.34719 0.34938 0.35319 0.35402 Eigenvalues --- 0.35489 0.35518 0.35538 0.35569 0.35611 Eigenvalues --- 0.35656 0.35801 0.36069 0.36350 0.37298 Eigenvalues --- 0.38434 0.39243 0.39910 0.42175 0.42537 Eigenvalues --- 0.43166 0.43756 0.45794 0.45860 0.46456 Eigenvalues --- 0.46587 0.46972 0.47238 0.47376 0.47709 Eigenvalues --- 0.48054 0.49196 0.50158 0.51124 0.52553 Eigenvalues --- 0.53037 0.53910 0.54087 0.56131 0.60064 Eigenvalues --- 0.65431 0.68106 1.29519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.04279326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84273 0.15727 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 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 -0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 -0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94486 A16 1.90322 -0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -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 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.186216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944580 6.662033 2 9 0 -2.015806 10.801288 2.890776 3 9 0 2.345734 9.537568 -0.061197 4 8 0 1.107305 8.410628 4.436695 5 7 0 1.135654 11.166834 5.059076 6 7 0 2.180004 10.896477 5.867488 7 7 0 2.709480 12.546075 4.417486 8 7 0 -0.482221 7.355796 6.490057 9 7 0 3.711464 4.228875 12.043213 10 6 0 3.096599 11.747729 5.447588 11 6 0 1.470264 12.146272 4.199437 12 6 0 -0.086473 10.391518 5.136534 13 6 0 -0.045270 9.172133 4.180292 14 6 0 -1.329639 8.305973 4.364292 15 6 0 -1.301535 7.077270 3.445357 16 6 0 -1.462142 7.859049 5.796980 17 6 0 -2.194859 7.254582 8.033988 18 6 0 -0.875716 7.013205 7.768936 19 6 0 2.937660 4.701861 11.323421 20 6 0 0.107756 6.425901 8.697054 21 6 0 -0.142615 6.375349 10.074514 22 6 0 0.779788 5.807987 10.939364 23 6 0 1.975778 5.288819 10.429601 24 6 0 2.242277 5.341795 9.057277 25 6 0 1.310329 5.908236 8.200326 26 6 0 0.058544 9.665425 2.742076 27 6 0 1.172715 9.356784 1.962735 28 6 0 1.261826 9.847916 0.669266 29 6 0 0.281016 10.645959 0.102856 30 6 0 -0.835394 10.960057 0.871439 31 6 0 -0.924256 10.467953 2.162706 32 1 0 4.075246 11.798975 5.903092 33 1 0 0.787107 12.529961 3.453939 34 1 0 0.981000 7.981517 5.302112 35 1 0 -2.195645 8.925362 4.117015 36 1 0 -2.751486 7.049373 8.936270 37 1 0 -1.056480 6.797124 10.478918 38 1 0 0.584940 5.771941 12.005125 39 1 0 3.171375 4.938489 8.670653 40 1 0 1.505966 5.946964 7.135026 41 1 0 1.964455 8.741300 2.369786 42 1 0 0.393637 11.009105 -0.911517 43 1 0 -1.635853 11.580355 0.485824 44 1 0 -0.933743 11.037851 4.901433 45 1 0 -0.172727 10.050783 6.169872 46 1 0 -0.412648 6.478409 3.654117 47 1 0 -2.188542 6.461734 3.609462 48 1 0 -1.281101 7.383872 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824995 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454578 3.842766 5.507812 2.825744 0.000000 6 N 5.983044 5.145357 6.084686 3.062238 1.348069 7 N 7.641351 5.263407 5.407590 4.435003 2.188806 8 N 2.555611 5.213264 7.461661 2.802778 4.380553 9 N 9.344183 12.639831 13.287745 9.062440 10.175865 10 C 7.256661 5.793939 5.982919 4.014404 2.081751 11 C 6.585861 3.959073 5.071960 3.760726 1.345452 12 C 4.073058 2.988924 5.801833 2.416362 1.449382 13 C 4.022416 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978032 5.883039 2.440264 3.839911 15 C 3.722919 3.832238 5.625972 2.926279 5.026780 16 C 1.734530 4.172449 7.185790 2.959168 4.270187 17 C 1.717148 6.250105 9.558296 5.018092 5.937015 18 C 2.539683 6.280591 8.835221 4.121771 5.351784 19 C 8.189205 11.526029 12.383213 8.033191 9.180693 20 C 3.984725 7.574060 9.560228 4.805091 6.063654 21 C 4.697107 8.643140 10.905234 6.122880 7.053149 22 C 6.072069 9.875635 11.720678 7.011827 7.963773 23 C 6.755771 10.156472 11.324555 6.812845 8.006210 24 C 6.293484 9.271627 10.038016 5.661773 7.151315 25 C 4.977498 7.949619 9.082778 4.524169 6.127872 26 C 5.240027 2.369646 3.620210 2.355026 2.963593 27 C 6.417393 3.621397 2.346265 2.649521 3.586778 28 C 7.575368 4.072701 1.343409 4.035244 4.585400 29 C 7.800303 3.615524 2.349150 4.945868 5.056266 30 C 6.866683 2.344419 3.607334 4.794237 4.632935 31 C 5.546923 1.353764 4.062536 3.678430 3.622239 32 H 8.060463 6.868066 6.608926 4.737076 3.123005 33 H 6.736605 3.340925 4.872363 4.247027 2.134493 34 H 4.172158 4.769328 5.748815 0.974185 3.198317 35 H 2.833387 2.248355 6.201320 3.358069 4.124225 36 H 2.453231 7.153048 10.636126 6.081896 6.862651 37 H 4.418210 8.633281 11.409606 6.617690 7.298939 38 H 6.771838 10.729845 12.762306 8.032227 8.812251 39 H 7.120623 9.730685 9.903454 5.851712 7.481974 40 H 4.918029 7.347176 8.085992 3.675536 5.629719 41 H 6.583254 4.511924 2.586328 2.261893 3.715158 42 H 8.832772 4.506222 2.588272 5.988721 6.018592 43 H 7.288764 2.556385 4.508353 5.760335 5.363477 44 H 4.097127 2.295553 6.134616 3.359190 2.079397 45 H 3.530532 3.835709 6.740345 2.707857 2.047266 46 H 4.207395 4.673338 5.547132 2.579953 5.133467 47 H 3.480949 4.402053 6.595009 3.917284 5.940507 48 H 4.618732 3.530180 4.882202 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473417 6.435954 0.000000 9 N 9.216391 11.328349 7.629034 0.000000 10 C 1.319504 1.359532 5.760536 10.020653 0.000000 11 C 2.201843 1.320244 5.657544 11.368068 2.088465 12 C 2.434378 3.602291 3.347275 10.005234 3.473905 13 C 3.282048 4.362155 2.970694 10.018702 4.255712 14 C 4.613882 5.856260 2.477868 10.049938 5.710587 15 C 5.707380 6.851358 3.165289 10.352132 6.720544 16 C 4.743014 6.424457 1.301486 8.885932 6.002169 17 C 6.090694 8.070411 2.308050 7.753285 7.407926 18 C 5.294595 7.395844 1.381209 6.860332 6.601793 19 C 8.289422 10.453502 6.488480 1.157837 9.175780 20 C 5.682139 7.908236 2.466498 5.386131 6.914771 21 C 6.598047 8.843882 3.731613 4.830843 7.795089 22 C 7.319649 9.573945 4.876957 3.508105 8.414734 23 C 7.231902 9.452597 5.082731 2.596118 8.233724 24 C 6.405710 8.581817 4.250848 3.508976 7.402412 25 C 5.575035 7.767136 2.869440 4.832544 6.698359 26 C 3.972944 4.258240 4.435559 11.375898 4.570073 27 C 4.316524 4.308019 5.219139 11.591234 4.643506 28 C 5.381825 4.839930 6.567646 12.920565 5.459675 29 C 6.074529 5.303198 7.225236 13.982813 6.140649 30 C 5.835852 5.258900 6.684632 13.812720 6.084582 31 C 4.852368 4.754646 5.348540 12.571412 5.347481 32 H 2.099455 2.151859 6.391938 9.753965 1.080675 33 H 3.230116 2.150396 6.131981 12.297784 3.149647 34 H 3.202227 4.960383 1.985890 8.184143 4.322185 35 H 5.108401 6.104106 3.321248 10.944201 6.143618 36 H 6.966867 8.969688 3.350733 7.705713 8.273183 37 H 6.967411 9.163725 4.068525 5.637039 8.189679 38 H 8.153263 10.391094 5.836386 3.486782 9.220617 39 H 6.658692 8.728009 4.893581 3.488468 7.533890 40 H 5.153510 7.237522 2.520651 5.648570 6.247114 41 H 4.114021 4.384569 4.988234 10.816154 4.448959 42 H 7.011327 6.010298 8.300428 14.993483 6.949086 43 H 6.632554 5.939066 7.431594 14.704125 6.858806 44 H 3.263230 3.972659 4.035484 10.906196 4.128665 45 H 2.518329 4.195766 2.731531 9.136612 3.753640 46 H 5.580339 6.866367 2.969378 9.614865 6.580053 47 H 6.621920 7.852562 3.465358 10.532040 7.697608 48 H 6.029989 6.830429 4.170221 11.310433 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755473 2.547806 1.560030 0.000000 15 C 5.826344 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956697 2.519007 1.506616 2.483365 17 C 7.215646 4.762447 4.811311 3.914166 4.678141 18 C 6.677823 4.354934 4.269541 3.669999 4.344970 19 C 10.407865 8.932813 8.938988 8.923505 9.256200 20 C 7.403217 5.333024 5.288322 4.936962 5.476377 21 C 8.391749 6.365250 6.524824 6.143530 6.766203 22 C 9.277781 7.445267 7.594950 7.343104 7.880554 23 C 9.278746 7.635900 7.630113 7.537703 7.919533 24 C 8.396161 6.804043 6.609792 6.600685 6.860330 25 C 7.412542 5.606933 5.352695 5.237721 5.549613 26 C 3.204911 2.506327 1.524001 2.531156 3.007153 27 C 3.587842 3.567804 2.536758 3.624011 3.676447 28 C 4.217581 4.697861 3.806900 4.769329 4.685508 29 C 4.521861 5.053484 4.347885 5.121482 5.139291 30 C 4.218854 4.367511 3.843107 4.414574 4.681707 31 C 3.563530 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181408 6.616777 7.566025 33 H 1.081521 2.857832 3.534890 4.811593 5.839035 34 H 4.335949 2.641027 1.931134 2.514722 3.078176 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138743 5.719285 5.869331 4.950119 5.679196 37 H 8.627265 6.511655 6.807048 6.303958 7.043403 38 H 10.116554 8.304747 8.554910 8.274615 8.861845 39 H 8.650877 7.269050 6.959446 7.081230 7.203126 40 H 6.859327 5.126782 4.640960 4.613301 4.772139 41 H 3.896881 3.818955 2.739077 3.875386 3.820018 42 H 5.345477 6.098430 5.430804 6.173393 6.108625 43 H 4.874335 5.044107 4.688132 5.085063 5.398924 44 H 2.738730 1.091277 2.188683 2.812190 4.235756 45 H 3.312568 1.091479 2.178692 2.764584 4.187955 46 H 5.997283 4.197187 2.769111 2.164535 1.091942 47 H 6.785934 4.711035 3.502245 2.169954 1.092060 48 H 5.787801 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236532 5.759900 10.323070 6.779285 27 C 4.887445 7.253959 6.587898 10.602159 7.421271 28 C 6.137511 8.538922 7.937883 11.949951 8.802695 29 C 6.574839 8.974088 8.561759 12.972707 9.575967 30 C 5.854060 8.178068 7.946995 12.753230 9.093313 31 C 4.505957 6.812646 6.585397 11.492646 7.752479 32 H 6.796833 8.031590 7.134213 9.002394 7.239967 33 H 5.689146 7.595959 7.198526 11.306316 8.075352 34 H 2.495764 4.251784 3.235776 7.130276 3.835118 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735481 2.724586 4.588733 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405708 40 H 3.775726 4.026674 2.685353 4.598118 2.150419 41 H 4.926012 7.182855 6.340639 9.870754 6.988757 42 H 7.640073 10.040858 9.639956 13.998111 10.649513 43 H 6.487424 8.717774 8.630203 13.626600 9.850526 44 H 3.344547 5.071138 4.942036 9.817050 6.063130 45 H 2.570085 3.922077 3.504009 8.052611 4.427763 46 H 2.756713 4.791868 4.175186 8.555637 5.069990 47 H 2.695436 4.495006 4.396459 9.427633 5.581923 48 H 3.437629 5.711866 5.399780 10.230794 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039260 9.088210 9.051436 7.958909 6.743584 27 C 8.741853 9.660653 9.427675 8.221716 7.128741 28 C 10.123727 11.046642 10.796259 9.572102 8.499429 29 C 10.855944 11.877906 11.756394 10.590672 9.437930 30 C 10.305147 11.424349 11.464034 10.394463 9.156287 31 C 8.941871 10.082101 10.177188 9.156393 7.889058 32 H 8.037837 8.492115 8.202388 7.416456 6.900931 33 H 9.087113 10.060644 10.124570 9.229552 8.163895 34 H 5.159273 6.045108 5.876338 4.760275 3.578630 35 H 6.797742 8.069429 8.394877 7.546078 6.169954 36 H 2.925084 4.245388 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134847 8.768144 7.507086 6.515315 42 H 11.935331 12.947746 12.800227 11.615194 10.482599 43 H 11.012031 12.183270 12.308777 11.288460 10.018306 44 H 7.008964 8.169717 8.489836 7.733253 6.498577 45 H 5.362457 6.454197 6.740746 6.028592 4.845915 46 H 6.426899 7.412570 7.281956 6.126553 4.895075 47 H 6.781605 7.935101 8.076607 7.110915 5.798662 48 H 7.826552 8.927474 8.917202 7.806493 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538768 5.469496 6.254190 7.026262 7.080656 33 H 3.040250 3.527242 3.895270 3.877544 3.430220 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287527 8.327886 9.606346 10.008032 9.165498 37 H 8.326414 9.167690 10.531436 11.147425 10.472943 38 H 10.061829 10.679240 12.065382 12.865163 12.364985 39 H 8.196442 8.277205 9.579720 10.692826 10.636786 40 H 5.934643 6.204073 7.555335 8.545903 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348270 3.695834 4.802788 5.519157 5.292181 47 H 4.008166 4.731921 5.658270 5.991889 5.437159 48 H 2.668163 3.178416 3.940005 4.283139 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974545 4.164679 0.000000 34 H 4.434888 4.950608 4.913418 0.000000 35 H 2.795593 7.125433 4.725422 3.519428 0.000000 36 H 7.804270 8.852297 8.521410 5.292206 5.201299 37 H 9.091306 8.502429 9.252813 5.688008 6.804477 38 H 11.009242 9.259708 10.901123 7.068909 8.938568 39 H 9.471142 7.452694 9.514687 5.040320 8.089232 40 H 7.146278 6.508832 7.576477 2.788291 5.628603 41 H 3.371775 5.127286 4.112844 3.184806 4.515874 42 H 3.388295 7.785694 4.639508 6.936892 6.027646 43 H 2.134419 7.874721 3.947429 6.557148 4.532980 44 H 2.797409 5.164552 2.698694 3.628769 2.582696 45 H 4.098317 4.601371 3.800512 2.523084 3.094025 46 H 4.289815 7.314882 6.172582 2.630109 3.062831 47 H 4.443120 8.542945 6.760329 3.901384 2.515377 48 H 3.113498 7.776573 5.645926 3.730011 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869266 10.176439 7.457811 5.543107 42 H 11.070240 12.230521 13.939302 11.678450 9.571280 43 H 9.653211 11.094003 13.090603 11.585130 9.263801 44 H 5.957521 7.007651 8.972104 8.262035 6.071100 45 H 4.828190 5.471307 7.275488 6.600944 4.537715 46 H 5.804938 6.862508 8.440001 6.354699 4.010018 47 H 5.388609 6.970185 8.868775 7.527591 5.132639 48 H 6.710721 8.106135 9.919338 8.072240 5.681527 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962647 4.503873 0.000000 45 H 4.552245 7.168349 6.065371 1.778310 0.000000 46 H 3.524315 6.482463 6.128961 4.755613 4.375893 47 H 4.896999 6.912705 6.021865 4.917780 4.847729 48 H 3.518096 5.185987 4.624884 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118324893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3268 2984. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000003180 -0.000001430 2 9 -0.000001019 -0.000001397 -0.000000322 3 9 0.000001264 0.000003273 0.000001044 4 8 0.000000536 0.000000877 0.000000355 5 7 -0.000002153 0.000000985 0.000000882 6 7 -0.000002271 0.000001471 0.000001553 7 7 -0.000003276 0.000002430 0.000001987 8 7 0.000000566 -0.000001055 -0.000000645 9 7 0.000001287 0.000001173 0.000000192 10 6 -0.000002799 0.000002418 0.000001868 11 6 -0.000002701 0.000001241 0.000001364 12 6 -0.000001491 -0.000000276 0.000000388 13 6 -0.000000188 0.000000011 0.000000073 14 6 0.000000655 -0.000001091 -0.000000702 15 6 0.000001989 -0.000000940 -0.000001028 16 6 0.000000512 -0.000001745 -0.000000844 17 6 0.000000151 -0.000002960 -0.000001294 18 6 0.000000547 -0.000001670 -0.000000893 19 6 0.000001069 0.000000732 -0.000000054 20 6 0.000000550 -0.000001039 -0.000000704 21 6 0.000000100 -0.000001689 -0.000000797 22 6 0.000000098 -0.000001017 -0.000000491 23 6 0.000001008 0.000000066 -0.000000234 24 6 0.000001413 0.000000746 -0.000000281 25 6 0.000001257 0.000000150 -0.000000316 26 6 0.000000136 0.000000549 0.000000140 27 6 0.000000611 0.000001706 0.000000547 28 6 0.000000669 0.000002110 0.000000733 29 6 0.000000203 0.000001407 0.000000550 30 6 -0.000000375 0.000000217 0.000000173 31 6 -0.000000437 -0.000000260 0.000000057 32 1 -0.000003068 0.000003177 0.000002366 33 1 -0.000002694 0.000000921 0.000001285 34 1 0.000000562 0.000000669 0.000000082 35 1 0.000000177 -0.000001913 -0.000000860 36 1 -0.000000079 -0.000003668 -0.000001569 37 1 -0.000000409 -0.000002617 -0.000000980 38 1 -0.000000118 -0.000001563 -0.000000627 39 1 0.000001957 0.000001632 0.000000126 40 1 0.000001657 0.000000571 -0.000000210 41 1 0.000000986 0.000002291 0.000000691 42 1 0.000000279 0.000001778 0.000000689 43 1 -0.000000794 -0.000000390 0.000000067 44 1 -0.000001981 -0.000001012 0.000000210 45 1 -0.000001666 -0.000000618 0.000000208 46 1 0.000002514 -0.000000168 -0.000000850 47 1 0.000002568 -0.000001715 -0.000001547 48 1 0.000002199 -0.000000613 -0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000041 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 1.09D-11 DEPred=-2.19D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 1.62D-05 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00154 0.00169 0.00291 0.00342 0.00666 Eigenvalues --- 0.00972 0.01006 0.01229 0.01351 0.01628 Eigenvalues --- 0.01707 0.01796 0.01872 0.02090 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02202 Eigenvalues --- 0.02209 0.02212 0.02220 0.02225 0.02234 Eigenvalues --- 0.02244 0.02264 0.02269 0.02291 0.02384 Eigenvalues --- 0.02398 0.02488 0.02875 0.03693 0.04517 Eigenvalues --- 0.04810 0.05082 0.05274 0.05434 0.05561 Eigenvalues --- 0.05662 0.05946 0.06652 0.06880 0.07261 Eigenvalues --- 0.07564 0.08440 0.08645 0.09491 0.12736 Eigenvalues --- 0.15468 0.15794 0.15837 0.15975 0.15978 Eigenvalues --- 0.15997 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16010 0.16039 0.16291 0.17068 0.17436 Eigenvalues --- 0.18839 0.19819 0.20501 0.22015 0.22211 Eigenvalues --- 0.22607 0.22886 0.23326 0.23549 0.24003 Eigenvalues --- 0.24291 0.24639 0.24862 0.24885 0.24968 Eigenvalues --- 0.25029 0.25189 0.25809 0.25946 0.26545 Eigenvalues --- 0.28169 0.29386 0.29624 0.30611 0.31306 Eigenvalues --- 0.33154 0.33688 0.34036 0.34541 0.34619 Eigenvalues --- 0.34686 0.34726 0.34961 0.35339 0.35409 Eigenvalues --- 0.35492 0.35530 0.35543 0.35583 0.35614 Eigenvalues --- 0.35685 0.35792 0.36085 0.36235 0.37390 Eigenvalues --- 0.38969 0.39038 0.40078 0.42331 0.42543 Eigenvalues --- 0.43091 0.43744 0.45812 0.46130 0.46515 Eigenvalues --- 0.46729 0.46970 0.47375 0.47407 0.47727 Eigenvalues --- 0.48071 0.49692 0.50138 0.51577 0.52711 Eigenvalues --- 0.53096 0.53930 0.54148 0.56174 0.60101 Eigenvalues --- 0.65475 0.67726 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.96840244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53616034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94486 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 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2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.600776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944595 6.662045 2 9 0 -2.015811 10.801286 2.890768 3 9 0 2.345730 9.537554 -0.061197 4 8 0 1.107299 8.410633 4.436698 5 7 0 1.135664 11.166833 5.059068 6 7 0 2.179998 10.896487 5.867504 7 7 0 2.709511 12.546046 4.417472 8 7 0 -0.482224 7.355807 6.490064 9 7 0 3.711471 4.228869 12.043204 10 6 0 3.096606 11.747723 5.447601 11 6 0 1.470295 12.146249 4.199413 12 6 0 -0.086472 10.391530 5.136528 13 6 0 -0.045275 9.172140 4.180292 14 6 0 -1.329646 8.305983 4.364300 15 6 0 -1.301549 7.077279 3.445366 16 6 0 -1.462145 7.859062 5.796989 17 6 0 -2.194859 7.254592 8.033997 18 6 0 -0.875717 7.013213 7.768943 19 6 0 2.937666 4.701856 11.323415 20 6 0 0.107757 6.425905 8.697057 21 6 0 -0.142640 6.375290 10.074510 22 6 0 0.779764 5.807925 10.939357 23 6 0 1.975782 5.288818 10.429597 24 6 0 2.242307 5.341856 9.057281 25 6 0 1.310356 5.908299 8.200334 26 6 0 0.058539 9.665424 2.742074 27 6 0 1.172710 9.356780 1.962736 28 6 0 1.261822 9.847905 0.669264 29 6 0 0.281011 10.645945 0.102850 30 6 0 -0.835398 10.960047 0.871431 31 6 0 -0.924261 10.467950 2.162701 32 1 0 4.075246 11.798971 5.903119 33 1 0 0.787153 12.529923 3.453894 34 1 0 0.980994 7.981527 5.302117 35 1 0 -2.195652 8.925374 4.117025 36 1 0 -2.751487 7.049384 8.936279 37 1 0 -1.056528 6.797015 10.478914 38 1 0 0.584895 5.771829 12.005112 39 1 0 3.171425 4.938596 8.670659 40 1 0 1.506014 5.947074 7.135039 41 1 0 1.964450 8.741298 2.369789 42 1 0 0.393633 11.009086 -0.911525 43 1 0 -1.635857 11.580342 0.485812 44 1 0 -0.933735 11.037870 4.901421 45 1 0 -0.172731 10.050802 6.169868 46 1 0 -0.412663 6.478415 3.654123 47 1 0 -2.188558 6.461746 3.609476 48 1 0 -1.281120 7.383880 2.397177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825000 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662376 4.225983 4.799450 0.000000 5 N 5.454582 3.842778 5.507806 2.825737 0.000000 6 N 5.983037 5.145370 6.084707 3.062248 1.348069 7 N 7.641356 5.263429 5.407573 4.434985 2.188806 8 N 2.555611 5.213267 7.461660 2.802776 4.380551 9 N 9.344185 12.639838 13.287735 9.062439 10.175868 10 C 7.256657 5.793958 5.982935 4.014403 2.081751 11 C 6.585872 3.959092 5.071929 3.760704 1.345452 12 C 4.073065 2.988928 5.801830 2.416362 1.449383 13 C 4.022417 2.863565 4.882690 1.405013 2.479045 14 C 2.842271 2.978029 5.883041 2.440265 3.839911 15 C 3.722917 3.832229 5.625974 2.926281 5.026778 16 C 1.734530 4.172451 7.185790 2.959166 4.270186 17 C 1.717148 6.250112 9.558296 5.018091 5.937021 18 C 2.539683 6.280598 8.835220 4.121771 5.351788 19 C 8.189208 11.526036 12.383204 8.033190 9.180696 20 C 3.984726 7.574067 9.560225 4.805090 6.063658 21 C 4.697106 8.643168 10.905248 6.122899 7.053198 22 C 6.072069 9.875661 11.720689 7.011843 7.963815 23 C 6.755773 10.156480 11.324548 6.812844 8.006213 24 C 6.293488 9.271614 10.037989 5.661751 7.151275 25 C 4.977501 7.949604 9.082751 4.524142 6.127826 26 C 5.240029 2.369646 3.620210 2.355025 2.963594 27 C 6.417394 3.621397 2.346264 2.649521 3.586773 28 C 7.575370 4.072701 1.343409 4.035243 4.585398 29 C 7.800306 3.615524 2.349150 4.945867 5.056269 30 C 6.866688 2.344419 3.607334 4.794237 4.632942 31 C 5.546927 1.353764 4.062536 3.678430 3.622247 32 H 8.060454 6.868086 6.608956 4.737081 3.123005 33 H 6.736623 3.340944 4.872300 4.246993 2.134493 34 H 4.172156 4.769328 5.748814 0.974185 3.198308 35 H 2.833386 2.248354 6.201326 3.358069 4.124227 36 H 2.453229 7.153054 10.636126 6.081895 6.862659 37 H 4.418208 8.633329 11.409638 6.617725 7.299023 38 H 6.771836 10.729882 12.762329 8.032253 8.812317 39 H 7.120627 9.730658 9.903409 5.851675 7.481902 40 H 4.918035 7.347140 8.085944 3.675479 5.629627 41 H 6.583255 4.511924 2.586328 2.261892 3.715149 42 H 8.832776 4.506222 2.588272 5.988720 6.018595 43 H 7.288770 2.556386 4.508353 5.760335 5.363487 44 H 4.097144 2.295557 6.134608 3.359190 2.079398 45 H 3.530535 3.835709 6.740344 2.707860 2.047266 46 H 4.207394 4.673330 5.547131 2.579957 5.133465 47 H 3.480945 4.402044 6.595013 3.917285 5.940506 48 H 4.618729 3.530166 4.882208 3.304302 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473413 6.435945 0.000000 9 N 9.216388 11.328334 7.629035 0.000000 10 C 1.319504 1.359532 5.760527 10.020639 0.000000 11 C 2.201843 1.320244 5.657539 11.368062 2.088465 12 C 2.434378 3.602291 3.347282 10.005245 3.473905 13 C 3.282057 4.362149 2.970696 10.018705 4.255716 14 C 4.613885 5.856258 2.477869 10.049940 5.710588 15 C 5.707388 6.851351 3.165290 10.352131 6.720548 16 C 4.743008 6.424453 1.301486 8.885933 6.002163 17 C 6.090687 8.070415 2.308049 7.753288 7.407920 18 C 5.294590 7.395841 1.381209 6.860333 6.601785 19 C 8.289419 10.453488 6.488480 1.157837 9.175766 20 C 5.682135 7.908230 2.466498 5.386132 6.914762 21 C 6.598088 8.843928 3.731619 4.830843 7.795129 22 C 7.319686 9.573984 4.876962 3.508105 8.414769 23 C 7.231898 9.452585 5.082732 2.596119 8.233711 24 C 6.405661 8.581752 4.250843 3.508977 7.402348 25 C 5.574979 7.767069 2.869433 4.832545 6.698291 26 C 3.972961 4.258239 4.435559 11.375898 4.570087 27 C 4.316543 4.308005 5.219138 11.591230 4.643519 28 C 5.381847 4.839921 6.567645 12.920560 5.459693 29 C 6.074550 5.303203 7.225236 13.982810 6.140672 30 C 5.835872 5.258915 6.684633 13.812722 6.084605 31 C 4.852384 4.754659 5.348542 12.571415 5.347500 32 H 2.099455 2.151859 6.391928 9.753944 1.080675 33 H 3.230116 2.150396 6.131976 12.297780 3.149648 34 H 3.202229 4.960364 1.985888 8.184143 4.322177 35 H 5.108403 6.104110 3.321248 10.944203 6.143621 36 H 6.966858 8.969693 3.350733 7.705719 8.273176 37 H 6.967486 9.163814 4.068537 5.637037 8.189758 38 H 8.153324 10.391164 5.836393 3.486782 9.220681 39 H 6.658609 8.727902 4.893573 3.488470 7.533785 40 H 5.153406 7.237404 2.520637 5.648570 6.246996 41 H 4.114038 4.384545 4.988233 10.816147 4.448965 42 H 7.011350 6.010304 8.300428 14.993479 6.949111 43 H 6.632573 5.939088 7.431596 14.704129 6.858832 44 H 3.263226 3.972663 4.035497 10.906214 4.128663 45 H 2.518321 4.195766 2.731540 9.136630 3.753635 46 H 5.580351 6.866355 2.969380 9.614864 6.580056 47 H 6.621925 7.852557 3.465358 10.532039 7.697611 48 H 6.030002 6.830424 4.170222 11.310433 6.892946 11 12 13 14 15 11 C 0.000000 12 C 2.526014 0.000000 13 C 3.338060 1.550161 0.000000 14 C 4.755470 2.547808 1.560030 0.000000 15 C 5.826334 3.914167 2.550840 1.534582 0.000000 16 C 5.434282 2.956701 2.519007 1.506616 2.483365 17 C 7.215657 4.762458 4.811314 3.914166 4.678138 18 C 6.677827 4.354945 4.269545 3.670000 4.344969 19 C 10.407861 8.932825 8.938992 8.923506 9.256199 20 C 7.403218 5.333036 5.288325 4.936963 5.476376 21 C 8.391799 6.365297 6.524848 6.143538 6.766196 22 C 9.277824 7.445309 7.594971 7.343111 7.880547 23 C 9.278743 7.635912 7.630116 7.537704 7.919532 24 C 8.396109 6.804023 6.609775 6.600679 6.860335 25 C 7.412487 5.606906 5.352675 5.237715 5.549620 26 C 3.204899 2.506326 1.524001 2.531157 3.007151 27 C 3.587815 3.567802 2.536758 3.624013 3.676449 28 C 4.217558 4.697859 3.806899 4.769331 4.685508 29 C 4.521851 5.053483 4.347884 5.121483 5.139289 30 C 4.218857 4.367511 3.843107 4.414574 4.681701 31 C 3.563535 3.090530 2.553902 3.112149 3.644753 32 H 3.131930 4.459647 5.181416 6.616780 7.566033 33 H 1.081521 2.857832 3.534870 4.811585 5.839014 34 H 4.335929 2.641027 1.931134 2.514722 3.078180 35 H 4.880573 2.763628 2.165413 1.093049 2.160093 36 H 8.138757 5.719296 5.869333 4.950117 5.679191 37 H 8.627356 6.511730 6.807090 6.303973 7.043392 38 H 10.116625 8.304807 8.554942 8.274625 8.861835 39 H 8.650789 7.269008 6.959415 7.081220 7.203135 40 H 6.859224 5.126720 4.640914 4.613287 4.772155 41 H 3.896845 3.818952 2.739077 3.875389 3.820023 42 H 5.345468 6.098429 5.430803 6.173394 6.108622 43 H 4.874348 5.044109 4.688132 5.085063 5.398917 44 H 2.738737 1.091277 2.188683 2.812196 4.235760 45 H 3.312571 1.091479 2.178693 2.764583 4.187957 46 H 5.997267 4.197190 2.769112 2.164536 1.091942 47 H 6.785926 4.711036 3.502246 2.169954 1.092061 48 H 5.787788 4.239952 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715916 3.024644 2.501996 3.721347 1.400941 22 C 5.973045 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195905 4.264231 1.438281 2.790015 24 C 5.539747 4.939040 3.765013 2.455298 2.420998 25 C 4.155515 3.758551 2.487137 3.722536 1.400320 26 C 3.861078 6.236534 5.759902 10.323070 6.779287 27 C 4.887445 7.253960 6.587898 10.602155 7.421269 28 C 6.137512 8.538923 7.937884 11.949946 8.802693 29 C 6.574840 8.974090 8.561760 12.972705 9.575967 30 C 5.854061 8.178073 7.946999 12.753232 9.093316 31 C 4.505958 6.812650 6.585401 11.492649 7.752483 32 H 6.796826 8.031578 7.134200 9.002374 7.239951 33 H 5.689146 7.595977 7.198533 11.306312 8.075356 34 H 2.495761 4.251781 3.235775 7.130275 3.835116 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489000 1.079841 2.209636 6.601194 2.936192 37 H 4.817976 2.735470 2.724587 4.588732 2.160623 38 H 6.862049 5.069061 4.649683 2.673029 3.405687 39 H 6.185231 5.879302 4.636431 2.673537 3.405709 40 H 3.775718 4.026685 2.685355 4.598117 2.150419 41 H 4.926011 7.182854 6.340638 9.870747 6.988753 42 H 7.640073 10.040861 9.639958 13.998108 10.649513 43 H 6.487426 8.717780 8.630208 13.626604 9.850531 44 H 3.344559 5.071159 4.942056 9.817068 6.063149 45 H 2.570088 3.922088 3.504024 8.052630 4.427780 46 H 2.756714 4.791865 4.175185 8.555636 5.069988 47 H 2.695436 4.495000 4.396456 9.427631 5.581919 48 H 3.437628 5.711863 5.399780 10.230793 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039283 9.088229 9.051437 7.958889 6.743562 27 C 8.741871 9.660668 9.427671 8.221692 7.128716 28 C 10.123745 11.046657 10.796255 9.572077 8.499404 29 C 10.855965 11.877923 11.756393 10.590650 9.437906 30 C 10.305172 11.424370 11.464036 10.394445 9.156267 31 C 8.941896 10.082123 10.177192 9.156376 7.889039 32 H 8.037871 8.492145 8.202368 7.416383 6.900857 33 H 9.087166 10.060689 10.124569 9.229504 8.163844 34 H 5.159291 6.045123 5.876337 4.760255 3.578605 35 H 6.797751 8.069436 8.394878 7.546072 6.169947 36 H 2.925074 4.245383 5.260862 5.279041 4.282786 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330698 9.134858 8.768138 7.507060 6.515287 42 H 11.935352 12.947764 12.800224 11.615171 10.482576 43 H 11.012057 12.183293 12.308781 11.288444 10.018288 44 H 7.009018 8.169766 8.489855 7.733240 6.498559 45 H 5.362511 6.454245 6.740765 6.028577 4.845893 46 H 6.426890 7.412562 7.281955 6.126561 4.895085 47 H 6.781586 7.935084 8.076604 7.110927 5.798678 48 H 7.826547 8.927470 8.917201 7.806496 6.524547 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538787 5.469518 6.254219 7.026294 7.080685 33 H 3.040217 3.527187 3.895215 3.877506 3.430204 34 H 3.200040 3.616565 5.002556 5.884002 5.639312 35 H 2.742178 4.021559 4.969129 5.020739 4.064980 36 H 7.287529 8.327887 9.606347 10.008034 9.165503 37 H 8.326454 9.167725 10.531472 11.147464 10.472987 38 H 10.061859 10.679266 12.065408 12.865193 12.365019 39 H 8.196407 8.277164 9.579678 10.692787 10.636751 40 H 5.934598 6.204024 7.555287 8.545859 8.357326 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744265 3.987361 4.914024 4.965430 4.031940 45 H 3.457133 4.471224 5.688212 6.113001 5.416575 46 H 3.348267 3.695833 4.802786 5.519151 5.292174 47 H 4.008165 4.731923 5.658272 5.991887 5.437154 48 H 2.668161 3.178420 3.940007 4.283136 3.913507 31 32 33 34 35 31 C 0.000000 32 H 6.384153 0.000000 33 H 2.974534 4.164679 0.000000 34 H 4.434888 4.950604 4.913392 0.000000 35 H 2.795596 7.125437 4.725425 3.519427 0.000000 36 H 7.804274 8.852283 8.521433 5.292205 5.201297 37 H 9.091350 8.502503 9.252908 5.688039 6.804494 38 H 11.009276 9.259768 10.901196 7.068932 8.938580 39 H 9.471110 7.452578 9.514602 5.040287 8.089221 40 H 7.146237 6.508708 7.576378 2.788234 5.628589 41 H 3.371775 5.127303 4.112785 3.184805 4.515879 42 H 3.388295 7.785729 4.639471 6.936892 6.027650 43 H 2.134419 7.874752 3.947429 6.557148 4.532983 44 H 2.797406 5.164549 2.698706 3.628771 2.582702 45 H 4.098316 4.601365 3.800517 2.523088 3.094020 46 H 4.289809 7.314891 6.172553 2.630116 3.062831 47 H 4.443115 8.542950 6.760313 3.901387 2.515376 48 H 3.113489 7.776588 5.645898 3.730016 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305710 0.000000 38 H 4.709706 2.464662 0.000000 39 H 6.293399 4.959747 4.301510 0.000000 40 H 4.752459 4.297734 4.959514 2.479667 0.000000 41 H 8.259625 8.869298 10.176461 7.457767 5.543055 42 H 11.070242 12.230561 13.939332 11.678410 9.571237 43 H 9.653217 11.094049 13.090640 11.585098 9.263763 44 H 5.957542 7.007735 8.972171 8.262000 6.071049 45 H 4.828200 5.471390 7.275554 6.600909 4.537657 46 H 5.804935 6.862495 8.439988 6.354712 4.010040 47 H 5.388602 6.970155 8.868750 7.527614 5.132674 48 H 6.710717 8.106129 9.919332 8.072246 5.681538 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529370 0.000000 44 H 4.481393 5.962640 4.503871 0.000000 45 H 4.552246 7.168347 6.065371 1.778310 0.000000 46 H 3.524318 6.482457 6.128953 4.755617 4.375899 47 H 4.897004 6.912703 6.021859 4.917785 4.847730 48 H 3.518104 5.185984 4.624873 4.443372 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119080533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000045 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2821 1530. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000152 -0.000003356 -0.000001344 2 9 -0.000001001 -0.000001318 -0.000000223 3 9 0.000001242 0.000003262 0.000001055 4 8 0.000000677 0.000000816 0.000000490 5 7 -0.000002552 0.000000787 0.000001367 6 7 -0.000002130 0.000001566 0.000001533 7 7 -0.000003093 0.000002636 0.000002534 8 7 0.000000806 -0.000000979 -0.000000809 9 7 0.000001158 0.000001233 0.000000068 10 6 -0.000002786 0.000002354 0.000001318 11 6 -0.000002687 0.000001048 0.000001292 12 6 -0.000001084 -0.000000326 0.000000108 13 6 -0.000000453 -0.000000229 0.000000318 14 6 0.000001096 -0.000000755 -0.000000693 15 6 0.000001812 -0.000000972 -0.000000972 16 6 0.000000284 -0.000001852 -0.000000693 17 6 -0.000000114 -0.000002904 -0.000001234 18 6 0.000000225 -0.000001554 -0.000001108 19 6 0.000001071 0.000000765 -0.000000072 20 6 0.000000500 -0.000001049 -0.000000444 21 6 0.000000101 -0.000001675 -0.000000590 22 6 0.000000328 -0.000001076 -0.000000682 23 6 0.000000973 0.000000058 -0.000000074 24 6 0.000001226 0.000000783 -0.000000193 25 6 0.000001681 -0.000000116 -0.000000420 26 6 -0.000000026 0.000000570 -0.000000073 27 6 0.000000759 0.000001532 0.000000616 28 6 0.000000622 0.000002192 0.000000575 29 6 0.000000227 0.000001495 0.000000506 30 6 -0.000000310 0.000000150 0.000000345 31 6 -0.000000536 -0.000000208 -0.000000277 32 1 -0.000003094 0.000003161 0.000002371 33 1 -0.000002782 0.000001157 0.000001181 34 1 0.000000500 0.000000665 -0.000000014 35 1 0.000000165 -0.000001857 -0.000000883 36 1 0.000000021 -0.000003674 -0.000001593 37 1 -0.000000415 -0.000002521 -0.000001012 38 1 -0.000000114 -0.000001515 -0.000000643 39 1 0.000001932 0.000001612 0.000000126 40 1 0.000001609 0.000000580 -0.000000289 41 1 0.000000968 0.000002298 0.000000718 42 1 0.000000300 0.000001761 0.000000718 43 1 -0.000000798 -0.000000412 0.000000118 44 1 -0.000002184 -0.000000984 0.000000158 45 1 -0.000001695 -0.000000641 0.000000215 46 1 0.000002587 -0.000000141 -0.000000830 47 1 0.000002594 -0.000001725 -0.000001552 48 1 0.000002239 -0.000000639 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000105 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 5.28D-11 DEPred=-1.60D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00153 0.00207 0.00293 0.00341 0.00689 Eigenvalues --- 0.00885 0.00994 0.01263 0.01314 0.01640 Eigenvalues --- 0.01729 0.01796 0.01875 0.02088 0.02100 Eigenvalues --- 0.02150 0.02158 0.02186 0.02190 0.02203 Eigenvalues --- 0.02209 0.02212 0.02220 0.02228 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02289 0.02394 Eigenvalues --- 0.02418 0.02489 0.02881 0.03670 0.04513 Eigenvalues --- 0.04785 0.05079 0.05273 0.05444 0.05573 Eigenvalues --- 0.05662 0.05940 0.06678 0.06854 0.07218 Eigenvalues --- 0.07537 0.08449 0.08613 0.09452 0.12709 Eigenvalues --- 0.15516 0.15648 0.15807 0.15974 0.15989 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16012 0.16037 0.16237 0.17034 0.17318 Eigenvalues --- 0.18934 0.19687 0.20586 0.22019 0.22259 Eigenvalues --- 0.22806 0.22965 0.23269 0.23571 0.24109 Eigenvalues --- 0.24377 0.24702 0.24824 0.24894 0.24954 Eigenvalues --- 0.25025 0.25171 0.25729 0.25946 0.26558 Eigenvalues --- 0.28074 0.29385 0.29599 0.30640 0.31484 Eigenvalues --- 0.33166 0.34019 0.34418 0.34562 0.34631 Eigenvalues --- 0.34687 0.34823 0.34976 0.35342 0.35408 Eigenvalues --- 0.35492 0.35531 0.35544 0.35586 0.35620 Eigenvalues --- 0.35663 0.35812 0.36088 0.36433 0.37261 Eigenvalues --- 0.38867 0.38904 0.40021 0.42215 0.42558 Eigenvalues --- 0.43119 0.43726 0.45816 0.46134 0.46554 Eigenvalues --- 0.46941 0.47046 0.47343 0.47371 0.47742 Eigenvalues --- 0.48076 0.49697 0.50176 0.51698 0.52498 Eigenvalues --- 0.53050 0.53869 0.54146 0.56107 0.60135 Eigenvalues --- 0.65331 0.68216 1.30171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.69788699D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32760 0.67240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 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1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24707 0.00000 -0.00000 0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A49 2.09074 0.00000 -0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 -0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 -0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 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-0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.103715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944598 6.662042 2 9 0 -2.015810 10.801281 2.890768 3 9 0 2.345739 9.537565 -0.061193 4 8 0 1.107304 8.410635 4.436699 5 7 0 1.135651 11.166839 5.059074 6 7 0 2.179995 10.896489 5.867497 7 7 0 2.709485 12.546070 4.417482 8 7 0 -0.482222 7.355798 6.490059 9 7 0 3.711463 4.228857 12.043204 10 6 0 3.096595 11.747734 5.447595 11 6 0 1.470270 12.146267 4.199427 12 6 0 -0.086477 10.391525 5.136531 13 6 0 -0.045272 9.172137 4.180292 14 6 0 -1.329640 8.305976 4.364295 15 6 0 -1.301535 7.077271 3.445363 16 6 0 -1.462142 7.859055 5.796984 17 6 0 -2.194855 7.254597 8.033996 18 6 0 -0.875715 7.013211 7.768940 19 6 0 2.937660 4.701847 11.323414 20 6 0 0.107758 6.425903 8.697055 21 6 0 -0.142618 6.375335 10.074513 22 6 0 0.779784 5.807968 10.939361 23 6 0 1.975779 5.288811 10.429597 24 6 0 2.242283 5.341803 9.057274 25 6 0 1.310334 5.908249 8.200326 26 6 0 0.058543 9.665424 2.742075 27 6 0 1.172716 9.356784 1.962737 28 6 0 1.261828 9.847912 0.669266 29 6 0 0.281016 10.645951 0.102853 30 6 0 -0.835395 10.960048 0.871433 31 6 0 -0.924258 10.467948 2.162701 32 1 0 4.075238 11.798983 5.903106 33 1 0 0.787119 12.529950 3.453920 34 1 0 0.980998 7.981524 5.302117 35 1 0 -2.195647 8.925363 4.117017 36 1 0 -2.751481 7.049394 8.936280 37 1 0 -1.056487 6.797100 10.478920 38 1 0 0.584932 5.771908 12.005121 39 1 0 3.171383 4.938505 8.670649 40 1 0 1.505976 5.946988 7.135027 41 1 0 1.964457 8.741304 2.369791 42 1 0 0.393639 11.009095 -0.911522 43 1 0 -1.635856 11.580342 0.485814 44 1 0 -0.933746 11.037858 4.901424 45 1 0 -0.172735 10.050794 6.169869 46 1 0 -0.412646 6.478411 3.654123 47 1 0 -2.188541 6.461734 3.609471 48 1 0 -1.281103 7.383870 2.397173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824993 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454569 3.842772 5.507811 2.825741 0.000000 6 N 5.983030 5.145363 6.084695 3.062240 1.348069 7 N 7.641342 5.263418 5.407583 4.434995 2.188806 8 N 2.555611 5.213267 7.461661 2.802778 4.380556 9 N 9.344183 12.639838 13.287739 9.062440 10.175877 10 C 7.256648 5.793948 5.982924 4.014401 2.081751 11 C 6.585855 3.959082 5.071948 3.760716 1.345452 12 C 4.073051 2.988926 5.801832 2.416362 1.449382 13 C 4.022412 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978030 5.883041 2.440265 3.839911 15 C 3.722924 3.832234 5.625975 2.926280 5.026780 16 C 1.734530 4.172450 7.185791 2.959167 4.270185 17 C 1.717148 6.250106 9.558296 5.018090 5.937009 18 C 2.539683 6.280594 8.835220 4.121770 5.351784 19 C 8.189206 11.526036 12.383208 8.033191 9.180704 20 C 3.984725 7.574064 9.560226 4.805090 6.063658 21 C 4.697106 8.643151 10.905236 6.122883 7.053164 22 C 6.072069 9.875646 11.720679 7.011830 7.963788 23 C 6.755771 10.156478 11.324551 6.812844 8.006219 24 C 6.293485 9.271627 10.038006 5.661768 7.151314 25 C 4.977499 7.949618 9.082770 4.524162 6.127867 26 C 5.240026 2.369646 3.620210 2.355026 2.963595 27 C 6.417392 3.621397 2.346265 2.649522 3.586778 28 C 7.575368 4.072701 1.343409 4.035244 4.585400 29 C 7.800303 3.615524 2.349150 4.945869 5.056269 30 C 6.866683 2.344419 3.607334 4.794238 4.632939 31 C 5.546922 1.353764 4.062536 3.678430 3.622244 32 H 8.060448 6.868075 6.608937 4.737075 3.123005 33 H 6.736604 3.340936 4.872339 4.247014 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198315 35 H 2.833386 2.248354 6.201324 3.358069 4.124225 36 H 2.453231 7.153048 10.636126 6.081893 6.862644 37 H 4.418210 8.633297 11.409613 6.617697 7.298960 38 H 6.771837 10.729860 12.762310 8.032232 8.812272 39 H 7.120624 9.730681 9.903440 5.851704 7.481967 40 H 4.918030 7.347168 8.085978 3.675523 5.629704 41 H 6.583254 4.511924 2.586328 2.261893 3.715155 42 H 8.832773 4.506222 2.588272 5.988721 6.018595 43 H 7.288764 2.556385 4.508353 5.760336 5.363482 44 H 4.097123 2.295555 6.134613 3.359190 2.079398 45 H 3.530520 3.835709 6.740345 2.707858 2.047266 46 H 4.207401 4.673334 5.547133 2.579954 5.133466 47 H 3.480957 4.402050 6.595014 3.917285 5.940507 48 H 4.618736 3.530174 4.882207 3.304301 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473419 6.435954 0.000000 9 N 9.216401 11.328355 7.629034 0.000000 10 C 1.319505 1.359532 5.760535 10.020660 0.000000 11 C 2.201843 1.320244 5.657545 11.368076 2.088465 12 C 2.434378 3.602291 3.347282 10.005247 3.473904 13 C 3.282051 4.362152 2.970697 10.018705 4.255712 14 C 4.613882 5.856258 2.477868 10.049938 5.710586 15 C 5.707382 6.851355 3.165285 10.352124 6.720544 16 C 4.743009 6.424454 1.301486 8.885932 6.002165 17 C 6.090682 8.070404 2.308050 7.753286 7.407914 18 C 5.294591 7.395841 1.381209 6.860332 6.601787 19 C 8.289431 10.453506 6.488479 1.157837 9.175785 20 C 5.682139 7.908235 2.466498 5.386131 6.914769 21 C 6.598056 8.843894 3.731615 4.830843 7.795097 22 C 7.319661 9.573958 4.876958 3.508105 8.414745 23 C 7.231909 9.452600 5.082731 2.596118 8.233726 24 C 6.405708 8.581807 4.250846 3.508976 7.402404 25 C 5.575028 7.767123 2.869437 4.832544 6.698346 26 C 3.972951 4.258240 4.435560 11.375899 4.570078 27 C 4.316532 4.308013 5.219139 11.591233 4.643510 28 C 5.381835 4.839926 6.567646 12.920563 5.459681 29 C 6.074538 5.303201 7.225237 13.982812 6.140658 30 C 5.835861 5.258908 6.684633 13.812723 6.084592 31 C 4.852375 4.754653 5.348542 12.571416 5.347489 32 H 2.099454 2.151859 6.391936 9.753970 1.080675 33 H 3.230116 2.150396 6.131983 12.297793 3.149647 34 H 3.202228 4.960375 1.985889 8.184143 4.322181 35 H 5.108401 6.104107 3.321249 10.944202 6.143618 36 H 6.966851 8.969678 3.350733 7.705715 8.273168 37 H 6.967426 9.163745 4.068529 5.637038 8.189694 38 H 8.153280 10.391114 5.836388 3.486783 9.220634 39 H 6.658685 8.727991 4.893578 3.488468 7.533875 40 H 5.153493 7.237497 2.520646 5.648570 6.247091 41 H 4.114027 4.384558 4.988234 10.816150 4.448959 42 H 7.011337 6.010302 8.300429 14.993482 6.949096 43 H 6.632563 5.939077 7.431596 14.704129 6.858818 44 H 3.263229 3.972661 4.035493 10.906213 4.128665 45 H 2.518326 4.195767 2.731539 9.136630 3.753639 46 H 5.580342 6.866361 2.969374 9.614856 6.580052 47 H 6.621921 7.852560 3.465352 10.532029 7.697608 48 H 6.029995 6.830429 4.170218 11.310426 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338066 1.550160 0.000000 14 C 4.755472 2.547806 1.560030 0.000000 15 C 5.826340 3.914167 2.550840 1.534582 0.000000 16 C 5.434281 2.956697 2.519007 1.506616 2.483365 17 C 7.215642 4.762445 4.811309 3.914166 4.678143 18 C 6.677824 4.354938 4.269542 3.669999 4.344968 19 C 10.407873 8.932826 8.938992 8.923504 9.256193 20 C 7.403220 5.333032 5.288324 4.936962 5.476373 21 C 8.391764 6.365266 6.524831 6.143532 6.766198 22 C 9.277797 7.445284 7.594957 7.343106 7.880548 23 C 9.278753 7.635911 7.630116 7.537702 7.919526 24 C 8.396155 6.804047 6.609790 6.600682 6.860324 25 C 7.412533 5.606933 5.352692 5.237718 5.549608 26 C 3.204907 2.506327 1.524001 2.531156 3.007153 27 C 3.587831 3.567804 2.536758 3.624012 3.676450 28 C 4.217572 4.697860 3.806900 4.769331 4.685510 29 C 4.521858 5.053484 4.347885 5.121483 5.139292 30 C 4.218857 4.367511 3.843107 4.414574 4.681705 31 C 3.563534 3.090531 2.553902 3.112150 3.644757 32 H 3.131930 4.459646 5.181410 6.616777 7.566026 33 H 1.081521 2.857832 3.534883 4.811591 5.839029 34 H 4.335942 2.641028 1.931134 2.514722 3.078176 35 H 4.880570 2.763628 2.165413 1.093049 2.160093 36 H 8.138739 5.719282 5.869329 4.950119 5.679198 37 H 8.627289 6.511677 6.807060 6.303963 7.043399 38 H 10.116577 8.304769 8.554920 8.274618 8.861839 39 H 8.650864 7.269050 6.959441 7.081225 7.203120 40 H 6.859306 5.126773 4.640950 4.613295 4.772136 41 H 3.896866 3.818954 2.739077 3.875388 3.820022 42 H 5.345474 6.098430 5.430804 6.173394 6.108625 43 H 4.874342 5.044108 4.688132 5.085063 5.398922 44 H 2.738734 1.091277 2.188683 2.812191 4.235757 45 H 3.312569 1.091479 2.178692 2.764582 4.187955 46 H 5.997276 4.197187 2.769111 2.164535 1.091942 47 H 6.785931 4.711035 3.502246 2.169954 1.092060 48 H 5.787798 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939036 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759900 10.323071 6.779286 27 C 4.887445 7.253958 6.587898 10.602157 7.421270 28 C 6.137512 8.538922 7.937883 11.949948 8.802694 29 C 6.574840 8.974088 8.561759 12.972707 9.575967 30 C 5.854061 8.178069 7.946997 12.753233 9.093315 31 C 4.505957 6.812646 6.585399 11.492650 7.752481 32 H 6.796828 8.031575 7.134204 9.002397 7.239961 33 H 5.689146 7.595960 7.198529 11.306324 8.075357 34 H 2.495762 4.251780 3.235774 7.130276 3.835116 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026678 2.685354 4.598117 2.150420 41 H 4.926012 7.182854 6.340638 9.870750 6.988754 42 H 7.640074 10.040859 9.639957 13.998110 10.649513 43 H 6.487425 8.717775 8.630204 13.626604 9.850529 44 H 3.344551 5.071140 4.942044 9.817066 6.063141 45 H 2.570084 3.922073 3.504014 8.052628 4.427774 46 H 2.756714 4.791870 4.175184 8.555628 5.069985 47 H 2.695436 4.495008 4.396456 9.427622 5.581916 48 H 3.437629 5.711867 5.399779 10.230787 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039267 9.088216 9.051438 7.958905 6.743579 27 C 8.741857 9.660656 9.427673 8.221709 7.128734 28 C 10.123731 11.046645 10.796257 9.572094 8.499421 29 C 10.855950 11.877911 11.756394 10.590666 9.437923 30 C 10.305156 11.424356 11.464036 10.394459 9.156283 31 C 8.941880 10.082110 10.177192 9.156390 7.889054 32 H 8.037842 8.492122 8.202388 7.416446 6.900917 33 H 9.087131 10.060662 10.124577 9.229547 8.163887 34 H 5.159276 6.045111 5.876338 4.760271 3.578624 35 H 6.797745 8.069432 8.394877 7.546076 6.169951 36 H 2.925080 4.245386 5.260858 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134847 8.768141 7.507078 6.515306 42 H 11.935337 12.947751 12.800226 11.615187 10.482592 43 H 11.012040 12.183279 12.308781 11.288457 10.018302 44 H 7.008984 8.169738 8.489851 7.733259 6.498580 45 H 5.362476 6.454217 6.740762 6.028600 4.845919 46 H 6.426893 7.412562 7.281948 6.126546 4.895070 47 H 6.781596 7.935090 8.076597 7.110907 5.798657 48 H 7.826548 8.927469 8.917196 7.806487 6.524538 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538775 5.469504 6.254201 7.026275 7.080668 33 H 3.040239 3.527222 3.895250 3.877531 3.430217 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021557 4.969126 5.020737 4.064978 36 H 7.287526 8.327885 9.606345 10.008032 9.165498 37 H 8.326425 9.167699 10.531445 11.147436 10.472957 38 H 10.061838 10.679246 12.065388 12.865172 12.364996 39 H 8.196434 8.277194 9.579708 10.692815 10.636777 40 H 5.934632 6.204059 7.555321 8.545891 8.357356 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987365 4.914029 4.965434 4.031942 45 H 3.457134 4.471224 5.688212 6.113002 5.416575 46 H 3.348269 3.695834 4.802788 5.519155 5.292178 47 H 4.008166 4.731924 5.658273 5.991891 5.437158 48 H 2.668164 3.178420 3.940009 4.283141 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384140 0.000000 33 H 2.974544 4.164679 0.000000 34 H 4.434888 4.950605 4.913409 0.000000 35 H 2.795594 7.125433 4.725424 3.519427 0.000000 36 H 7.804270 8.852277 8.521411 5.292203 5.201299 37 H 9.091320 8.502441 9.252841 5.688013 6.804484 38 H 11.009254 9.259721 10.901148 7.068913 8.938573 39 H 9.471135 7.452677 9.514673 5.040314 8.089228 40 H 7.146267 6.508807 7.576456 2.788279 5.628598 41 H 3.371775 5.127290 4.112821 3.184806 4.515877 42 H 3.388295 7.785708 4.639495 6.936893 6.027648 43 H 2.134419 7.874735 3.947432 6.557148 4.532981 44 H 2.797408 5.164552 2.698700 3.628771 2.582697 45 H 4.098317 4.601369 3.800515 2.523087 3.094021 46 H 4.289812 7.314883 6.172571 2.630110 3.062831 47 H 4.443119 8.542945 6.760325 3.901383 2.515377 48 H 3.113495 7.776579 5.645919 3.730013 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959515 2.479668 0.000000 41 H 8.259625 8.869273 10.176442 7.457798 5.543093 42 H 11.070240 12.230533 13.939310 11.678439 9.571268 43 H 9.653211 11.094018 13.090616 11.585123 9.263791 44 H 5.957522 7.007678 8.972130 8.262037 6.071094 45 H 4.828184 5.471331 7.275513 6.600949 4.537711 46 H 5.804942 6.862503 8.439993 6.354692 4.010014 47 H 5.388612 6.970175 8.868763 7.527585 5.132637 48 H 6.710723 8.106133 9.919333 8.072233 5.681523 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481396 5.962644 4.503872 0.000000 45 H 4.552246 7.168348 6.065371 1.778310 0.000000 46 H 3.524317 6.482461 6.128958 4.755614 4.375894 47 H 4.897003 6.912707 6.021864 4.917781 4.847728 48 H 3.518102 5.185989 4.624881 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118336730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000024 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2913 2777. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3206 2676. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000045 -0.000003247 -0.000001452 2 9 -0.000001024 -0.000001357 -0.000000299 3 9 0.000001292 0.000003259 0.000001005 4 8 0.000000476 0.000000911 0.000000288 5 7 -0.000001998 0.000000745 0.000001092 6 7 -0.000002491 0.000001647 0.000001142 7 7 -0.000002893 0.000002487 0.000001954 8 7 0.000000530 -0.000000903 -0.000000685 9 7 0.000001265 0.000001200 0.000000165 10 6 -0.000002802 0.000002381 0.000002059 11 6 -0.000003071 0.000001121 0.000001597 12 6 -0.000001414 -0.000000170 0.000000368 13 6 -0.000000175 0.000000085 -0.000000068 14 6 0.000000620 -0.000001150 -0.000000733 15 6 0.000002064 -0.000000878 -0.000001016 16 6 0.000000690 -0.000001771 -0.000000760 17 6 -0.000000006 -0.000002931 -0.000001250 18 6 0.000000579 -0.000001679 -0.000001087 19 6 0.000000845 0.000000862 -0.000000252 20 6 0.000000614 -0.000001109 -0.000000623 21 6 0.000000071 -0.000001699 -0.000000710 22 6 0.000000398 -0.000001201 -0.000000610 23 6 0.000001093 0.000000015 -0.000000118 24 6 0.000001421 0.000000743 0.000000076 25 6 0.000001276 0.000000148 -0.000000381 26 6 0.000000085 0.000000506 0.000000101 27 6 0.000000478 0.000001728 0.000000630 28 6 0.000000660 0.000002083 0.000000839 29 6 0.000000242 0.000001412 0.000000491 30 6 -0.000000421 0.000000237 0.000000231 31 6 -0.000000275 -0.000000382 0.000000162 32 1 -0.000003041 0.000003208 0.000002329 33 1 -0.000002744 0.000000968 0.000001208 34 1 0.000000552 0.000000610 0.000000090 35 1 0.000000173 -0.000001897 -0.000000868 36 1 -0.000000062 -0.000003678 -0.000001567 37 1 -0.000000459 -0.000002627 -0.000001014 38 1 -0.000000152 -0.000001585 -0.000000671 39 1 0.000001926 0.000001702 0.000000122 40 1 0.000001640 0.000000634 -0.000000228 41 1 0.000001000 0.000002283 0.000000663 42 1 0.000000274 0.000001784 0.000000673 43 1 -0.000000791 -0.000000376 0.000000049 44 1 -0.000002000 -0.000001003 0.000000196 45 1 -0.000001639 -0.000000611 0.000000179 46 1 0.000002498 -0.000000168 -0.000000845 47 1 0.000002543 -0.000001730 -0.000001543 48 1 0.000002201 -0.000000608 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000084 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -4.91D-11 DEPred=-4.10D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00174 0.00301 0.00338 0.00706 Eigenvalues --- 0.00933 0.01029 0.01265 0.01503 0.01631 Eigenvalues --- 0.01730 0.01795 0.01877 0.02093 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02206 Eigenvalues --- 0.02208 0.02212 0.02224 0.02233 0.02238 Eigenvalues --- 0.02253 0.02265 0.02272 0.02290 0.02394 Eigenvalues --- 0.02409 0.02489 0.02883 0.03751 0.04542 Eigenvalues --- 0.04827 0.05076 0.05339 0.05467 0.05590 Eigenvalues --- 0.05663 0.05980 0.06679 0.06888 0.07476 Eigenvalues --- 0.07905 0.08477 0.08669 0.09554 0.12722 Eigenvalues --- 0.15570 0.15849 0.15949 0.15981 0.15995 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16038 0.16107 0.16469 0.16993 0.17435 Eigenvalues --- 0.18884 0.20026 0.20983 0.22038 0.22277 Eigenvalues --- 0.22717 0.23006 0.23387 0.23628 0.24107 Eigenvalues --- 0.24465 0.24696 0.24878 0.24914 0.25001 Eigenvalues --- 0.25035 0.25296 0.25933 0.25992 0.26789 Eigenvalues --- 0.28350 0.29388 0.29631 0.30643 0.31958 Eigenvalues --- 0.33177 0.34048 0.34534 0.34608 0.34691 Eigenvalues --- 0.34722 0.34932 0.34985 0.35355 0.35419 Eigenvalues --- 0.35493 0.35536 0.35547 0.35589 0.35623 Eigenvalues --- 0.35698 0.35811 0.36102 0.36573 0.37947 Eigenvalues --- 0.39062 0.39188 0.39963 0.42282 0.42547 Eigenvalues --- 0.43126 0.43831 0.45815 0.46246 0.46581 Eigenvalues --- 0.46827 0.46992 0.47375 0.47504 0.47807 Eigenvalues --- 0.48104 0.49886 0.50366 0.52016 0.52714 Eigenvalues --- 0.53247 0.53971 0.54181 0.56231 0.60239 Eigenvalues --- 0.65803 0.69233 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.72263224D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45875 0.54125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.502389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.944563 6.662029 2 9 0 -2.015803 10.801297 2.890780 3 9 0 2.345723 9.537557 -0.061203 4 8 0 1.107298 8.410619 4.436690 5 7 0 1.135668 11.166821 5.059076 6 7 0 2.180013 10.896459 5.867492 7 7 0 2.709507 12.546049 4.417488 8 7 0 -0.482225 7.355803 6.490059 9 7 0 3.711476 4.228908 12.043218 10 6 0 3.096616 11.747703 5.447594 11 6 0 1.470288 12.146254 4.199436 12 6 0 -0.086466 10.391516 5.136534 13 6 0 -0.045274 9.172131 4.180290 14 6 0 -1.329647 8.305978 4.364294 15 6 0 -1.301556 7.077279 3.445354 16 6 0 -1.462148 7.859049 5.796980 17 6 0 -2.194867 7.254565 8.033983 18 6 0 -0.875721 7.013202 7.768935 19 6 0 2.937669 4.701887 11.323425 20 6 0 0.107755 6.425905 8.697054 21 6 0 -0.142634 6.375315 10.074509 22 6 0 0.779771 5.807959 10.939360 23 6 0 1.975784 5.288838 10.429603 24 6 0 2.242302 5.341852 9.057285 25 6 0 1.310350 5.908285 8.200333 26 6 0 0.058540 9.665424 2.742074 27 6 0 1.172708 9.356778 1.962731 28 6 0 1.261819 9.847911 0.669262 29 6 0 0.281011 10.645960 0.102856 30 6 0 -0.835395 10.960064 0.871442 31 6 0 -0.924257 10.467958 2.162708 32 1 0 4.075261 11.798942 5.903101 33 1 0 0.787136 12.529946 3.453935 34 1 0 0.980995 7.981512 5.302109 35 1 0 -2.195650 8.925374 4.117022 36 1 0 -2.751495 7.049348 8.936262 37 1 0 -1.056518 6.797053 10.478910 38 1 0 0.584908 5.771883 12.005117 39 1 0 3.171417 4.938581 8.670666 40 1 0 1.506003 5.947042 7.135037 41 1 0 1.964445 8.741289 2.369779 42 1 0 0.393633 11.009107 -0.911518 43 1 0 -1.635851 11.580366 0.485828 44 1 0 -0.933731 11.037856 4.901435 45 1 0 -0.172721 10.050780 6.169871 46 1 0 -0.412671 6.478411 3.654107 47 1 0 -2.188565 6.461747 3.609462 48 1 0 -1.281126 7.383885 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825007 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454597 3.842770 5.507812 2.825742 0.000000 6 N 5.983059 5.145362 6.084694 3.062240 1.348069 7 N 7.641371 5.263416 5.407591 4.434999 2.188806 8 N 2.555611 5.213262 7.461661 2.802775 4.380542 9 N 9.344183 12.639824 13.287741 9.062435 10.175838 10 C 7.256677 5.793946 5.982928 4.014404 2.081751 11 C 6.585883 3.959081 5.071955 3.760721 1.345452 12 C 4.073078 2.988925 5.801833 2.416362 1.449383 13 C 4.022423 2.863565 4.882691 1.405013 2.479047 14 C 2.842271 2.978031 5.883040 2.440265 3.839911 15 C 3.722908 3.832234 5.625972 2.926281 5.026780 16 C 1.734530 4.172452 7.185790 2.959167 4.270188 17 C 1.717148 6.250113 9.558298 5.018095 5.937027 18 C 2.539683 6.280593 8.835221 4.121771 5.351783 19 C 8.189206 11.526022 12.383209 8.033186 9.180668 20 C 3.984726 7.574059 9.560227 4.805089 6.063644 21 C 4.697106 8.643150 10.905245 6.122892 7.053167 22 C 6.072068 9.875642 11.720687 7.011836 7.963781 23 C 6.755772 10.156467 11.324553 6.812841 8.006188 24 C 6.293486 9.271612 10.038001 5.661755 7.151264 25 C 4.977501 7.949604 9.082763 4.524148 6.127823 26 C 5.240034 2.369646 3.620210 2.355026 2.963595 27 C 6.417396 3.621397 2.346265 2.649521 3.586778 28 C 7.575372 4.072701 1.343409 4.035244 4.585401 29 C 7.800308 3.615524 2.349150 4.945868 5.056268 30 C 6.866691 2.344419 3.607334 4.794238 4.632938 31 C 5.546932 1.353764 4.062536 3.678430 3.622243 32 H 8.060477 6.868074 6.608940 4.737077 3.123005 33 H 6.736629 3.340934 4.872348 4.247018 2.134493 34 H 4.172162 4.769328 5.748815 0.974185 3.198309 35 H 2.833388 2.248356 6.201324 3.358069 4.124225 36 H 2.453230 7.153056 10.636127 6.081899 6.862667 37 H 4.418208 8.633302 11.409627 6.617713 7.298983 38 H 6.771836 10.729857 12.762322 8.032242 8.812275 39 H 7.120626 9.730661 9.903428 5.851682 7.481900 40 H 4.918033 7.347151 8.085963 3.675494 5.629641 41 H 6.583256 4.511923 2.586328 2.261893 3.715157 42 H 8.832778 4.506222 2.588272 5.988721 6.018594 43 H 7.288773 2.556385 4.508353 5.760336 5.363481 44 H 4.097151 2.295555 6.134614 3.359190 2.079398 45 H 3.530553 3.835709 6.740345 2.707858 2.047266 46 H 4.207385 4.673333 5.547129 2.579955 5.133467 47 H 3.480930 4.402049 6.595010 3.917285 5.940507 48 H 4.618721 3.530172 4.882204 3.304302 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473404 6.435942 0.000000 9 N 9.216355 11.328307 7.629035 0.000000 10 C 1.319505 1.359532 5.760523 10.020608 0.000000 11 C 2.201843 1.320244 5.657534 11.368035 2.088464 12 C 2.434378 3.602291 3.347269 10.005218 3.473904 13 C 3.282051 4.362155 2.970691 10.018695 4.255714 14 C 4.613882 5.856260 2.477869 10.049940 5.710587 15 C 5.707382 6.851359 3.165298 10.352148 6.720546 16 C 4.743012 6.424458 1.301486 8.885933 6.002168 17 C 6.090702 8.070423 2.308050 7.753286 7.407934 18 C 5.294590 7.395840 1.381209 6.860332 6.601786 19 C 8.289389 10.453464 6.488480 1.157837 9.175739 20 C 5.682123 7.908221 2.466498 5.386131 6.914753 21 C 6.598062 8.843899 3.731616 4.830843 7.795104 22 C 7.319655 9.573951 4.876960 3.508104 8.414738 23 C 7.231872 9.452565 5.082732 2.596118 8.233688 24 C 6.405647 8.581751 4.250846 3.508976 7.402341 25 C 5.574974 7.767075 2.869437 4.832544 6.698292 26 C 3.972950 4.258243 4.435557 11.375892 4.570079 27 C 4.316531 4.308020 5.219138 11.591230 4.643513 28 C 5.381833 4.839933 6.567645 12.920561 5.459683 29 C 6.074536 5.303205 7.225235 13.982807 6.140659 30 C 5.835859 5.258909 6.684630 13.812714 6.084591 31 C 4.852374 4.754654 5.348539 12.571406 5.347489 32 H 2.099454 2.151859 6.391923 9.753912 1.080675 33 H 3.230116 2.150396 6.131972 12.297755 3.149647 34 H 3.202221 4.960373 1.985887 8.184138 4.322177 35 H 5.108400 6.104108 3.321247 10.944200 6.143618 36 H 6.966877 8.969703 3.350733 7.705715 8.273194 37 H 6.967455 9.163773 4.068531 5.637037 8.189725 38 H 8.153286 10.391119 5.836389 3.486782 9.220641 39 H 6.658601 8.727912 4.893578 3.488468 7.533786 40 H 5.153415 7.237429 2.520645 5.648570 6.247014 41 H 4.114028 4.384567 4.988233 10.816151 4.448964 42 H 7.011335 6.010305 8.300428 14.993478 6.949096 43 H 6.632560 5.939076 7.431593 14.704118 6.858816 44 H 3.263229 3.972661 4.035480 10.906181 4.128664 45 H 2.518326 4.195766 2.731522 9.136596 3.753638 46 H 5.580343 6.866365 2.969390 9.614886 6.580055 47 H 6.621922 7.852563 3.465368 10.532061 7.697610 48 H 6.029994 6.830431 4.170229 11.310450 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338069 1.550161 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826343 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956700 2.519008 1.506616 2.483365 17 C 7.215659 4.762460 4.811316 3.914166 4.678136 18 C 6.677822 4.354936 4.269542 3.670000 4.344974 19 C 10.407835 8.932799 8.938983 8.923507 9.256216 20 C 7.403206 5.333019 5.288320 4.936964 5.476386 21 C 8.391767 6.365267 6.524835 6.143534 6.766206 22 C 9.277789 7.445277 7.594957 7.343109 7.880560 23 C 9.278722 7.635888 7.630108 7.537705 7.919547 24 C 8.396106 6.804010 6.609774 6.600684 6.860350 25 C 7.412490 5.606899 5.352677 5.237720 5.549633 26 C 3.204911 2.506327 1.524001 2.531156 3.007151 27 C 3.587838 3.567804 2.536758 3.624011 3.676447 28 C 4.217578 4.697861 3.806900 4.769330 4.685507 29 C 4.521861 5.053484 4.347885 5.121483 5.139289 30 C 4.218858 4.367511 3.843107 4.414575 4.681704 31 C 3.563535 3.090530 2.553902 3.112150 3.644755 32 H 3.131930 4.459646 5.181411 6.616778 7.566028 33 H 1.081521 2.857832 3.534886 4.811593 5.839031 34 H 4.335940 2.641023 1.931134 2.514724 3.078184 35 H 4.880571 2.763627 2.165413 1.093049 2.160093 36 H 8.138761 5.719301 5.869337 4.950118 5.679189 37 H 8.627311 6.511693 6.807071 6.303966 7.043400 38 H 10.116579 8.304769 8.554925 8.274620 8.861848 39 H 8.650797 7.269002 6.959419 7.081227 7.203152 40 H 6.859246 5.126726 4.640925 4.613297 4.772167 41 H 3.896874 3.818955 2.739077 3.875387 3.820019 42 H 5.345478 6.098430 5.430804 6.173393 6.108623 43 H 4.874342 5.044108 4.688132 5.085063 5.398920 44 H 2.738733 1.091277 2.188683 2.812192 4.235757 45 H 3.312568 1.091479 2.178692 2.764583 4.187956 46 H 5.997280 4.197188 2.769111 2.164535 1.091942 47 H 6.785934 4.711035 3.502246 2.169954 1.092060 48 H 5.787799 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609048 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939037 3.765013 2.455297 2.420998 25 C 4.155518 3.758549 2.487137 3.722536 1.400320 26 C 3.861079 6.236536 5.759900 10.323065 6.779284 27 C 4.887445 7.253961 6.587899 10.602155 7.421270 28 C 6.137512 8.538925 7.937884 11.949947 8.802694 29 C 6.574840 8.974091 8.561760 12.972703 9.575966 30 C 5.854062 8.178073 7.946997 12.753225 9.093312 31 C 4.505959 6.812651 6.585399 11.492640 7.752478 32 H 6.796831 8.031596 7.134204 9.002346 7.239945 33 H 5.689149 7.595975 7.198527 11.306290 8.075344 34 H 2.495764 4.251786 3.235776 7.130271 3.835116 35 H 2.120691 4.258425 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936191 37 H 4.817970 2.735475 2.724587 4.588732 2.160623 38 H 6.862045 5.069063 4.649683 2.673029 3.405687 39 H 6.185234 5.879298 4.636431 2.673536 3.405709 40 H 3.775723 4.026681 2.685355 4.598117 2.150420 41 H 4.926011 7.182856 6.340639 9.870750 6.988755 42 H 7.640074 10.040862 9.639957 13.998106 10.649513 43 H 6.487426 8.717780 8.630204 13.626594 9.850526 44 H 3.344553 5.071155 4.942040 9.817036 6.063127 45 H 2.570088 3.922092 3.504011 8.052596 4.427758 46 H 2.756714 4.791863 4.175192 8.555657 5.070002 47 H 2.695436 4.494996 4.396462 9.427652 5.581933 48 H 3.437629 5.711861 5.399784 10.230809 6.521910 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039271 9.088218 9.051432 7.958893 6.743567 27 C 8.741864 9.660661 9.427671 8.221700 7.128725 28 C 10.123738 11.046651 10.796256 9.572086 8.499413 29 C 10.855955 11.877914 11.756391 10.590657 9.437915 30 C 10.305158 11.424356 11.464030 10.394448 9.156273 31 C 8.941882 10.082109 10.177184 9.156377 7.889043 32 H 8.037850 8.492116 8.202347 7.416376 6.900859 33 H 9.087132 10.060654 10.124549 9.229504 8.163850 34 H 5.159284 6.045116 5.876334 4.760257 3.578609 35 H 6.797744 8.069430 8.394876 7.546075 6.169950 36 H 2.925078 4.245385 5.260859 5.279034 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330695 9.134856 8.768142 7.507070 6.515297 42 H 11.935342 12.947755 12.800223 11.615179 10.482584 43 H 11.012041 12.183277 12.308773 11.288445 10.018292 44 H 7.008981 8.169728 8.489825 7.733223 6.498548 45 H 5.362476 6.454207 6.740733 6.028557 4.845878 46 H 6.426905 7.412580 7.281975 6.126580 4.895101 47 H 6.781603 7.935104 8.076624 7.110944 5.798692 48 H 7.826556 8.927482 8.917216 7.806512 6.524560 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538775 5.469506 6.254202 7.026275 7.080667 33 H 3.040244 3.527230 3.895258 3.877537 3.430219 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742177 4.021556 4.969127 5.020737 4.064979 36 H 7.287532 8.327889 9.606348 10.008036 9.165504 37 H 8.326436 9.167712 10.531458 11.147447 10.472965 38 H 10.061843 10.679255 12.065398 12.865178 12.364999 39 H 8.196416 8.277178 9.579694 10.692800 10.636761 40 H 5.934613 6.204041 7.555305 8.545876 8.357341 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914030 4.965435 4.031943 45 H 3.457134 4.471224 5.688212 6.113001 5.416575 46 H 3.348267 3.695831 4.802785 5.519152 5.292176 47 H 4.008165 4.731921 5.658270 5.991888 5.437157 48 H 2.668162 3.178418 3.940005 4.283137 3.913511 31 32 33 34 35 31 C 0.000000 32 H 6.384139 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950601 4.913408 0.000000 35 H 2.795595 7.125434 4.725425 3.519429 0.000000 36 H 7.804276 8.852306 8.521431 5.292209 5.201299 37 H 9.091328 8.502475 9.252859 5.688028 6.804483 38 H 11.009256 9.259731 10.901148 7.068923 8.938571 39 H 9.471117 7.452577 9.514615 5.040293 8.089227 40 H 7.146250 6.508724 7.576405 2.788248 5.628597 41 H 3.371775 5.127295 4.112830 3.184806 4.515876 42 H 3.388295 7.785708 4.639501 6.936893 6.027649 43 H 2.134419 7.874733 3.947433 6.557148 4.532982 44 H 2.797409 5.164551 2.698699 3.628767 2.582697 45 H 4.098316 4.601368 3.800513 2.523081 3.094022 46 H 4.289811 7.314886 6.172575 2.630119 3.062831 47 H 4.443118 8.542947 6.760327 3.901391 2.515377 48 H 3.113493 7.776580 5.645920 3.730019 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305724 0.000000 38 H 4.709711 2.464663 0.000000 39 H 6.293391 4.959748 4.301510 0.000000 40 H 4.752450 4.297734 4.959514 2.479668 0.000000 41 H 8.259628 8.869288 10.176455 7.457783 5.543073 42 H 11.070244 12.230543 13.939317 11.678425 9.571254 43 H 9.653218 11.094025 13.090617 11.585106 9.263776 44 H 5.957541 7.007690 8.972126 8.261991 6.071051 45 H 4.828208 5.471348 7.275511 6.600894 4.537656 46 H 5.804932 6.862508 8.440007 6.354732 4.010054 47 H 5.388596 6.970171 8.868771 7.527631 5.132683 48 H 6.710714 8.106134 9.919343 8.072264 5.681551 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962645 4.503873 0.000000 45 H 4.552246 7.168348 6.065371 1.778310 0.000000 46 H 3.524314 6.482458 6.128956 4.755614 4.375896 47 H 4.897000 6.912704 6.021863 4.917781 4.847729 48 H 3.518100 5.185985 4.624878 4.443372 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119601608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000015 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000180 -0.000003255 -0.000001400 2 9 -0.000001039 -0.000001372 -0.000000270 3 9 0.000001227 0.000003282 0.000001071 4 8 0.000000556 0.000000847 0.000000280 5 7 -0.000002465 0.000000905 0.000000946 6 7 -0.000002039 0.000001481 0.000001555 7 7 -0.000003308 0.000002317 0.000002193 8 7 0.000000731 -0.000001060 -0.000000672 9 7 0.000001223 0.000001183 0.000000125 10 6 -0.000002754 0.000002465 0.000001739 11 6 -0.000002678 0.000001362 0.000001279 12 6 -0.000001412 -0.000000412 0.000000295 13 6 -0.000000166 0.000000037 0.000000251 14 6 0.000000776 -0.000001139 -0.000000691 15 6 0.000001987 -0.000000921 -0.000001003 16 6 0.000000269 -0.000001633 -0.000000900 17 6 0.000000103 -0.000002874 -0.000001294 18 6 0.000000324 -0.000001703 -0.000000807 19 6 0.000001109 0.000000746 -0.000000019 20 6 0.000000552 -0.000001047 -0.000000670 21 6 0.000000115 -0.000001667 -0.000000708 22 6 0.000000272 -0.000001058 -0.000000614 23 6 0.000000950 0.000000073 -0.000000177 24 6 0.000001314 0.000000748 -0.000000175 25 6 0.000001394 0.000000041 -0.000000339 26 6 0.000000081 0.000000506 0.000000189 27 6 0.000000746 0.000001625 0.000000549 28 6 0.000000636 0.000002153 0.000000640 29 6 0.000000197 0.000001418 0.000000554 30 6 -0.000000311 0.000000163 0.000000219 31 6 -0.000000525 -0.000000134 -0.000000086 32 1 -0.000003081 0.000003176 0.000002369 33 1 -0.000002731 0.000000973 0.000001271 34 1 0.000000504 0.000000693 0.000000036 35 1 0.000000155 -0.000001857 -0.000000887 36 1 -0.000000023 -0.000003688 -0.000001609 37 1 -0.000000418 -0.000002564 -0.000001002 38 1 -0.000000113 -0.000001530 -0.000000646 39 1 0.000001927 0.000001611 0.000000118 40 1 0.000001615 0.000000568 -0.000000269 41 1 0.000000996 0.000002295 0.000000717 42 1 0.000000286 0.000001765 0.000000722 43 1 -0.000000785 -0.000000406 0.000000085 44 1 -0.000001997 -0.000000945 0.000000122 45 1 -0.000001698 -0.000000660 0.000000267 46 1 0.000002541 -0.000000165 -0.000000846 47 1 0.000002558 -0.000001720 -0.000001539 48 1 0.000002219 -0.000000621 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000051 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 1.50D-11 DEPred=-3.50D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00158 0.00293 0.00339 0.00697 Eigenvalues --- 0.00907 0.00988 0.01253 0.01314 0.01635 Eigenvalues --- 0.01717 0.01795 0.01874 0.02090 0.02100 Eigenvalues --- 0.02150 0.02159 0.02185 0.02192 0.02199 Eigenvalues --- 0.02209 0.02212 0.02222 0.02231 0.02236 Eigenvalues --- 0.02247 0.02260 0.02269 0.02289 0.02381 Eigenvalues --- 0.02397 0.02488 0.02869 0.03655 0.04517 Eigenvalues --- 0.04659 0.05102 0.05285 0.05385 0.05574 Eigenvalues --- 0.05660 0.05946 0.06664 0.06874 0.07078 Eigenvalues --- 0.07584 0.08493 0.08600 0.09420 0.12625 Eigenvalues --- 0.15501 0.15625 0.15830 0.15969 0.15976 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16013 0.16045 0.16274 0.17251 0.17294 Eigenvalues --- 0.18919 0.19174 0.20742 0.22022 0.22151 Eigenvalues --- 0.22821 0.22892 0.23119 0.23589 0.24040 Eigenvalues --- 0.24369 0.24656 0.24781 0.24919 0.24997 Eigenvalues --- 0.25064 0.25162 0.25696 0.25953 0.26684 Eigenvalues --- 0.27839 0.29398 0.29618 0.30641 0.31472 Eigenvalues --- 0.33114 0.34051 0.34518 0.34584 0.34644 Eigenvalues --- 0.34678 0.34804 0.34985 0.35341 0.35403 Eigenvalues --- 0.35490 0.35528 0.35540 0.35579 0.35627 Eigenvalues --- 0.35661 0.35801 0.36086 0.36501 0.37397 Eigenvalues --- 0.38662 0.38981 0.39996 0.42192 0.42555 Eigenvalues --- 0.43092 0.43818 0.45817 0.46032 0.46542 Eigenvalues --- 0.46794 0.47003 0.47209 0.47400 0.47729 Eigenvalues --- 0.48076 0.49323 0.50265 0.51454 0.52571 Eigenvalues --- 0.53063 0.53817 0.54096 0.56111 0.60100 Eigenvalues --- 0.65257 0.68212 1.29844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.99314820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66572 0.33428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 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=-7.986387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944587 6.662039 2 9 0 -2.015806 10.801289 2.890773 3 9 0 2.345731 9.537557 -0.061198 4 8 0 1.107302 8.410629 4.436696 5 7 0 1.135660 11.166834 5.059072 6 7 0 2.180005 10.896480 5.867491 7 7 0 2.709493 12.546065 4.417479 8 7 0 -0.482223 7.355802 6.490061 9 7 0 3.711465 4.228871 12.043209 10 6 0 3.096605 11.747725 5.447588 11 6 0 1.470276 12.146264 4.199427 12 6 0 -0.086471 10.391523 5.136532 13 6 0 -0.045272 9.172136 4.180292 14 6 0 -1.329642 8.305979 4.364296 15 6 0 -1.301544 7.077275 3.445362 16 6 0 -1.462144 7.859056 5.796984 17 6 0 -2.194860 7.254586 8.033992 18 6 0 -0.875717 7.013209 7.768940 19 6 0 2.937662 4.701859 11.323419 20 6 0 0.107756 6.425904 8.697056 21 6 0 -0.142630 6.375316 10.074512 22 6 0 0.779774 5.807952 10.939360 23 6 0 1.975780 5.288819 10.429600 24 6 0 2.242294 5.341830 9.057280 25 6 0 1.310345 5.908272 8.200331 26 6 0 0.058543 9.665424 2.742075 27 6 0 1.172713 9.356780 1.962735 28 6 0 1.261824 9.847909 0.669264 29 6 0 0.281014 10.645951 0.102853 30 6 0 -0.835395 10.960053 0.871436 31 6 0 -0.924257 10.467952 2.162704 32 1 0 4.075249 11.798971 5.903096 33 1 0 0.787124 12.529949 3.453923 34 1 0 0.980997 7.981520 5.302114 35 1 0 -2.195647 8.925369 4.117021 36 1 0 -2.751487 7.049378 8.936274 37 1 0 -1.056508 6.797063 10.478916 38 1 0 0.584913 5.771878 12.005118 39 1 0 3.171403 4.938550 8.670658 40 1 0 1.505994 5.947027 7.135034 41 1 0 1.964452 8.741296 2.369787 42 1 0 0.393636 11.009096 -0.911522 43 1 0 -1.635853 11.580350 0.485819 44 1 0 -0.933739 11.037858 4.901429 45 1 0 -0.172726 10.050790 6.169870 46 1 0 -0.412657 6.478412 3.654120 47 1 0 -2.188551 6.461741 3.609470 48 1 0 -1.281112 7.383876 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824999 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454581 3.842770 5.507811 2.825743 0.000000 6 N 5.983044 5.145361 6.084693 3.062241 1.348069 7 N 7.641355 5.263414 5.407586 4.434999 2.188806 8 N 2.555611 5.213265 7.461661 2.802777 4.380552 9 N 9.344183 12.639834 13.287741 9.062439 10.175867 10 C 7.256662 5.793945 5.982925 4.014404 2.081751 11 C 6.585867 3.959079 5.071952 3.760720 1.345452 12 C 4.073062 2.988925 5.801833 2.416362 1.449382 13 C 4.022417 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978030 5.883040 2.440265 3.839911 15 C 3.722917 3.832234 5.625973 2.926280 5.026780 16 C 1.734530 4.172450 7.185790 2.959167 4.270187 17 C 1.717148 6.250109 9.558297 5.018093 5.937019 18 C 2.539683 6.280594 8.835221 4.121771 5.351787 19 C 8.189206 11.526031 12.383209 8.033190 9.180695 20 C 3.984725 7.574063 9.560227 4.805091 6.063657 21 C 4.697106 8.643155 10.905243 6.122891 7.053177 22 C 6.072068 9.875648 11.720686 7.011836 7.963797 23 C 6.755771 10.156475 11.324552 6.812844 8.006212 24 C 6.293486 9.271619 10.038002 5.661760 7.151292 25 C 4.977500 7.949610 9.082764 4.524153 6.127846 26 C 5.240029 2.369646 3.620210 2.355026 2.963594 27 C 6.417394 3.621397 2.346265 2.649522 3.586777 28 C 7.575369 4.072701 1.343409 4.035244 4.585400 29 C 7.800305 3.615524 2.349150 4.945868 5.056268 30 C 6.866686 2.344419 3.607334 4.794238 4.632937 31 C 5.546926 1.353764 4.062536 3.678430 3.622242 32 H 8.060463 6.868072 6.608936 4.737077 3.123005 33 H 6.736613 3.340931 4.872345 4.247018 2.134494 34 H 4.172158 4.769328 5.748815 0.974185 3.198314 35 H 2.833387 2.248355 6.201323 3.358069 4.124225 36 H 2.453230 7.153052 10.636126 6.081896 6.862657 37 H 4.418208 8.633307 11.409625 6.617710 7.298987 38 H 6.771836 10.729865 12.762320 8.032242 8.812289 39 H 7.120626 9.730669 9.903430 5.851690 7.481933 40 H 4.918032 7.347155 8.085965 3.675503 5.629667 41 H 6.583255 4.511924 2.586328 2.261893 3.715156 42 H 8.832775 4.506222 2.588272 5.988721 6.018593 43 H 7.288767 2.556385 4.508353 5.760336 5.363480 44 H 4.097133 2.295555 6.134615 3.359190 2.079398 45 H 3.530535 3.835710 6.740345 2.707858 2.047266 46 H 4.207394 4.673334 5.547131 2.579955 5.133466 47 H 3.480945 4.402050 6.595011 3.917285 5.940507 48 H 4.618730 3.530174 4.882205 3.304301 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473416 6.435952 0.000000 9 N 9.216391 11.328346 7.629034 0.000000 10 C 1.319505 1.359532 5.760534 10.020650 0.000000 11 C 2.201843 1.320244 5.657542 11.368067 2.088465 12 C 2.434378 3.602291 3.347277 10.005238 3.473904 13 C 3.282051 4.362154 2.970695 10.018702 4.255713 14 C 4.613883 5.856259 2.477868 10.049938 5.710587 15 C 5.707383 6.851357 3.165290 10.352132 6.720546 16 C 4.743012 6.424457 1.301486 8.885932 6.002168 17 C 6.090695 8.070415 2.308050 7.753286 7.407927 18 C 5.294595 7.395845 1.381209 6.860332 6.601792 19 C 8.289422 10.453499 6.488480 1.157837 9.175777 20 C 5.682139 7.908235 2.466498 5.386131 6.914770 21 C 6.598074 8.843911 3.731616 4.830843 7.795117 22 C 7.319674 9.573971 4.876960 3.508104 8.414759 23 C 7.231902 9.452595 5.082731 2.596118 8.233721 24 C 6.405683 8.581785 4.250845 3.508976 7.402379 25 C 5.575004 7.767102 2.869436 4.832544 6.698323 26 C 3.972949 4.258240 4.435559 11.375898 4.570077 27 C 4.316530 4.308016 5.219139 11.591233 4.643510 28 C 5.381832 4.839928 6.567646 12.920563 5.459680 29 C 6.074535 5.303201 7.225236 13.982811 6.140656 30 C 5.835858 5.258905 6.684632 13.812721 6.084589 31 C 4.852373 4.754650 5.348541 12.571413 5.347487 32 H 2.099454 2.151859 6.391935 9.753960 1.080675 33 H 3.230116 2.150396 6.131980 12.297784 3.149647 34 H 3.202227 4.960377 1.985889 8.184142 4.322182 35 H 5.108401 6.104106 3.321248 10.944201 6.143618 36 H 6.966867 8.969693 3.350733 7.705715 8.273184 37 H 6.967458 9.163777 4.068532 5.637038 8.189729 38 H 8.153302 10.391137 5.836390 3.486782 9.220659 39 H 6.658644 8.727954 4.893577 3.488468 7.533833 40 H 5.153449 7.237459 2.520643 5.648570 6.247049 41 H 4.114027 4.384564 4.988234 10.816151 4.448961 42 H 7.011334 6.010301 8.300428 14.993481 6.949093 43 H 6.632559 5.939073 7.431594 14.704126 6.858814 44 H 3.263229 3.972661 4.035487 10.906202 4.128664 45 H 2.518326 4.195766 2.731533 9.136618 3.753639 46 H 5.580344 6.866364 2.969380 9.614865 6.580054 47 H 6.621922 7.852561 3.465358 10.532039 7.697609 48 H 6.029994 6.830429 4.170222 11.310434 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338067 1.550160 0.000000 14 C 4.755472 2.547806 1.560029 0.000000 15 C 5.826341 3.914167 2.550840 1.534583 0.000000 16 C 5.434283 2.956698 2.519008 1.506616 2.483365 17 C 7.215652 4.762453 4.811313 3.914166 4.678139 18 C 6.677826 4.354938 4.269543 3.670000 4.344969 19 C 10.407865 8.932817 8.938989 8.923505 9.256200 20 C 7.403219 5.333028 5.288323 4.936963 5.476377 21 C 8.391777 6.365274 6.524837 6.143534 6.766199 22 C 9.277806 7.445288 7.594961 7.343108 7.880550 23 C 9.278747 7.635904 7.630114 7.537703 7.919533 24 C 8.396134 6.804029 6.609781 6.600682 6.860334 25 C 7.412513 5.606915 5.352683 5.237718 5.549618 26 C 3.204908 2.506327 1.524001 2.531156 3.007152 27 C 3.587835 3.567804 2.536758 3.624012 3.676448 28 C 4.217575 4.697861 3.806900 4.769330 4.685508 29 C 4.521858 5.053484 4.347885 5.121483 5.139290 30 C 4.218855 4.367511 3.843107 4.414574 4.681704 31 C 3.563532 3.090530 2.553902 3.112149 3.644756 32 H 3.131930 4.459646 5.181410 6.616778 7.566028 33 H 1.081521 2.857832 3.534884 4.811591 5.839030 34 H 4.335943 2.641026 1.931134 2.514722 3.078178 35 H 4.880569 2.763627 2.165413 1.093049 2.160093 36 H 8.138750 5.719291 5.869333 4.950118 5.679193 37 H 8.627315 6.511696 6.807072 6.303967 7.043397 38 H 10.116594 8.304779 8.554928 8.274620 8.861840 39 H 8.650831 7.269024 6.959427 7.081224 7.203133 40 H 6.859271 5.126744 4.640932 4.613293 4.772150 41 H 3.896871 3.818955 2.739077 3.875387 3.820021 42 H 5.345475 6.098430 5.430804 6.173393 6.108624 43 H 4.874339 5.044108 4.688132 5.085063 5.398921 44 H 2.738733 1.091277 2.188683 2.812191 4.235757 45 H 3.312569 1.091479 2.178692 2.764583 4.187955 46 H 5.997278 4.197188 2.769111 2.164535 1.091942 47 H 6.785932 4.711035 3.502246 2.169954 1.092060 48 H 5.787798 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539748 4.939037 3.765013 2.455297 2.420997 25 C 4.155517 3.758549 2.487137 3.722536 1.400320 26 C 3.861078 6.236534 5.759901 10.323070 6.779286 27 C 4.887445 7.253960 6.587899 10.602157 7.421270 28 C 6.137512 8.538923 7.937884 11.949949 8.802695 29 C 6.574840 8.974089 8.561760 12.972706 9.575967 30 C 5.854061 8.178071 7.946997 12.753231 9.093315 31 C 4.505958 6.812648 6.585399 11.492647 7.752481 32 H 6.796831 8.031589 7.134211 9.002389 7.239963 33 H 5.689147 7.595967 7.198530 11.306316 8.075355 34 H 2.495763 4.251783 3.235775 7.130275 3.835117 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936191 37 H 4.817971 2.735475 2.724587 4.588732 2.160623 38 H 6.862046 5.069063 4.649683 2.673029 3.405687 39 H 6.185233 5.879298 4.636430 2.673536 3.405709 40 H 3.775722 4.026681 2.685354 4.598117 2.150420 41 H 4.926012 7.182855 6.340639 9.870751 6.988755 42 H 7.640073 10.040860 9.639957 13.998109 10.649514 43 H 6.487425 8.717777 8.630205 13.626601 9.850528 44 H 3.344550 5.071146 4.942043 9.817055 6.063136 45 H 2.570086 3.922083 3.504015 8.052617 4.427769 46 H 2.756714 4.791866 4.175186 8.555637 5.069990 47 H 2.695436 4.495002 4.396457 9.427632 5.581921 48 H 3.437629 5.711864 5.399780 10.230794 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039273 9.088221 9.051437 7.958898 6.743572 27 C 8.741863 9.660662 9.427673 8.221703 7.128727 28 C 10.123738 11.046651 10.796258 9.572089 8.499415 29 C 10.855956 11.877916 11.756394 10.590660 9.437917 30 C 10.305161 11.424360 11.464035 10.394452 9.156276 31 C 8.941885 10.082113 10.177190 9.156383 7.889047 32 H 8.037863 8.492139 8.202383 7.416419 6.900893 33 H 9.087142 10.060669 10.124571 9.229528 8.163869 34 H 5.159283 6.045116 5.876337 4.760263 3.578615 35 H 6.797746 8.069432 8.394877 7.546075 6.169950 36 H 2.925078 4.245385 5.260859 5.279035 4.282781 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330693 9.134854 8.768142 7.507072 6.515299 42 H 11.935343 12.947756 12.800226 11.615182 10.482586 43 H 11.012044 12.183282 12.308779 11.288450 10.018295 44 H 7.008989 8.169740 8.489842 7.733241 6.498562 45 H 5.362485 6.454221 6.740752 6.028579 4.845898 46 H 6.426895 7.412566 7.281956 6.126559 4.895082 47 H 6.781594 7.935092 8.076606 7.110923 5.798672 48 H 7.826549 8.927472 8.917202 7.806496 6.524546 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538774 5.469503 6.254199 7.026272 7.080665 33 H 3.040241 3.527227 3.895255 3.877534 3.430216 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064978 36 H 7.287529 8.327887 9.606347 10.008033 9.165501 37 H 8.326436 9.167710 10.531457 11.147447 10.472967 38 H 10.061846 10.679255 12.065398 12.865180 12.365003 39 H 8.196422 8.277183 9.579697 10.692804 10.636766 40 H 5.934618 6.204045 7.555308 8.545879 8.357344 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914031 4.965435 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348268 3.695833 4.802787 5.519154 5.292178 47 H 4.008166 4.731922 5.658271 5.991889 5.437157 48 H 2.668163 3.178418 3.940006 4.283139 3.913512 31 32 33 34 35 31 C 0.000000 32 H 6.384137 0.000000 33 H 2.974543 4.164679 0.000000 34 H 4.434888 4.950607 4.913411 0.000000 35 H 2.795594 7.125433 4.725423 3.519427 0.000000 36 H 7.804273 8.852296 8.521420 5.292206 5.201299 37 H 9.091330 8.502479 9.252863 5.688026 6.804486 38 H 11.009260 9.259750 10.901163 7.068922 8.938574 39 H 9.471123 7.452631 9.514644 5.040301 8.089226 40 H 7.146254 6.508763 7.576425 2.788258 5.628595 41 H 3.371775 5.127292 4.112828 3.184806 4.515876 42 H 3.388295 7.785704 4.639498 6.936892 6.027648 43 H 2.134419 7.874730 3.947429 6.557147 4.532981 44 H 2.797409 5.164551 2.698699 3.628769 2.582696 45 H 4.098317 4.601369 3.800514 2.523084 3.094022 46 H 4.289812 7.314886 6.172573 2.630113 3.062831 47 H 4.443118 8.542947 6.760325 3.901386 2.515377 48 H 3.113494 7.776579 5.645919 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305723 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293391 4.959748 4.301510 0.000000 40 H 4.752451 4.297734 4.959514 2.479668 0.000000 41 H 8.259626 8.869285 10.176452 7.457787 5.543077 42 H 11.070241 12.230544 13.939319 11.678428 9.571256 43 H 9.653214 11.094028 13.090623 11.585112 9.263779 44 H 5.957530 7.007694 8.972137 8.262011 6.071067 45 H 4.828196 5.471351 7.275522 6.600919 4.537677 46 H 5.804936 6.862501 8.439995 6.354708 4.010032 47 H 5.388604 6.970168 8.868760 7.527606 5.132660 48 H 6.710719 8.106132 9.919335 8.072245 5.681535 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962646 4.503873 0.000000 45 H 4.552245 7.168349 6.065371 1.778310 0.000000 46 H 3.524316 6.482460 6.128957 4.755613 4.375895 47 H 4.897002 6.912705 6.021863 4.917780 4.847729 48 H 3.518100 5.185986 4.624879 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117883370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000019 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3268 2984. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000009 -0.000003312 -0.000001460 2 9 -0.000001008 -0.000001358 -0.000000272 3 9 0.000001238 0.000003262 0.000001044 4 8 0.000000495 0.000000891 0.000000306 5 7 -0.000002217 0.000000786 0.000001052 6 7 -0.000002198 0.000001464 0.000001319 7 7 -0.000003145 0.000002370 0.000002043 8 7 0.000000657 -0.000000943 -0.000000587 9 7 0.000001231 0.000001264 0.000000140 10 6 -0.000002831 0.000002466 0.000001897 11 6 -0.000002757 0.000001408 0.000001484 12 6 -0.000001475 -0.000000299 0.000000314 13 6 -0.000000131 0.000000029 0.000000071 14 6 0.000000679 -0.000001100 -0.000000711 15 6 0.000002043 -0.000000909 -0.000000997 16 6 0.000000452 -0.000001722 -0.000000851 17 6 0.000000121 -0.000002967 -0.000001333 18 6 0.000000450 -0.000001689 -0.000000914 19 6 0.000001272 0.000000567 0.000000128 20 6 0.000000574 -0.000001077 -0.000000625 21 6 0.000000086 -0.000001679 -0.000000818 22 6 0.000000144 -0.000001025 -0.000000531 23 6 0.000000886 0.000000148 -0.000000272 24 6 0.000001412 0.000000750 -0.000000286 25 6 0.000001239 0.000000125 -0.000000343 26 6 0.000000036 0.000000502 0.000000179 27 6 0.000000637 0.000001654 0.000000537 28 6 0.000000677 0.000002124 0.000000716 29 6 0.000000209 0.000001417 0.000000553 30 6 -0.000000348 0.000000219 0.000000214 31 6 -0.000000453 -0.000000224 0.000000000 32 1 -0.000003061 0.000003169 0.000002330 33 1 -0.000002766 0.000000972 0.000001268 34 1 0.000000555 0.000000630 0.000000082 35 1 0.000000159 -0.000001876 -0.000000880 36 1 -0.000000040 -0.000003678 -0.000001600 37 1 -0.000000409 -0.000002603 -0.000001009 38 1 -0.000000099 -0.000001556 -0.000000617 39 1 0.000001960 0.000001638 0.000000139 40 1 0.000001627 0.000000581 -0.000000227 41 1 0.000000992 0.000002266 0.000000687 42 1 0.000000284 0.000001781 0.000000701 43 1 -0.000000767 -0.000000381 0.000000076 44 1 -0.000002024 -0.000000970 0.000000159 45 1 -0.000001650 -0.000000626 0.000000220 46 1 0.000002512 -0.000000167 -0.000000844 47 1 0.000002540 -0.000001726 -0.000001537 48 1 0.000002202 -0.000000594 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000054 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -3.27D-11 DEPred=-7.99D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00192 0.00279 0.00334 0.00685 Eigenvalues --- 0.00838 0.01013 0.01256 0.01411 0.01643 Eigenvalues --- 0.01766 0.01821 0.01872 0.02076 0.02101 Eigenvalues --- 0.02150 0.02158 0.02187 0.02191 0.02202 Eigenvalues --- 0.02210 0.02212 0.02223 0.02230 0.02235 Eigenvalues --- 0.02248 0.02263 0.02268 0.02285 0.02390 Eigenvalues --- 0.02419 0.02489 0.02861 0.03713 0.04525 Eigenvalues --- 0.04760 0.05061 0.05245 0.05453 0.05563 Eigenvalues --- 0.05663 0.05961 0.06576 0.06858 0.07427 Eigenvalues --- 0.07654 0.08448 0.08657 0.09517 0.12678 Eigenvalues --- 0.15544 0.15640 0.15900 0.15951 0.15987 Eigenvalues --- 0.15998 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16013 0.16063 0.16212 0.16942 0.17334 Eigenvalues --- 0.18912 0.19732 0.20624 0.22028 0.22194 Eigenvalues --- 0.22746 0.22923 0.23253 0.23598 0.23987 Eigenvalues --- 0.24311 0.24664 0.24845 0.24917 0.24992 Eigenvalues --- 0.25054 0.25231 0.25757 0.25957 0.26503 Eigenvalues --- 0.28214 0.29381 0.29663 0.30639 0.31432 Eigenvalues --- 0.33148 0.33872 0.34195 0.34542 0.34625 Eigenvalues --- 0.34704 0.34761 0.34972 0.35348 0.35412 Eigenvalues --- 0.35493 0.35535 0.35543 0.35584 0.35628 Eigenvalues --- 0.35677 0.35804 0.36079 0.36302 0.37477 Eigenvalues --- 0.38920 0.39043 0.40113 0.42359 0.42554 Eigenvalues --- 0.43133 0.43720 0.45814 0.46157 0.46564 Eigenvalues --- 0.46851 0.46990 0.47349 0.47566 0.47720 Eigenvalues --- 0.48081 0.49918 0.50268 0.51700 0.52447 Eigenvalues --- 0.53192 0.53884 0.54150 0.56147 0.60035 Eigenvalues --- 0.65259 0.67615 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.40352725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57414 0.42586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 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1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 0.00000 -0.00000 1.93783 A28 1.92759 0.00000 0.00000 -0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 -0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 -0.00000 0.00000 0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 -0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 -0.00000 0.00000 0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 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0.00541 D25 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 -0.00000 0.00000 -0.00000 -0.00000 -3.12776 D28 0.01251 0.00000 0.00000 0.00000 0.00000 0.01251 D29 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94355 0.00000 -0.00000 0.00000 0.00000 0.94356 D31 3.07107 -0.00000 -0.00000 0.00000 0.00000 3.07107 D32 -1.09657 0.00000 -0.00000 0.00000 0.00000 -1.09656 D33 3.06495 0.00000 -0.00000 0.00000 0.00000 3.06495 D34 -1.09072 -0.00000 -0.00000 0.00000 0.00000 -1.09072 D35 1.02483 0.00000 -0.00000 0.00000 0.00000 1.02483 D36 -1.11305 0.00000 -0.00000 0.00000 0.00000 -1.11305 D37 1.01446 -0.00000 -0.00000 0.00000 0.00000 1.01446 D38 3.13001 0.00000 -0.00000 0.00000 0.00000 3.13001 D39 -1.00749 0.00000 -0.00000 0.00000 0.00000 -1.00749 D40 1.11561 0.00000 -0.00000 0.00000 0.00000 1.11561 D41 -3.10291 0.00000 -0.00000 0.00000 0.00000 -3.10291 D42 -3.12398 0.00000 -0.00000 0.00000 0.00000 -3.12397 D43 -1.00088 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0.00000 -1.09473 D62 0.99916 0.00000 -0.00000 0.00000 0.00000 0.99916 D63 2.35139 0.00000 0.00001 0.00001 0.00002 2.35141 D64 -0.81231 0.00000 0.00001 0.00001 0.00002 -0.81229 D65 -1.79282 0.00000 0.00001 0.00001 0.00002 -1.79280 D66 1.32667 0.00000 0.00001 0.00001 0.00002 1.32669 D67 0.28838 0.00000 0.00001 0.00001 0.00002 0.28840 D68 -2.87532 0.00000 0.00001 0.00001 0.00002 -2.87530 D69 -0.01257 -0.00000 -0.00000 -0.00000 -0.00000 -0.01257 D70 -3.13995 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D71 3.10455 0.00000 0.00000 -0.00000 -0.00000 3.10455 D72 -0.02284 -0.00000 -0.00000 -0.00000 -0.00000 -0.02284 D73 2.86009 -0.00000 -0.00000 -0.00003 -0.00003 2.86007 D74 -0.28283 0.00000 -0.00000 -0.00003 -0.00003 -0.28286 D75 -0.29637 0.00000 -0.00000 -0.00003 -0.00003 -0.29640 D76 2.84389 0.00000 -0.00000 -0.00002 -0.00003 2.84387 D77 3.12865 0.00000 0.00000 0.00000 0.00000 3.12865 D78 -0.03163 0.00000 0.00000 -0.00000 -0.00000 -0.03164 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11128 -0.00000 -0.00000 -0.00000 -0.00000 3.11128 D81 -3.13208 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D82 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D83 0.00820 -0.00000 -0.00000 0.00000 0.00000 0.00820 D84 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 0.00000 -0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 -0.00000 0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000024 0.000004 NO Predicted change in Energy=-1.882360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.944546 6.662019 2 9 0 -2.015801 10.801299 2.890789 3 9 0 2.345722 9.537570 -0.061205 4 8 0 1.107299 8.410611 4.436684 5 7 0 1.135669 11.166813 5.059080 6 7 0 2.180022 10.896440 5.867482 7 7 0 2.709499 12.546053 4.417497 8 7 0 -0.482225 7.355796 6.490054 9 7 0 3.711478 4.228932 12.043229 10 6 0 3.096619 11.747692 5.447587 11 6 0 1.470279 12.146260 4.199451 12 6 0 -0.086463 10.391505 5.136538 13 6 0 -0.045272 9.172125 4.180289 14 6 0 -1.329646 8.305972 4.364288 15 6 0 -1.301554 7.077274 3.445345 16 6 0 -1.462148 7.859039 5.796973 17 6 0 -2.194870 7.254552 8.033975 18 6 0 -0.875722 7.013194 7.768930 19 6 0 2.937670 4.701905 11.323433 20 6 0 0.107754 6.425904 8.697052 21 6 0 -0.142626 6.375341 10.074510 22 6 0 0.779781 5.807992 10.939364 23 6 0 1.975784 5.288849 10.429607 24 6 0 2.242292 5.341834 9.057286 25 6 0 1.310340 5.908262 8.200330 26 6 0 0.058542 9.665425 2.742075 27 6 0 1.172708 9.356781 1.962730 28 6 0 1.261819 9.847921 0.669263 29 6 0 0.281012 10.645974 0.102862 30 6 0 -0.835393 10.960075 0.871450 31 6 0 -0.924255 10.467963 2.162714 32 1 0 4.075269 11.798926 5.903084 33 1 0 0.787118 12.529962 3.453963 34 1 0 0.980999 7.981505 5.302104 35 1 0 -2.195649 8.925368 4.117018 36 1 0 -2.751499 7.049332 8.936253 37 1 0 -1.056502 6.797097 10.478909 38 1 0 0.584925 5.771938 12.005124 39 1 0 3.171400 4.938547 8.670667 40 1 0 1.505984 5.946998 7.135032 41 1 0 1.964445 8.741289 2.369774 42 1 0 0.393633 11.009127 -0.911510 43 1 0 -1.635849 11.580380 0.485841 44 1 0 -0.933730 11.037844 4.901445 45 1 0 -0.172716 10.050764 6.169874 46 1 0 -0.412671 6.478405 3.654098 47 1 0 -2.188565 6.461744 3.609448 48 1 0 -1.281121 7.383884 2.397158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825005 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662384 4.225984 4.799451 0.000000 5 N 5.454600 3.842765 5.507810 2.825745 0.000000 6 N 5.983068 5.145356 6.084679 3.062233 1.348069 7 N 7.641374 5.263407 5.407594 4.435008 2.188806 8 N 2.555611 5.213258 7.461663 2.802776 4.380538 9 N 9.344183 12.639813 13.287747 9.062434 10.175820 10 C 7.256684 5.793937 5.982915 4.014403 2.081750 11 C 6.585883 3.959074 5.071967 3.760732 1.345452 12 C 4.073079 2.988924 5.801833 2.416363 1.449383 13 C 4.022424 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978031 5.883039 2.440265 3.839912 15 C 3.722906 3.832237 5.625972 2.926280 5.026780 16 C 1.734531 4.172449 7.185791 2.959169 4.270188 17 C 1.717148 6.250108 9.558299 5.018097 5.937026 18 C 2.539683 6.280587 8.835224 4.121773 5.351778 19 C 8.189205 11.526013 12.383216 8.033185 9.180652 20 C 3.984725 7.574052 9.560232 4.805090 6.063636 21 C 4.697106 8.643132 10.905241 6.122885 7.053140 22 C 6.072069 9.875625 11.720684 7.011829 7.963753 23 C 6.755771 10.156458 11.324558 6.812841 8.006174 24 C 6.293485 9.271612 10.038016 5.661763 7.151269 25 C 4.977499 7.949607 9.082778 4.524158 6.127832 26 C 5.240033 2.369646 3.620210 2.355026 2.963592 27 C 6.417397 3.621397 2.346265 2.649522 3.586777 28 C 7.575371 4.072701 1.343409 4.035244 4.585398 29 C 7.800307 3.615524 2.349150 4.945868 5.056264 30 C 6.866689 2.344419 3.607334 4.794238 4.632933 31 C 5.546930 1.353764 4.062536 3.678430 3.622238 32 H 8.060487 6.868065 6.608919 4.737072 3.123005 33 H 6.736624 3.340927 4.872377 4.247036 2.134493 34 H 4.172167 4.769328 5.748816 0.974185 3.198307 35 H 2.833388 2.248356 6.201321 3.358069 4.124226 36 H 2.453231 7.153052 10.636129 6.081902 6.862667 37 H 4.418209 8.633276 11.409616 6.617700 7.298944 38 H 6.771837 10.729835 12.762314 8.032232 8.812237 39 H 7.120625 9.730668 9.903451 5.851696 7.481916 40 H 4.918031 7.347163 8.085987 3.675516 5.629670 41 H 6.583257 4.511924 2.586328 2.261893 3.715158 42 H 8.832776 4.506222 2.588272 5.988721 6.018590 43 H 7.288770 2.556385 4.508353 5.760336 5.363475 44 H 4.097149 2.295554 6.134617 3.359191 2.079398 45 H 3.530558 3.835709 6.740344 2.707857 2.047266 46 H 4.207382 4.673338 5.547134 2.579955 5.133469 47 H 3.480928 4.402051 6.595010 3.917285 5.940508 48 H 4.618721 3.530178 4.882202 3.304298 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473401 6.435943 0.000000 9 N 9.216337 11.328294 7.629034 0.000000 10 C 1.319505 1.359532 5.760522 10.020594 0.000000 11 C 2.201843 1.320244 5.657532 11.368021 2.088464 12 C 2.434378 3.602291 3.347261 10.005200 3.473904 13 C 3.282045 4.362158 2.970689 10.018690 4.255710 14 C 4.613880 5.856262 2.477869 10.049940 5.710586 15 C 5.707377 6.851362 3.165301 10.352157 6.720543 16 C 4.743014 6.424460 1.301486 8.885932 6.002171 17 C 6.090708 8.070423 2.308050 7.753286 7.407940 18 C 5.294589 7.395839 1.381209 6.860332 6.601788 19 C 8.289373 10.453453 6.488480 1.157837 9.175726 20 C 5.682118 7.908217 2.466498 5.386131 6.914751 21 C 6.598039 8.843873 3.731613 4.830843 7.795081 22 C 7.319629 9.573925 4.876957 3.508104 8.414713 23 C 7.231859 9.452557 5.082731 2.596118 8.233679 24 C 6.405651 8.581765 4.250848 3.508976 7.402352 25 C 5.574984 7.767094 2.869440 4.832544 6.698308 26 C 3.972940 4.258243 4.435556 11.375889 4.570071 27 C 4.316518 4.308023 5.219139 11.591232 4.643503 28 C 5.381819 4.839933 6.567647 12.920563 5.459670 29 C 6.074523 5.303200 7.225236 13.982807 6.140644 30 C 5.835848 5.258901 6.684629 13.812710 6.084578 31 C 4.852364 4.754647 5.348537 12.571400 5.347478 32 H 2.099454 2.151859 6.391923 9.753898 1.080675 33 H 3.230116 2.150396 6.131971 12.297742 3.149647 34 H 3.202211 4.960377 1.985890 8.184136 4.322173 35 H 5.108400 6.104107 3.321247 10.944198 6.143617 36 H 6.966886 8.969704 3.350733 7.705713 8.273202 37 H 6.967421 9.163731 4.068526 5.637038 8.189689 38 H 8.153251 10.391079 5.836386 3.486782 9.220604 39 H 6.658616 8.727941 4.893581 3.488469 7.533810 40 H 5.153444 7.237470 2.520651 5.648570 6.247051 41 H 4.114014 4.384576 4.988235 10.816155 4.448956 42 H 7.011321 6.010299 8.300428 14.993478 6.949081 43 H 6.632550 5.939065 7.431591 14.704112 6.858803 44 H 3.263231 3.972658 4.035470 10.906160 4.128665 45 H 2.518330 4.195766 2.731512 9.136573 3.753640 46 H 5.580337 6.866373 2.969394 9.614897 6.580054 47 H 6.621918 7.852566 3.465374 10.532075 7.697608 48 H 6.029985 6.830433 4.170231 11.310457 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550161 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956698 2.519008 1.506616 2.483366 17 C 7.215656 4.762456 4.811315 3.914166 4.678137 18 C 6.677818 4.354928 4.269540 3.670000 4.344977 19 C 10.407823 8.932782 8.938977 8.923507 9.256223 20 C 7.403200 5.333008 5.288317 4.936964 5.476391 21 C 8.391739 6.365240 6.524823 6.143531 6.766214 22 C 9.277761 7.445251 7.594946 7.343106 7.880568 23 C 9.278711 7.635872 7.630104 7.537705 7.919554 24 C 8.396116 6.804009 6.609778 6.600687 6.860355 25 C 7.412505 5.606902 5.352683 5.237724 5.549636 26 C 3.204916 2.506327 1.524001 2.531156 3.007153 27 C 3.587849 3.567804 2.536758 3.624011 3.676448 28 C 4.217587 4.697861 3.806900 4.769330 4.685509 29 C 4.521864 5.053483 4.347885 5.121483 5.139292 30 C 4.218856 4.367510 3.843107 4.414575 4.681707 31 C 3.563533 3.090529 2.553902 3.112150 3.644759 32 H 3.131929 4.459646 5.181406 6.616776 7.566023 33 H 1.081521 2.857832 3.534896 4.811598 5.839043 34 H 4.335945 2.641020 1.931134 2.514728 3.078187 35 H 4.880570 2.763629 2.165413 1.093049 2.160092 36 H 8.138757 5.719298 5.869336 4.950118 5.679190 37 H 8.627268 6.511656 6.807053 6.303959 7.043407 38 H 10.116539 8.304735 8.554908 8.274616 8.861858 39 H 8.650821 7.269008 6.959429 7.081232 7.203156 40 H 6.859282 5.126744 4.640942 4.613304 4.772168 41 H 3.896889 3.818956 2.739077 3.875386 3.820019 42 H 5.345480 6.098429 5.430804 6.173393 6.108625 43 H 4.874336 5.044107 4.688132 5.085063 5.398924 44 H 2.738729 1.091277 2.188683 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997290 4.197189 2.769113 2.164536 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455081 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539751 4.939035 3.765013 2.455297 2.420997 25 C 4.155520 3.758546 2.487137 3.722536 1.400321 26 C 3.861079 6.236535 5.759899 10.323062 6.779282 27 C 4.887446 7.253962 6.587900 10.602157 7.421271 28 C 6.137512 8.538925 7.937885 11.949949 8.802696 29 C 6.574840 8.974090 8.561759 12.972702 9.575966 30 C 5.854061 8.178071 7.946994 12.753221 9.093310 31 C 4.505957 6.812648 6.585396 11.492635 7.752474 32 H 6.796834 8.031605 7.134208 9.002334 7.239945 33 H 5.689149 7.595967 7.198521 11.306277 8.075336 34 H 2.495769 4.251790 3.235779 7.130269 3.835117 35 H 2.120691 4.258424 4.328403 9.804133 5.703481 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735480 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185237 5.879295 4.636431 2.673536 3.405709 40 H 3.775727 4.026676 2.685354 4.598117 2.150420 41 H 4.926013 7.182859 6.340642 9.870755 6.988759 42 H 7.640074 10.040860 9.639957 13.998107 10.649513 43 H 6.487425 8.717776 8.630201 13.626588 9.850522 44 H 3.344548 5.071146 4.942028 9.817016 6.063112 45 H 2.570087 3.922089 3.504001 8.052575 4.427742 46 H 2.756714 4.791864 4.175195 8.555666 5.070008 47 H 2.695437 4.494999 4.396469 9.427666 5.581942 48 H 3.437629 5.711863 5.399786 10.230816 6.521914 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039261 9.088208 9.051430 7.958899 6.743576 27 C 8.741857 9.660656 9.427673 8.221711 7.128737 28 C 10.123731 11.046645 10.796259 9.572098 8.499426 29 C 10.855945 11.877905 11.756391 10.590667 9.437925 30 C 10.305145 11.424344 11.464026 10.394454 9.156280 31 C 8.941868 10.082096 10.177179 9.156382 7.889049 32 H 8.037829 8.492093 8.202338 7.416388 6.900876 33 H 9.087102 10.060625 10.124538 9.229514 8.163864 34 H 5.159278 6.045109 5.876333 4.760264 3.578619 35 H 6.797738 8.069425 8.394874 7.546077 6.169953 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330691 9.134853 8.768146 7.507083 6.515311 42 H 11.935333 12.947746 12.800224 11.615190 10.482595 43 H 11.012026 12.183263 12.308768 11.288450 10.018299 44 H 7.008950 8.169697 8.489806 7.733218 6.498547 45 H 5.362445 6.454177 6.740713 6.028551 4.845877 46 H 6.426914 7.412590 7.281983 6.126586 4.895105 47 H 6.781619 7.935121 8.076637 7.110951 5.798696 48 H 7.826561 8.927488 8.917222 7.806517 6.524564 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254183 7.026256 7.080651 33 H 3.040260 3.527255 3.895284 3.877555 3.430227 34 H 3.200041 3.616567 5.002558 5.884004 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064977 36 H 7.287531 8.327890 9.606349 10.008034 9.165502 37 H 8.326417 9.167697 10.531443 11.147428 10.472944 38 H 10.061828 10.679245 12.065387 12.865163 12.364981 39 H 8.196429 8.277196 9.579714 10.692818 10.636774 40 H 5.934632 6.204064 7.555328 8.545897 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914032 4.965436 4.031944 45 H 3.457133 4.471223 5.688212 6.113001 5.416575 46 H 3.348272 3.695836 4.802790 5.519159 5.292183 47 H 4.008166 4.731921 5.658271 5.991889 5.437158 48 H 2.668163 3.178416 3.940005 4.283140 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974552 4.164678 0.000000 34 H 4.434888 4.950594 4.913418 0.000000 35 H 2.795594 7.125432 4.725425 3.519432 0.000000 36 H 7.804274 8.852317 8.521421 5.292213 5.201299 37 H 9.091306 8.502443 9.252813 5.688018 6.804473 38 H 11.009237 9.259696 10.901106 7.068913 8.938564 39 H 9.471129 7.452603 9.514640 5.040304 8.089232 40 H 7.146267 6.508761 7.576440 2.788271 5.628604 41 H 3.371775 5.127280 4.112858 3.184807 4.515875 42 H 3.388295 7.785687 4.639517 6.936894 6.027647 43 H 2.134419 7.874717 3.947433 6.557148 4.532981 44 H 2.797409 5.164552 2.698692 3.628764 2.582697 45 H 4.098316 4.601371 3.800510 2.523076 3.094026 46 H 4.289816 7.314881 6.172592 2.630123 3.062831 47 H 4.443119 8.542944 6.760335 3.901396 2.515376 48 H 3.113497 7.776569 5.645934 3.730020 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259630 8.869277 10.176447 7.457804 5.543098 42 H 11.070242 12.230525 13.939303 11.678443 9.571275 43 H 9.653214 11.094001 13.090597 11.585119 9.263793 44 H 5.957532 7.007648 8.972087 8.261995 6.071065 45 H 4.828206 5.471308 7.275473 6.600896 4.537671 46 H 5.804932 6.862516 8.440019 6.354737 4.010053 47 H 5.388599 6.970188 8.868791 7.527635 5.132680 48 H 6.710716 8.106139 9.919350 8.072269 5.681553 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962647 4.503873 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524317 6.482465 6.128962 4.755614 4.375895 47 H 4.897000 6.912705 6.021865 4.917780 4.847730 48 H 3.518095 5.185988 4.624884 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722593 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9121820414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000049 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000243 -0.000003198 -0.000001409 2 9 -0.000001084 -0.000001358 -0.000000314 3 9 0.000001241 0.000003305 0.000001048 4 8 0.000000498 0.000000933 0.000000246 5 7 -0.000002576 0.000000829 0.000000902 6 7 -0.000002119 0.000001722 0.000001403 7 7 -0.000003204 0.000002072 0.000002127 8 7 0.000000547 -0.000001026 -0.000000848 9 7 0.000001119 0.000001149 0.000000014 10 6 -0.000002564 0.000002627 0.000001986 11 6 -0.000002819 0.000001233 0.000001384 12 6 -0.000001390 -0.000000410 0.000000326 13 6 -0.000000228 0.000000116 0.000000086 14 6 0.000000817 -0.000001205 -0.000000609 15 6 0.000002002 -0.000000843 -0.000000976 16 6 0.000000390 -0.000001724 -0.000000839 17 6 -0.000000003 -0.000002829 -0.000001208 18 6 0.000000444 -0.000001725 -0.000000850 19 6 0.000001089 0.000000876 -0.000000006 20 6 0.000000652 -0.000001066 -0.000000685 21 6 0.000000158 -0.000001705 -0.000000691 22 6 0.000000353 -0.000001171 -0.000000731 23 6 0.000001006 -0.000000008 -0.000000180 24 6 0.000001277 0.000000798 0.000000047 25 6 0.000001355 0.000000107 -0.000000327 26 6 0.000000193 0.000000458 0.000000107 27 6 0.000000629 0.000001678 0.000000631 28 6 0.000000591 0.000002117 0.000000746 29 6 0.000000322 0.000001391 0.000000441 30 6 -0.000000394 0.000000155 0.000000282 31 6 -0.000000402 -0.000000224 0.000000046 32 1 -0.000003063 0.000003217 0.000002380 33 1 -0.000002712 0.000000929 0.000001209 34 1 0.000000473 0.000000635 0.000000050 35 1 0.000000177 -0.000001849 -0.000000899 36 1 -0.000000059 -0.000003686 -0.000001571 37 1 -0.000000476 -0.000002594 -0.000000994 38 1 -0.000000140 -0.000001588 -0.000000655 39 1 0.000001929 0.000001652 0.000000114 40 1 0.000001644 0.000000618 -0.000000272 41 1 0.000000990 0.000002341 0.000000700 42 1 0.000000266 0.000001760 0.000000707 43 1 -0.000000823 -0.000000404 0.000000051 44 1 -0.000002000 -0.000000943 0.000000105 45 1 -0.000001659 -0.000000622 0.000000279 46 1 0.000002534 -0.000000152 -0.000000849 47 1 0.000002557 -0.000001744 -0.000001541 48 1 0.000002222 -0.000000647 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000103 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 3.82D-11 DEPred=-1.88D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 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 0.00158 0.00301 0.00345 0.00668 Eigenvalues --- 0.00924 0.01011 0.01227 0.01339 0.01628 Eigenvalues --- 0.01729 0.01812 0.01897 0.02099 0.02109 Eigenvalues --- 0.02151 0.02158 0.02188 0.02192 0.02202 Eigenvalues --- 0.02210 0.02217 0.02222 0.02231 0.02234 Eigenvalues --- 0.02247 0.02266 0.02270 0.02289 0.02372 Eigenvalues --- 0.02486 0.02526 0.02871 0.03675 0.04533 Eigenvalues --- 0.04782 0.05127 0.05256 0.05413 0.05571 Eigenvalues --- 0.05660 0.05954 0.06629 0.06946 0.07129 Eigenvalues --- 0.07649 0.08470 0.08592 0.09468 0.12687 Eigenvalues --- 0.15597 0.15695 0.15832 0.15959 0.15982 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16015 0.16051 0.16297 0.17247 0.17513 Eigenvalues --- 0.18916 0.19556 0.20868 0.22007 0.22140 Eigenvalues --- 0.22689 0.22887 0.23200 0.23601 0.23917 Eigenvalues --- 0.24145 0.24629 0.24855 0.24920 0.24965 Eigenvalues --- 0.25059 0.25222 0.25596 0.25973 0.26739 Eigenvalues --- 0.28002 0.29371 0.29632 0.30630 0.31212 Eigenvalues --- 0.33119 0.34070 0.34349 0.34542 0.34633 Eigenvalues --- 0.34699 0.34778 0.34914 0.35329 0.35415 Eigenvalues --- 0.35491 0.35537 0.35542 0.35581 0.35622 Eigenvalues --- 0.35632 0.35797 0.36058 0.36401 0.37537 Eigenvalues --- 0.38822 0.39141 0.39952 0.42177 0.42538 Eigenvalues --- 0.43124 0.43865 0.45815 0.45967 0.46511 Eigenvalues --- 0.46691 0.46971 0.47340 0.47375 0.47745 Eigenvalues --- 0.48069 0.49295 0.50299 0.51625 0.52558 Eigenvalues --- 0.53245 0.53682 0.54095 0.56191 0.60130 Eigenvalues --- 0.65272 0.68303 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.28050378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28813 0.71187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 -0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94486 0.00000 -0.00000 -0.00000 -0.00000 1.94486 A16 1.90322 0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 -0.00000 0.00000 0.00000 1.92759 A29 1.88702 -0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A36 1.90005 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.978508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.944522 6.662017 2 9 0 -2.015798 10.801317 2.890794 3 9 0 2.345701 9.537540 -0.061216 4 8 0 1.107286 8.410601 4.436678 5 7 0 1.135696 11.166797 5.059074 6 7 0 2.180035 10.896422 5.867495 7 7 0 2.709555 12.546000 4.417486 8 7 0 -0.482229 7.355818 6.490064 9 7 0 3.711497 4.228975 12.043234 10 6 0 3.096650 11.747653 5.447596 11 6 0 1.470331 12.146223 4.199432 12 6 0 -0.086450 10.391510 5.136536 13 6 0 -0.045278 9.172127 4.180288 14 6 0 -1.329660 8.305988 4.364296 15 6 0 -1.301592 7.077295 3.445347 16 6 0 -1.462156 7.859051 5.796981 17 6 0 -2.194883 7.254526 8.033970 18 6 0 -0.875729 7.013194 7.768933 19 6 0 2.937686 4.701939 11.323437 20 6 0 0.107752 6.425911 8.697055 21 6 0 -0.142673 6.375250 10.074501 22 6 0 0.779739 5.807910 10.939355 23 6 0 1.975794 5.288874 10.429611 24 6 0 2.242348 5.341957 9.057302 25 6 0 1.310389 5.908374 8.200347 26 6 0 0.058534 9.665423 2.742074 27 6 0 1.172694 9.356767 1.962724 28 6 0 1.261804 9.847903 0.669256 29 6 0 0.281001 10.645965 0.102857 30 6 0 -0.835397 10.960078 0.871450 31 6 0 -0.924258 10.467970 2.162715 32 1 0 4.075295 11.798880 5.903104 33 1 0 0.787186 12.529920 3.453928 34 1 0 0.980988 7.981505 5.302104 35 1 0 -2.195659 8.925395 4.117037 36 1 0 -2.751517 7.049291 8.936242 37 1 0 -1.056591 6.796920 10.478894 38 1 0 0.584847 5.771779 12.005105 39 1 0 3.171494 4.938752 8.670692 40 1 0 1.506070 5.947184 7.135058 41 1 0 1.964426 8.741268 2.369765 42 1 0 0.393622 11.009114 -0.911516 43 1 0 -1.635848 11.580391 0.485842 44 1 0 -0.933706 11.037863 4.901442 45 1 0 -0.172706 10.050772 6.169872 46 1 0 -0.412713 6.478414 3.654088 47 1 0 -2.188609 6.461774 3.609458 48 1 0 -1.281168 7.383909 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825028 0.000000 3 F 8.713412 5.416102 0.000000 4 O 4.662390 4.225983 4.799449 0.000000 5 N 5.454639 3.842776 5.507809 2.825739 0.000000 6 N 5.983094 5.145367 6.084704 3.062244 1.348069 7 N 7.641413 5.263427 5.407587 4.434993 2.188806 8 N 2.555611 5.213256 7.461660 2.802770 4.380522 9 N 9.344186 12.639808 13.287738 9.062428 10.175785 10 C 7.256714 5.793954 5.982937 4.014404 2.081750 11 C 6.585927 3.959091 5.071945 3.760713 1.345452 12 C 4.073118 2.988926 5.801831 2.416363 1.449383 13 C 4.022439 2.863565 4.882690 1.405014 2.479047 14 C 2.842269 2.978029 5.883040 2.440265 3.839912 15 C 3.722882 3.832227 5.625970 2.926284 5.026780 16 C 1.734531 4.172454 7.185790 2.959167 4.270190 17 C 1.717147 6.250125 9.558300 5.018102 5.937055 18 C 2.539683 6.280595 8.835223 4.121774 5.351783 19 C 8.189208 11.526009 12.383206 8.033180 9.180620 20 C 3.984727 7.574055 9.560228 4.805088 6.063627 21 C 4.697105 8.643165 10.905266 6.122916 7.053201 22 C 6.072068 9.875651 11.720706 7.011854 7.963798 23 C 6.755774 10.156456 11.324551 6.812836 8.006148 24 C 6.293491 9.271583 10.037977 5.661723 7.151172 25 C 4.977505 7.949576 9.082738 4.524112 6.127733 26 C 5.240045 2.369646 3.620210 2.355026 2.963595 27 C 6.417403 3.621397 2.346264 2.649520 3.586776 28 C 7.575378 4.072701 1.343409 4.035243 4.585399 29 C 7.800317 3.615523 2.349151 4.945867 5.056269 30 C 6.866704 2.344419 3.607335 4.794237 4.632941 31 C 5.546947 1.353764 4.062536 3.678430 3.622246 32 H 8.060511 6.868082 6.608954 4.737079 3.123004 33 H 6.736675 3.340944 4.872325 4.247005 2.134493 34 H 4.172172 4.769327 5.748816 0.974185 3.198293 35 H 2.833389 2.248356 6.201327 3.358070 4.124226 36 H 2.453228 7.153071 10.636130 6.081908 6.862704 37 H 4.418205 8.633339 11.409667 6.617757 7.299068 38 H 6.771834 10.729877 12.762353 8.032273 8.812320 39 H 7.120631 9.730616 9.903384 5.851629 7.481765 40 H 4.918041 7.347104 8.085914 3.675419 5.629498 41 H 6.583260 4.511923 2.586328 2.261892 3.715154 42 H 8.832785 4.506222 2.588272 5.988720 6.018595 43 H 7.288788 2.556386 4.508353 5.760335 5.363485 44 H 4.097201 2.295557 6.134611 3.359191 2.079399 45 H 3.530598 3.835708 6.740344 2.707860 2.047266 46 H 4.207360 4.673328 5.547124 2.579960 5.133468 47 H 3.480889 4.402042 6.595009 3.917288 5.940507 48 H 4.618698 3.530160 4.882205 3.304306 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473379 6.435919 0.000000 9 N 9.216289 11.328232 7.629036 0.000000 10 C 1.319504 1.359532 5.760497 10.020529 0.000000 11 C 2.201843 1.320244 5.657514 11.367975 2.088464 12 C 2.434377 3.602292 3.347253 10.005185 3.473904 13 C 3.282054 4.362154 2.970685 10.018684 4.255716 14 C 4.613883 5.856261 2.477872 10.049945 5.710588 15 C 5.707387 6.851358 3.165317 10.352181 6.720549 16 C 4.743011 6.424460 1.301486 8.885934 6.002167 17 C 6.090725 8.070451 2.308049 7.753289 7.407958 18 C 5.294584 7.395837 1.381209 6.860333 6.601780 19 C 8.289328 10.453397 6.488481 1.157837 9.175667 20 C 5.682098 7.908197 2.466499 5.386132 6.914726 21 C 6.598096 8.843935 3.731622 4.830842 7.795138 22 C 7.319669 9.573966 4.876964 3.508104 8.414751 23 C 7.231820 9.452510 5.082733 2.596118 8.233628 24 C 6.405532 8.581633 4.250844 3.508977 7.402213 25 C 5.574864 7.766967 2.869432 4.832545 6.698174 26 C 3.972957 4.258245 4.435553 11.375882 4.570086 27 C 4.316539 4.308017 5.219135 11.591224 4.643520 28 C 5.381843 4.839932 6.567644 12.920555 5.459693 29 C 6.074546 5.303209 7.225233 13.982799 6.140670 30 C 5.835867 5.258917 6.684627 13.812703 6.084602 31 C 4.852380 4.754661 5.348534 12.571394 5.347497 32 H 2.099454 2.151859 6.391897 9.753820 1.080675 33 H 3.230116 2.150397 6.131954 12.297702 3.149647 34 H 3.202206 4.960354 1.985885 8.184131 4.322159 35 H 5.108399 6.104111 3.321245 10.944198 6.143619 36 H 6.966909 8.969742 3.350733 7.705721 8.273228 37 H 6.967544 9.163867 4.068541 5.637035 8.189819 38 H 8.153334 10.391170 5.836395 3.486781 9.220691 39 H 6.658434 8.727737 4.893572 3.488470 7.533597 40 H 5.153243 7.237262 2.520636 5.648570 6.246832 41 H 4.114036 4.384560 4.988231 10.816147 4.448969 42 H 7.011345 6.010310 8.300426 14.993470 6.949108 43 H 6.632568 5.939087 7.431590 14.704106 6.858828 44 H 3.263227 3.972663 4.035468 10.906148 4.128663 45 H 2.518321 4.195766 2.731502 9.136561 3.753634 46 H 5.580351 6.866363 2.969416 9.614929 6.580060 47 H 6.621925 7.852562 3.465391 10.532105 7.697612 48 H 6.029999 6.830430 4.170245 11.310483 6.892946 11 12 13 14 15 11 C 0.000000 12 C 2.526014 0.000000 13 C 3.338066 1.550161 0.000000 14 C 4.755474 2.547808 1.560030 0.000000 15 C 5.826340 3.914168 2.550840 1.534583 0.000000 16 C 5.434288 2.956705 2.519009 1.506616 2.483366 17 C 7.215690 4.762487 4.811326 3.914165 4.678124 18 C 6.677823 4.354939 4.269544 3.670003 4.344981 19 C 10.407782 8.932769 8.938972 8.923511 9.256246 20 C 7.403188 5.333009 5.288317 4.936967 5.476403 21 C 8.391802 6.365297 6.524856 6.143543 6.766213 22 C 9.277806 7.445293 7.594972 7.343116 7.880573 23 C 9.278678 7.635863 7.630100 7.537709 7.919574 24 C 8.396008 6.803947 6.609743 6.600684 6.860390 25 C 7.412398 5.606835 5.352643 5.237718 5.549670 26 C 3.204908 2.506326 1.524001 2.531156 3.007149 27 C 3.587829 3.567803 2.536758 3.624012 3.676446 28 C 4.217570 4.697860 3.806899 4.769330 4.685505 29 C 4.521859 5.053483 4.347884 5.121483 5.139285 30 C 4.218861 4.367511 3.843107 4.414575 4.681698 31 C 3.563538 3.090530 2.553902 3.112150 3.644750 32 H 3.131929 4.459646 5.181414 6.616779 7.566033 33 H 1.081521 2.857832 3.534879 4.811591 5.839023 34 H 4.335921 2.641015 1.931133 2.514730 3.078200 35 H 4.880574 2.763626 2.165413 1.093049 2.160092 36 H 8.138801 5.719333 5.869349 4.950116 5.679172 37 H 8.627399 6.511762 6.807114 6.303979 7.043395 38 H 10.116627 8.304806 8.554951 8.274630 8.861855 39 H 8.650651 7.268909 6.959369 7.081223 7.203201 40 H 6.859101 5.126622 4.640863 4.613290 4.772220 41 H 3.896861 3.818954 2.739077 3.875387 3.820021 42 H 5.345476 6.098429 5.430803 6.173393 6.108618 43 H 4.874348 5.044108 4.688132 5.085064 5.398914 44 H 2.738736 1.091277 2.188684 2.812196 4.235759 45 H 3.312569 1.091479 2.178692 2.764583 4.187958 46 H 5.997276 4.197192 2.769113 2.164536 1.091942 47 H 6.785932 4.711036 3.502246 2.169954 1.092061 48 H 5.787794 4.239951 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609051 5.702502 0.000000 20 C 3.595682 2.535432 1.474296 4.228296 0.000000 21 C 4.715918 3.024642 2.501997 3.721347 1.400941 22 C 5.973047 4.402538 3.774237 2.455081 2.421033 23 C 6.315582 5.195906 4.264232 1.438281 2.790016 24 C 5.539748 4.939043 3.765014 2.455297 2.420998 25 C 4.155516 3.758555 2.487138 3.722536 1.400320 26 C 3.861080 6.236544 5.759903 10.323056 6.779282 27 C 4.887445 7.253966 6.587901 10.602149 7.421269 28 C 6.137512 8.538929 7.937886 11.949941 8.802694 29 C 6.574841 8.974097 8.561762 12.972695 9.575965 30 C 5.854063 8.178082 7.946999 12.753215 9.093311 31 C 4.505960 6.812661 6.585401 11.492630 7.752476 32 H 6.796829 8.031617 7.134195 9.002262 7.239913 33 H 5.689152 7.596006 7.198529 11.306242 8.075329 34 H 2.495767 4.251794 3.235780 7.130264 3.835115 35 H 2.120691 4.258424 4.328403 9.804132 5.703481 36 H 3.489000 1.079841 2.209636 6.601196 2.936193 37 H 4.817979 2.735464 2.724587 4.588730 2.160624 38 H 6.862050 5.069058 4.649683 2.673029 3.405687 39 H 6.185231 5.879306 4.636432 2.673537 3.405709 40 H 3.775719 4.026691 2.685357 4.598116 2.150420 41 H 4.926010 7.182860 6.340641 9.870747 6.988756 42 H 7.640074 10.040867 9.639959 13.998099 10.649512 43 H 6.487429 8.717790 8.630207 13.626583 9.850524 44 H 3.344562 5.071187 4.942047 9.817007 6.063119 45 H 2.570092 3.922124 3.504015 8.052564 4.427745 46 H 2.756715 4.791852 4.175203 8.555697 5.070025 47 H 2.695435 4.494976 4.396470 9.427693 5.581953 48 H 3.437628 5.711850 5.399790 10.230840 6.521926 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039292 9.088232 9.051426 7.958864 6.743538 27 C 8.741885 9.660679 9.427667 8.221673 7.128696 28 C 10.123759 11.046668 10.796252 9.572061 8.499387 29 C 10.855974 11.877929 11.756385 10.590631 9.437888 30 C 10.305177 11.424370 11.464022 10.394421 9.156246 31 C 8.941900 10.082121 10.177176 9.156349 7.889014 32 H 8.037882 8.492127 8.202277 7.416233 6.900730 33 H 9.087166 10.060670 10.124510 9.229416 8.163767 34 H 5.159306 6.045132 5.876328 4.760227 3.578573 35 H 6.797747 8.069432 8.394874 7.546069 6.169944 36 H 2.925069 4.245380 5.260864 5.279046 4.282792 37 H 1.084705 2.135948 3.387033 3.875673 3.403511 38 H 2.149580 1.084025 2.156413 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330717 9.134875 8.768139 7.507044 6.515269 42 H 11.935362 12.947770 12.800218 11.615154 10.482559 43 H 11.012059 12.183289 12.308765 11.288419 10.018267 44 H 7.009011 8.169743 8.489801 7.733165 6.498491 45 H 5.362508 6.454224 6.740705 6.028489 4.845808 46 H 6.426917 7.412600 7.282011 6.126631 4.895150 47 H 6.781602 7.935113 8.076660 7.111004 5.798750 48 H 7.826564 8.927496 8.917243 7.806549 6.524594 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538784 5.469516 6.254216 7.026290 7.080680 33 H 3.040233 3.527209 3.895238 3.877524 3.430215 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742179 4.021560 4.969131 5.020741 4.064982 36 H 7.287541 8.327895 9.606354 10.008042 9.165514 37 H 8.326476 9.167753 10.531498 11.147486 10.473004 38 H 10.061869 10.679285 12.065427 12.865205 12.365024 39 H 8.196369 8.277132 9.579649 10.692756 10.636717 40 H 5.934558 6.203986 7.555255 8.545829 8.357295 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166069 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744267 3.987364 4.914028 4.965432 4.031942 45 H 3.457133 4.471223 5.688211 6.113000 5.416574 46 H 3.348264 3.695829 4.802780 5.519145 5.292170 47 H 4.008163 4.731921 5.658269 5.991884 5.437151 48 H 2.668159 3.178418 3.940004 4.283131 3.913502 31 32 33 34 35 31 C 0.000000 32 H 6.384149 0.000000 33 H 2.974543 4.164678 0.000000 34 H 4.434888 4.950584 4.913389 0.000000 35 H 2.795598 7.125434 4.725428 3.519432 0.000000 36 H 7.804288 8.852337 8.521471 5.292218 5.201297 37 H 9.091367 8.502571 9.252943 5.688069 6.804492 38 H 11.009280 9.259783 10.901194 7.068949 8.938575 39 H 9.471072 7.452366 9.514483 5.040243 8.089218 40 H 7.146201 6.508531 7.576274 2.788171 5.628587 41 H 3.371775 5.127304 4.112808 3.184808 4.515879 42 H 3.388295 7.785724 4.639488 6.936893 6.027653 43 H 2.134419 7.874746 3.947434 6.557148 4.532986 44 H 2.797408 5.164549 2.698703 3.628761 2.582699 45 H 4.098315 4.601364 3.800515 2.523073 3.094018 46 H 4.289805 7.314893 6.172565 2.630142 3.062831 47 H 4.443113 8.542950 6.760321 3.901408 2.515376 48 H 3.113484 7.776587 5.645908 3.730036 2.484038 36 37 38 39 40 36 H 0.000000 37 H 2.305697 0.000000 38 H 4.709700 2.464661 0.000000 39 H 6.293406 4.959747 4.301510 0.000000 40 H 4.752468 4.297735 4.959514 2.479666 0.000000 41 H 8.259632 8.869329 10.176486 7.457736 5.543014 42 H 11.070250 12.230582 13.939345 11.678381 9.571209 43 H 9.653230 11.094063 13.090641 11.585063 9.263733 44 H 5.957579 7.007758 8.972161 8.261906 6.070961 45 H 4.828246 5.471424 7.275549 6.600798 4.537545 46 H 5.804916 6.862507 8.440020 6.354795 4.010123 47 H 5.388569 6.970146 8.868768 7.527709 5.132769 48 H 6.710698 8.106133 9.919353 8.072310 5.681597 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529370 0.000000 44 H 4.481396 5.962642 4.503872 0.000000 45 H 4.552246 7.168347 6.065370 1.778310 0.000000 46 H 3.524314 6.482450 6.128949 4.755618 4.375902 47 H 4.897002 6.912700 6.021857 4.917783 4.847731 48 H 3.518104 5.185979 4.624868 4.443370 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360621 0.0722595 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9122673751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000035 -0.000019 0.000026 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2923 2749. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 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 0.000000295 -0.000003263 -0.000001470 2 9 -0.000001085 -0.000001283 -0.000000224 3 9 0.000001179 0.000003321 0.000001050 4 8 0.000000553 0.000000873 0.000000450 5 7 -0.000003016 0.000000921 0.000001138 6 7 -0.000001969 0.000001753 0.000001373 7 7 -0.000003360 0.000002324 0.000002623 8 7 0.000000601 -0.000001056 -0.000000709 9 7 0.000000985 0.000001269 -0.000000118 10 6 -0.000002277 0.000002408 0.000001566 11 6 -0.000002951 0.000000892 0.000001300 12 6 -0.000000896 -0.000000502 0.000000075 13 6 -0.000000508 0.000000074 0.000000353 14 6 0.000001329 -0.000000837 -0.000000556 15 6 0.000001824 -0.000000896 -0.000000875 16 6 0.000000115 -0.000001914 -0.000000694 17 6 -0.000000083 -0.000002946 -0.000001083 18 6 0.000000504 -0.000001595 -0.000001170 19 6 0.000001497 0.000000627 0.000000369 20 6 0.000000538 -0.000001067 -0.000000404 21 6 0.000000158 -0.000001643 -0.000000910 22 6 0.000000210 -0.000001020 -0.000000769 23 6 0.000000891 0.000000042 -0.000000105 24 6 0.000001041 0.000000903 -0.000000415 25 6 0.000001470 -0.000000060 -0.000000352 26 6 0.000000213 0.000000462 -0.000000149 27 6 0.000000749 0.000001530 0.000000645 28 6 0.000000499 0.000002159 0.000000682 29 6 0.000000443 0.000001457 0.000000354 30 6 -0.000000308 0.000000109 0.000000386 31 6 -0.000000511 -0.000000203 -0.000000155 32 1 -0.000003029 0.000003203 0.000002400 33 1 -0.000002678 0.000001118 0.000001194 34 1 0.000000438 0.000000670 -0.000000091 35 1 0.000000147 -0.000001823 -0.000000947 36 1 0.000000016 -0.000003730 -0.000001544 37 1 -0.000000442 -0.000002488 -0.000000989 38 1 -0.000000077 -0.000001544 -0.000000567 39 1 0.000001996 0.000001569 0.000000152 40 1 0.000001603 0.000000582 -0.000000271 41 1 0.000000928 0.000002377 0.000000718 42 1 0.000000289 0.000001753 0.000000745 43 1 -0.000000865 -0.000000393 0.000000105 44 1 -0.000002151 -0.000000952 0.000000015 45 1 -0.000001735 -0.000000621 0.000000320 46 1 0.000002585 -0.000000107 -0.000000852 47 1 0.000002576 -0.000001769 -0.000001550 48 1 0.000002271 -0.000000682 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001395 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 0.000000123 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 6.91D-11 DEPred=-3.98D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00167 0.00292 0.00337 0.00674 Eigenvalues --- 0.00835 0.00985 0.01290 0.01329 0.01646 Eigenvalues --- 0.01724 0.01806 0.01890 0.02096 0.02103 Eigenvalues --- 0.02151 0.02159 0.02191 0.02195 0.02202 Eigenvalues --- 0.02210 0.02213 0.02220 0.02231 0.02234 Eigenvalues --- 0.02244 0.02261 0.02268 0.02288 0.02388 Eigenvalues --- 0.02465 0.02490 0.02855 0.03681 0.04517 Eigenvalues --- 0.04734 0.05101 0.05222 0.05437 0.05566 Eigenvalues --- 0.05663 0.05939 0.06609 0.06904 0.07184 Eigenvalues --- 0.07616 0.08449 0.08576 0.09424 0.12658 Eigenvalues --- 0.15437 0.15688 0.15802 0.15982 0.15985 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16017 0.16058 0.16205 0.17208 0.17309 Eigenvalues --- 0.18930 0.19539 0.20545 0.22016 0.22201 Eigenvalues --- 0.22793 0.22950 0.23169 0.23591 0.24136 Eigenvalues --- 0.24284 0.24666 0.24805 0.24946 0.24964 Eigenvalues --- 0.25055 0.25189 0.25585 0.25953 0.26665 Eigenvalues --- 0.28051 0.29395 0.29662 0.30607 0.31276 Eigenvalues --- 0.33190 0.34154 0.34435 0.34552 0.34629 Eigenvalues --- 0.34706 0.34876 0.34963 0.35318 0.35411 Eigenvalues --- 0.35493 0.35529 0.35544 0.35578 0.35595 Eigenvalues --- 0.35637 0.35800 0.36076 0.36405 0.37376 Eigenvalues --- 0.38935 0.39040 0.40185 0.42255 0.42559 Eigenvalues --- 0.43098 0.43716 0.45817 0.46125 0.46539 Eigenvalues --- 0.46922 0.47002 0.47326 0.47438 0.47770 Eigenvalues --- 0.48077 0.49614 0.50251 0.51759 0.52316 Eigenvalues --- 0.53020 0.53688 0.54108 0.56102 0.60120 Eigenvalues --- 0.65040 0.68101 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.06068146D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41490 0.58510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-7.195551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.944649 6.662065 2 9 0 -2.015815 10.801268 2.890753 3 9 0 2.345747 9.537554 -0.061189 4 8 0 1.107311 8.410653 4.436711 5 7 0 1.135641 11.166863 5.059063 6 7 0 2.179982 10.896530 5.867495 7 7 0 2.709467 12.546098 4.417464 8 7 0 -0.482218 7.355802 6.490067 9 7 0 3.711443 4.228780 12.043183 10 6 0 3.096578 11.747777 5.447588 11 6 0 1.470256 12.146283 4.199407 12 6 0 -0.086484 10.391543 5.136524 13 6 0 -0.045269 9.172147 4.180296 14 6 0 -1.329632 8.305980 4.364303 15 6 0 -1.301517 7.077266 3.445382 16 6 0 -1.462135 7.859072 5.796995 17 6 0 -2.194842 7.254642 8.034017 18 6 0 -0.875708 7.013229 7.768952 19 6 0 2.937645 4.701789 11.323400 20 6 0 0.107760 6.425904 8.697061 21 6 0 -0.142619 6.375314 10.074518 22 6 0 0.779777 5.807928 10.939359 23 6 0 1.975770 5.288774 10.429589 24 6 0 2.242279 5.341787 9.057269 25 6 0 1.310336 5.908251 8.200327 26 6 0 0.058547 9.665423 2.742074 27 6 0 1.172723 9.356783 1.962742 28 6 0 1.261834 9.847900 0.669266 29 6 0 0.281017 10.645926 0.102843 30 6 0 -0.835397 10.960024 0.871419 31 6 0 -0.924259 10.467935 2.162692 32 1 0 4.075218 11.799039 5.903103 33 1 0 0.787107 12.529952 3.453892 34 1 0 0.981001 7.981541 5.302127 35 1 0 -2.195643 8.925359 4.117016 36 1 0 -2.751465 7.049454 8.936306 37 1 0 -1.056488 6.797076 10.478929 38 1 0 0.584921 5.771851 12.005117 39 1 0 3.171378 4.938490 8.670639 40 1 0 1.505980 5.947006 7.135029 41 1 0 1.964467 8.741312 2.369803 42 1 0 0.393639 11.009061 -0.911535 43 1 0 -1.635861 11.580308 0.485792 44 1 0 -0.933755 11.037869 4.901410 45 1 0 -0.172742 10.050819 6.169865 46 1 0 -0.412626 6.478413 3.654153 47 1 0 -2.188520 6.461726 3.609492 48 1 0 -1.281081 7.383855 2.397189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824980 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662368 4.225984 4.799451 0.000000 5 N 5.454542 3.842773 5.507812 2.825742 0.000000 6 N 5.983003 5.145365 6.084701 3.062245 1.348069 7 N 7.641315 5.263418 5.407584 4.434995 2.188806 8 N 2.555610 5.213273 7.461660 2.802781 4.380573 9 N 9.344183 12.639860 13.287739 9.062449 10.175936 10 C 7.256620 5.793949 5.982930 4.014406 2.081751 11 C 6.585829 3.959083 5.071945 3.760715 1.345452 12 C 4.073025 2.988927 5.801833 2.416362 1.449382 13 C 4.022402 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883040 2.440264 3.839911 15 C 3.722941 3.832235 5.625975 2.926278 5.026779 16 C 1.734530 4.172448 7.185790 2.959166 4.270183 17 C 1.717148 6.250101 9.558294 5.018085 5.936997 18 C 2.539682 6.280598 8.835219 4.121770 5.351794 19 C 8.189206 11.526055 12.383207 8.033199 9.180758 20 C 3.984725 7.574074 9.560225 4.805093 6.063684 21 C 4.697107 8.643171 10.905241 6.122891 7.053203 22 C 6.072069 9.875669 11.720683 7.011839 7.963837 23 C 6.755771 10.156496 11.324550 6.812851 8.006266 24 C 6.293485 9.271635 10.037999 5.661770 7.151350 25 C 4.977499 7.949621 9.082761 4.524162 6.127892 26 C 5.240018 2.369647 3.620210 2.355026 2.963595 27 C 6.417388 3.621397 2.346265 2.649522 3.586777 28 C 7.575364 4.072701 1.343409 4.035244 4.585401 29 C 7.800297 3.615524 2.349150 4.945869 5.056271 30 C 6.866675 2.344419 3.607334 4.794238 4.632941 31 C 5.546913 1.353764 4.062536 3.678430 3.622245 32 H 8.060421 6.868077 6.608946 4.737081 3.123006 33 H 6.736579 3.340935 4.872330 4.247009 2.134494 34 H 4.172145 4.769328 5.748814 0.974185 3.198323 35 H 2.833385 2.248354 6.201322 3.358069 4.124226 36 H 2.453230 7.153041 10.636123 6.081888 6.862627 37 H 4.418210 8.633324 11.409623 6.617707 7.299001 38 H 6.771837 10.729888 12.762318 8.032243 8.812327 39 H 7.120625 9.730685 9.903427 5.851704 7.482001 40 H 4.918031 7.347161 8.085963 3.675516 5.629715 41 H 6.583251 4.511924 2.586329 2.261894 3.715154 42 H 8.832768 4.506222 2.588271 5.988721 6.018597 43 H 7.288755 2.556385 4.508353 5.760336 5.363485 44 H 4.097095 2.295556 6.134612 3.359190 2.079397 45 H 3.530490 3.835710 6.740346 2.707859 2.047267 46 H 4.207416 4.673336 5.547137 2.579953 5.133465 47 H 3.480984 4.402049 6.595013 3.917283 5.940506 48 H 4.618752 3.530177 4.882205 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473439 6.435970 0.000000 9 N 9.216473 11.328430 7.629034 0.000000 10 C 1.319504 1.359532 5.760555 10.020741 0.000000 11 C 2.201843 1.320244 5.657560 11.368139 2.088465 12 C 2.434378 3.602291 3.347298 10.005290 3.473905 13 C 3.282054 4.362152 2.970703 10.018720 4.255714 14 C 4.613884 5.856258 2.477866 10.049935 5.710588 15 C 5.707384 6.851355 3.165270 10.352091 6.720546 16 C 4.743009 6.424452 1.301486 8.885931 6.002164 17 C 6.090669 8.070391 2.308050 7.753286 7.407901 18 C 5.294601 7.395850 1.381209 6.860332 6.601797 19 C 8.289497 10.453574 6.488479 1.157837 9.175858 20 C 5.682169 7.908263 2.466497 5.386131 6.914799 21 C 6.598099 8.843938 3.731618 4.830843 7.795142 22 C 7.319716 9.574015 4.876961 3.508105 8.414804 23 C 7.231966 9.452657 5.082731 2.596118 8.233789 24 C 6.405756 8.581851 4.250843 3.508976 7.402455 25 C 5.575062 7.767152 2.869433 4.832544 6.698381 26 C 3.972955 4.258239 4.435564 11.375911 4.570081 27 C 4.316536 4.308012 5.219141 11.591238 4.643514 28 C 5.381840 4.839927 6.567647 12.920567 5.459686 29 C 6.074543 5.303204 7.225238 13.982821 6.140664 30 C 5.835865 5.258910 6.684636 13.812737 6.084596 31 C 4.852378 4.754653 5.348546 12.571432 5.347492 32 H 2.099454 2.151859 6.391956 9.754062 1.080675 33 H 3.230116 2.150396 6.131996 12.297850 3.149648 34 H 3.202243 4.960384 1.985890 8.184153 4.322194 35 H 5.108403 6.104107 3.321250 10.944205 6.143620 36 H 6.966833 8.969660 3.350734 7.705716 8.273149 37 H 6.967466 9.163789 4.068535 5.637038 8.189737 38 H 8.153340 10.391179 5.836392 3.486783 9.220700 39 H 6.658733 8.728033 4.893573 3.488467 7.533926 40 H 5.153514 7.237511 2.520637 5.648569 6.247112 41 H 4.114032 4.384556 4.988234 10.816152 4.448962 42 H 7.011343 6.010305 8.300430 14.993490 6.949102 43 H 6.632566 5.939080 7.431599 14.704146 6.858822 44 H 3.263228 3.972661 4.035509 10.906258 4.128664 45 H 2.518326 4.195767 2.731560 9.136678 3.753639 46 H 5.580345 6.866361 2.969354 9.614812 6.580055 47 H 6.621923 7.852559 3.465335 10.531986 7.697610 48 H 6.029997 6.830427 4.170205 11.310392 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338063 1.550160 0.000000 14 C 4.755470 2.547806 1.560030 0.000000 15 C 5.826338 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956695 2.519006 1.506616 2.483365 17 C 7.215631 4.762434 4.811305 3.914166 4.678147 18 C 6.677832 4.354946 4.269544 3.669998 4.344959 19 C 10.407930 8.932865 8.939006 8.923501 9.256162 20 C 7.403245 5.333052 5.288331 4.936960 5.476355 21 C 8.391804 6.365298 6.524845 6.143535 6.766182 22 C 9.277848 7.445322 7.594972 7.343108 7.880525 23 C 9.278801 7.635947 7.630129 7.537700 7.919499 24 C 8.396190 6.804073 6.609796 6.600675 6.860294 25 C 7.412556 5.606951 5.352695 5.237711 5.549582 26 C 3.204904 2.506327 1.524001 2.531156 3.007154 27 C 3.587828 3.567804 2.536758 3.624012 3.676450 28 C 4.217570 4.697861 3.806900 4.769330 4.685510 29 C 4.521857 5.053485 4.347885 5.121482 5.139292 30 C 4.218857 4.367513 3.843107 4.414573 4.681706 31 C 3.563533 3.090531 2.553902 3.112149 3.644757 32 H 3.131930 4.459647 5.181413 6.616780 7.566030 33 H 1.081521 2.857833 3.534878 4.811588 5.839025 34 H 4.335948 2.641033 1.931135 2.514717 3.078165 35 H 4.880569 2.763629 2.165413 1.093049 2.160093 36 H 8.138723 5.719268 5.869323 4.950119 5.679204 37 H 8.627332 6.511712 6.807078 6.303971 7.043388 38 H 10.116636 8.304812 8.554939 8.274622 8.861818 39 H 8.650897 7.269072 6.959444 7.081215 7.203087 40 H 6.859314 5.126779 4.640944 4.613283 4.772108 41 H 3.896861 3.818953 2.739077 3.875388 3.820023 42 H 5.345475 6.098431 5.430804 6.173393 6.108625 43 H 4.874344 5.044110 4.688132 5.085061 5.398921 44 H 2.738734 1.091277 2.188682 2.812191 4.235757 45 H 3.312570 1.091479 2.178692 2.764582 4.187954 46 H 5.997274 4.197187 2.769112 2.164535 1.091942 47 H 6.785929 4.711034 3.502245 2.169954 1.092060 48 H 5.787795 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715915 3.024645 2.501997 3.721347 1.400941 22 C 5.973045 4.402539 3.774236 2.455082 2.421033 23 C 6.315580 5.195904 4.264231 1.438281 2.790014 24 C 5.539746 4.939038 3.765012 2.455297 2.420997 25 C 4.155514 3.758550 2.487136 3.722536 1.400321 26 C 3.861077 6.236528 5.759902 10.323082 6.779291 27 C 4.887445 7.253956 6.587898 10.602162 7.421271 28 C 6.137511 8.538919 7.937883 11.949952 8.802695 29 C 6.574839 8.974085 8.561759 12.972715 9.575969 30 C 5.854059 8.178065 7.946998 12.753245 9.093320 31 C 4.505956 6.812642 6.585401 11.492664 7.752488 32 H 6.796828 8.031561 7.134215 9.002480 7.239993 33 H 5.689142 7.595950 7.198537 11.306375 8.075379 34 H 2.495757 4.251774 3.235772 7.130284 3.835119 35 H 2.120692 4.258426 4.328407 9.804140 5.703486 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817975 2.735473 2.724588 4.588732 2.160623 38 H 6.862048 5.069062 4.649683 2.673029 3.405687 39 H 6.185230 5.879299 4.636430 2.673536 3.405709 40 H 3.775716 4.026682 2.685354 4.598117 2.150420 41 H 4.926012 7.182852 6.340637 9.870751 6.988753 42 H 7.640072 10.040856 9.639957 13.998117 10.649515 43 H 6.487423 8.717771 8.630206 13.626618 9.850535 44 H 3.344548 5.071130 4.942053 9.817108 6.063163 45 H 2.570082 3.922060 3.504025 8.052674 4.427800 46 H 2.756712 4.791872 4.175170 8.555586 5.069959 47 H 2.695437 4.495017 4.396446 9.427583 5.581894 48 H 3.437629 5.711872 5.399771 10.230755 6.521881 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039280 9.088230 9.051447 7.958907 6.743578 27 C 8.741865 9.660664 9.427677 8.221707 7.128730 28 C 10.123739 11.046653 10.796260 9.572090 8.499415 29 C 10.855961 11.877923 11.756401 10.590665 9.437919 30 C 10.305170 11.424373 11.464047 10.394461 9.156281 31 C 8.941896 10.082127 10.177204 9.156394 7.889054 32 H 8.037887 8.492185 8.202457 7.416504 6.900956 33 H 9.087169 10.060710 10.124621 9.229576 8.163905 34 H 5.159283 6.045119 5.876345 4.760274 3.578625 35 H 6.797754 8.069440 8.394881 7.546074 6.169948 36 H 2.925075 4.245383 5.260860 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330690 9.134852 8.768141 7.507073 6.515300 42 H 11.935348 12.947763 12.800231 11.615184 10.482587 43 H 11.012057 12.183297 12.308793 11.288460 10.018301 44 H 7.009019 8.169779 8.489888 7.733285 6.498598 45 H 5.362514 6.454261 6.740803 6.028632 4.845943 46 H 6.426867 7.412530 7.281910 6.126507 4.895036 47 H 6.781573 7.935060 8.076562 7.110872 5.798628 48 H 7.826533 8.927448 8.917168 7.806456 6.524511 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538779 5.469510 6.254208 7.026282 7.080674 33 H 3.040232 3.527213 3.895242 3.877526 3.430213 34 H 3.200040 3.616565 5.002555 5.884002 5.639312 35 H 2.742176 4.021556 4.969125 5.020735 4.064976 36 H 7.287521 8.327882 9.606342 10.008028 9.165494 37 H 8.326442 9.167711 10.531459 11.147454 10.472978 38 H 10.061856 10.679258 12.065401 12.865189 12.365018 39 H 8.196432 8.277187 9.579699 10.692808 10.636774 40 H 5.934622 6.204047 7.555307 8.545878 8.357345 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744267 3.987364 4.914029 4.965434 4.031943 45 H 3.457134 4.471225 5.688213 6.113003 5.416577 46 H 3.348272 3.695838 4.802792 5.519158 5.292181 47 H 4.008166 4.731923 5.658272 5.991889 5.437156 48 H 2.668164 3.178419 3.940006 4.283140 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384144 0.000000 33 H 2.974540 4.164679 0.000000 34 H 4.434888 4.950620 4.913412 0.000000 35 H 2.795593 7.125436 4.725423 3.519424 0.000000 36 H 7.804264 8.852258 8.521397 5.292196 5.201299 37 H 9.091342 8.502483 9.252884 5.688022 6.804498 38 H 11.009277 9.259791 10.901205 7.068924 8.938584 39 H 9.471135 7.452738 9.514699 5.040316 8.089222 40 H 7.146258 6.508833 7.576459 2.788273 5.628588 41 H 3.371775 5.127297 4.112812 3.184805 4.515877 42 H 3.388295 7.785716 4.639490 6.936892 6.027646 43 H 2.134419 7.874740 3.947431 6.557147 4.532979 44 H 2.797408 5.164551 2.698701 3.628775 2.582699 45 H 4.098317 4.601369 3.800516 2.523095 3.094023 46 H 4.289815 7.314887 6.172568 2.630096 3.062831 47 H 4.443118 8.542949 6.760321 3.901373 2.515376 48 H 3.113497 7.776581 5.645913 3.730000 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305716 0.000000 38 H 4.709707 2.464662 0.000000 39 H 6.293394 4.959748 4.301510 0.000000 40 H 4.752454 4.297734 4.959514 2.479668 0.000000 41 H 8.259622 8.869281 10.176449 7.457790 5.543080 42 H 11.070236 12.230550 13.939327 11.678430 9.571254 43 H 9.653206 11.094042 13.090641 11.585121 9.263780 44 H 5.957508 7.007717 8.972178 8.262059 6.071099 45 H 4.828167 5.471369 7.275561 6.600978 4.537723 46 H 5.804946 6.862483 8.439960 6.354650 4.009980 47 H 5.388625 6.970159 8.868733 7.527547 5.132609 48 H 6.710730 8.106125 9.919314 8.072197 5.681493 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481395 5.962645 4.503873 0.000000 45 H 4.552246 7.168350 6.065372 1.778310 0.000000 46 H 3.524321 6.482464 6.128960 4.755614 4.375893 47 H 4.897004 6.912705 6.021862 4.917781 4.847727 48 H 3.518099 5.185987 4.624882 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722586 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112545449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000067 0.000042 -0.000042 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3174 2670. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000059 -0.000003307 -0.000001489 2 9 -0.000000986 -0.000001367 -0.000000270 3 9 0.000001249 0.000003256 0.000001070 4 8 0.000000542 0.000001065 0.000000304 5 7 -0.000002109 0.000000668 0.000001172 6 7 -0.000002315 0.000001405 0.000001371 7 7 -0.000003072 0.000002429 0.000002057 8 7 0.000000620 -0.000000929 -0.000000624 9 7 0.000001322 0.000001264 0.000000230 10 6 -0.000002935 0.000002552 0.000001766 11 6 -0.000002606 0.000001451 0.000001483 12 6 -0.000001497 -0.000000159 0.000000268 13 6 -0.000000113 -0.000000221 -0.000000079 14 6 0.000000578 -0.000000907 -0.000000684 15 6 0.000001979 -0.000000947 -0.000001029 16 6 0.000000481 -0.000001806 -0.000000928 17 6 0.000000145 -0.000003032 -0.000001459 18 6 0.000000453 -0.000001704 -0.000000747 19 6 0.000001101 0.000000575 -0.000000036 20 6 0.000000570 -0.000001064 -0.000000620 21 6 0.000000070 -0.000001714 -0.000000788 22 6 0.000000191 -0.000001025 -0.000000499 23 6 0.000000940 0.000000155 -0.000000259 24 6 0.000001478 0.000000652 -0.000000180 25 6 0.000001215 0.000000160 -0.000000366 26 6 -0.000000063 0.000000532 0.000000188 27 6 0.000000583 0.000001681 0.000000546 28 6 0.000000763 0.000002132 0.000000682 29 6 0.000000179 0.000001408 0.000000590 30 6 -0.000000390 0.000000241 0.000000207 31 6 -0.000000419 -0.000000249 -0.000000005 32 1 -0.000003094 0.000003139 0.000002310 33 1 -0.000002812 0.000000956 0.000001269 34 1 0.000000606 0.000000547 0.000000175 35 1 0.000000197 -0.000001878 -0.000000853 36 1 -0.000000027 -0.000003605 -0.000001598 37 1 -0.000000382 -0.000002597 -0.000001026 38 1 -0.000000094 -0.000001544 -0.000000636 39 1 0.000001936 0.000001664 0.000000150 40 1 0.000001630 0.000000591 -0.000000223 41 1 0.000001014 0.000002238 0.000000680 42 1 0.000000285 0.000001786 0.000000682 43 1 -0.000000744 -0.000000390 0.000000079 44 1 -0.000002108 -0.000000991 0.000000229 45 1 -0.000001581 -0.000000630 0.000000187 46 1 0.000002536 -0.000000186 -0.000000826 47 1 0.000002562 -0.000001725 -0.000001544 48 1 0.000002182 -0.000000569 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003605 RMS 0.000001384 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 0.000000065 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -8.09D-11 DEPred=-7.20D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00189 0.00284 0.00336 0.00694 Eigenvalues --- 0.00838 0.01000 0.01273 0.01381 0.01639 Eigenvalues --- 0.01751 0.01811 0.01887 0.02089 0.02101 Eigenvalues --- 0.02151 0.02157 0.02190 0.02194 0.02201 Eigenvalues --- 0.02209 0.02211 0.02224 0.02229 0.02234 Eigenvalues --- 0.02246 0.02263 0.02268 0.02286 0.02395 Eigenvalues --- 0.02456 0.02489 0.02848 0.03694 0.04523 Eigenvalues --- 0.04766 0.05090 0.05257 0.05462 0.05565 Eigenvalues --- 0.05662 0.05953 0.06610 0.06872 0.07387 Eigenvalues --- 0.07633 0.08446 0.08589 0.09499 0.12669 Eigenvalues --- 0.15306 0.15611 0.15856 0.15972 0.15985 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16016 0.16060 0.16200 0.16849 0.17333 Eigenvalues --- 0.18918 0.19666 0.20810 0.22027 0.22072 Eigenvalues --- 0.22617 0.22919 0.23224 0.23607 0.23977 Eigenvalues --- 0.24326 0.24663 0.24860 0.24893 0.24969 Eigenvalues --- 0.25049 0.25220 0.25524 0.25958 0.26399 Eigenvalues --- 0.28159 0.29368 0.29659 0.30647 0.31280 Eigenvalues --- 0.33199 0.34074 0.34416 0.34549 0.34635 Eigenvalues --- 0.34694 0.34859 0.34971 0.35324 0.35414 Eigenvalues --- 0.35494 0.35531 0.35544 0.35578 0.35589 Eigenvalues --- 0.35637 0.35799 0.36068 0.36387 0.37382 Eigenvalues --- 0.38966 0.39169 0.40097 0.42264 0.42548 Eigenvalues --- 0.43089 0.43725 0.45807 0.46013 0.46528 Eigenvalues --- 0.46784 0.46964 0.47335 0.47565 0.47759 Eigenvalues --- 0.48072 0.49652 0.50333 0.51693 0.52372 Eigenvalues --- 0.53016 0.53649 0.54118 0.56138 0.60094 Eigenvalues --- 0.65083 0.67777 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.09340286D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77010 0.22990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 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-0.00021 D98 -3.13411 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.685442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.944558 6.662025 2 9 0 -2.015801 10.801297 2.890785 3 9 0 2.345725 9.537565 -0.061202 4 8 0 1.107300 8.410615 4.436688 5 7 0 1.135667 11.166819 5.059077 6 7 0 2.180020 10.896450 5.867480 7 7 0 2.709494 12.546061 4.417492 8 7 0 -0.482225 7.355797 6.490056 9 7 0 3.711474 4.228914 12.043223 10 6 0 3.096616 11.747703 5.447583 11 6 0 1.470275 12.146264 4.199446 12 6 0 -0.086465 10.391509 5.136537 13 6 0 -0.045272 9.172127 4.180290 14 6 0 -1.329645 8.305973 4.364291 15 6 0 -1.301551 7.077274 3.445349 16 6 0 -1.462148 7.859043 5.796976 17 6 0 -2.194867 7.254562 8.033980 18 6 0 -0.875721 7.013199 7.768933 19 6 0 2.937667 4.701891 11.323429 20 6 0 0.107754 6.425904 8.697053 21 6 0 -0.142628 6.375334 10.074510 22 6 0 0.779778 5.807980 10.939363 23 6 0 1.975782 5.288840 10.429605 24 6 0 2.242292 5.341833 9.057284 25 6 0 1.310341 5.908265 8.200331 26 6 0 0.058543 9.665424 2.742076 27 6 0 1.172710 9.356780 1.962732 28 6 0 1.261821 9.847917 0.669264 29 6 0 0.281013 10.645967 0.102860 30 6 0 -0.835393 10.960069 0.871446 31 6 0 -0.924255 10.467960 2.162712 32 1 0 4.075265 11.798940 5.903081 33 1 0 0.787114 12.529963 3.453956 34 1 0 0.980998 7.981508 5.302107 35 1 0 -2.195649 8.925368 4.117018 36 1 0 -2.751495 7.049347 8.936260 37 1 0 -1.056504 6.797087 10.478911 38 1 0 0.584921 5.771920 12.005122 39 1 0 3.171401 4.938548 8.670664 40 1 0 1.505987 5.947007 7.135033 41 1 0 1.964447 8.741290 2.369778 42 1 0 0.393635 11.009117 -0.911513 43 1 0 -1.635849 11.580372 0.485835 44 1 0 -0.933732 11.037847 4.901442 45 1 0 -0.172716 10.050770 6.169874 46 1 0 -0.412667 6.478406 3.654105 47 1 0 -2.188561 6.461744 3.609454 48 1 0 -1.281117 7.383882 2.397162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825003 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662382 4.225984 4.799451 0.000000 5 N 5.454595 3.842765 5.507809 2.825745 0.000000 6 N 5.983064 5.145356 6.084678 3.062234 1.348069 7 N 7.641368 5.263407 5.407594 4.435009 2.188806 8 N 2.555611 5.213260 7.461662 2.802776 4.380543 9 N 9.344183 12.639818 13.287745 9.062434 10.175834 10 C 7.256680 5.793937 5.982914 4.014405 2.081751 11 C 6.585877 3.959073 5.071966 3.760733 1.345452 12 C 4.073074 2.988924 5.801833 2.416362 1.449383 13 C 4.022422 2.863565 4.882691 1.405013 2.479047 14 C 2.842271 2.978031 5.883039 2.440265 3.839912 15 C 3.722910 3.832236 5.625972 2.926279 5.026780 16 C 1.734530 4.172450 7.185791 2.959169 4.270189 17 C 1.717148 6.250108 9.558298 5.018095 5.937024 18 C 2.539683 6.280589 8.835223 4.121772 5.351781 19 C 8.189206 11.526017 12.383213 8.033186 9.180665 20 C 3.984725 7.574055 9.560230 4.805090 6.063642 21 C 4.697106 8.643138 10.905241 6.122886 7.053151 22 C 6.072068 9.875631 11.720684 7.011831 7.963767 23 C 6.755771 10.156462 11.324556 6.812841 8.006186 24 C 6.293485 9.271613 10.038011 5.661761 7.151275 25 C 4.977499 7.949607 9.082773 4.524156 6.127836 26 C 5.240032 2.369646 3.620210 2.355026 2.963592 27 C 6.417396 3.621397 2.346265 2.649522 3.586776 28 C 7.575371 4.072701 1.343409 4.035244 4.585398 29 C 7.800306 3.615524 2.349150 4.945869 5.056264 30 C 6.866688 2.344419 3.607334 4.794238 4.632933 31 C 5.546929 1.353764 4.062536 3.678430 3.622238 32 H 8.060483 6.868065 6.608918 4.737074 3.123005 33 H 6.736619 3.340925 4.872376 4.247035 2.134493 34 H 4.172164 4.769328 5.748816 0.974185 3.198311 35 H 2.833388 2.248355 6.201322 3.358069 4.124226 36 H 2.453231 7.153051 10.636128 6.081900 6.862664 37 H 4.418209 8.633285 11.409618 6.617702 7.298957 38 H 6.771837 10.729843 12.762316 8.032234 8.812253 39 H 7.120625 9.730667 9.903443 5.851693 7.481920 40 H 4.918031 7.347160 8.085980 3.675511 5.629668 41 H 6.583256 4.511923 2.586328 2.261893 3.715157 42 H 8.832776 4.506222 2.588272 5.988721 6.018589 43 H 7.288769 2.556385 4.508353 5.760336 5.363475 44 H 4.097143 2.295554 6.134617 3.359191 2.079398 45 H 3.530552 3.835710 6.740344 2.707857 2.047266 46 H 4.207386 4.673337 5.547133 2.579954 5.133468 47 H 3.480934 4.402051 6.595010 3.917284 5.940508 48 H 4.618724 3.530177 4.882202 3.304298 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473407 6.435948 0.000000 9 N 9.216354 11.328313 7.629034 0.000000 10 C 1.319505 1.359532 5.760528 10.020614 0.000000 11 C 2.201843 1.320244 5.657537 11.368036 2.088464 12 C 2.434378 3.602291 3.347266 10.005210 3.473904 13 C 3.282046 4.362158 2.970690 10.018693 4.255711 14 C 4.613881 5.856262 2.477869 10.049940 5.710587 15 C 5.707378 6.851362 3.165298 10.352149 6.720544 16 C 4.743016 6.424461 1.301486 8.885932 6.002172 17 C 6.090707 8.070422 2.308050 7.753286 7.407939 18 C 5.294593 7.395843 1.381209 6.860332 6.601792 19 C 8.289389 10.453470 6.488480 1.157837 9.175745 20 C 5.682126 7.908225 2.466498 5.386131 6.914759 21 C 6.598052 8.843887 3.731615 4.830843 7.795095 22 C 7.319645 9.573941 4.876958 3.508104 8.414731 23 C 7.231873 9.452571 5.082731 2.596118 8.233695 24 C 6.405661 8.581774 4.250847 3.508976 7.402363 25 C 5.574991 7.767099 2.869439 4.832544 6.698315 26 C 3.972939 4.258243 4.435557 11.375891 4.570071 27 C 4.316517 4.308023 5.219139 11.591231 4.643503 28 C 5.381818 4.839933 6.567646 12.920562 5.459670 29 C 6.074522 5.303199 7.225235 13.982807 6.140644 30 C 5.835847 5.258900 6.684630 13.812712 6.084578 31 C 4.852364 4.754647 5.348538 12.571403 5.347478 32 H 2.099454 2.151859 6.391930 9.753921 1.080675 33 H 3.230116 2.150396 6.131975 12.297756 3.149647 34 H 3.202217 4.960382 1.985889 8.184137 4.322179 35 H 5.108401 6.104107 3.321247 10.944199 6.143618 36 H 6.966883 8.969701 3.350733 7.705714 8.273199 37 H 6.967436 9.163746 4.068528 5.637038 8.189705 38 H 8.153269 10.391099 5.836388 3.486782 9.220624 39 H 6.658624 8.727948 4.893580 3.488468 7.533819 40 H 5.153445 7.237469 2.520648 5.648570 6.247052 41 H 4.114014 4.384576 4.988235 10.816153 4.448956 42 H 7.011320 6.010298 8.300428 14.993478 6.949080 43 H 6.632550 5.939064 7.431591 14.704115 6.858802 44 H 3.263231 3.972658 4.035474 10.906170 4.128665 45 H 2.518330 4.195766 2.731519 9.136585 3.753640 46 H 5.580338 6.866373 2.969389 9.614887 6.580054 47 H 6.621919 7.852565 3.465370 10.532065 7.697609 48 H 6.029985 6.830432 4.170228 11.310450 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550161 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956699 2.519008 1.506616 2.483365 17 C 7.215654 4.762455 4.811314 3.914166 4.678138 18 C 6.677821 4.354930 4.269540 3.670000 4.344975 19 C 10.407837 8.932791 8.938980 8.923506 9.256217 20 C 7.403206 5.333013 5.288318 4.936964 5.476387 21 C 8.391751 6.365249 6.524827 6.143532 6.766210 22 C 9.277776 7.445261 7.594950 7.343107 7.880563 23 C 9.278723 7.635880 7.630106 7.537704 7.919548 24 C 8.396123 6.804013 6.609778 6.600685 6.860349 25 C 7.412509 5.606904 5.352682 5.237722 5.549631 26 C 3.204915 2.506327 1.524001 2.531156 3.007153 27 C 3.587848 3.567804 2.536758 3.624011 3.676448 28 C 4.217586 4.697861 3.806900 4.769330 4.685508 29 C 4.521864 5.053484 4.347885 5.121482 5.139291 30 C 4.218855 4.367511 3.843107 4.414574 4.681706 31 C 3.563532 3.090530 2.553902 3.112150 3.644758 32 H 3.131930 4.459646 5.181407 6.616777 7.566024 33 H 1.081521 2.857832 3.534896 4.811597 5.839041 34 H 4.335949 2.641022 1.931134 2.514726 3.078184 35 H 4.880570 2.763629 2.165413 1.093049 2.160092 36 H 8.138754 5.719295 5.869335 4.950118 5.679192 37 H 8.627282 6.511667 6.807058 6.303961 7.043404 38 H 10.116556 8.304747 8.554914 8.274617 8.861853 39 H 8.650826 7.269011 6.959427 7.081230 7.203149 40 H 6.859281 5.126742 4.640938 4.613300 4.772163 41 H 3.896888 3.818955 2.739077 3.875387 3.820019 42 H 5.345480 6.098430 5.430804 6.173393 6.108624 43 H 4.874335 5.044107 4.688132 5.085063 5.398923 44 H 2.738729 1.091277 2.188683 2.812190 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997289 4.197188 2.769112 2.164536 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539750 4.939035 3.765013 2.455297 2.420997 25 C 4.155519 3.758547 2.487137 3.722536 1.400321 26 C 3.861079 6.236535 5.759899 10.323063 6.779283 27 C 4.887445 7.253961 6.587899 10.602156 7.421271 28 C 6.137512 8.538924 7.937884 11.949948 8.802695 29 C 6.574840 8.974090 8.561759 12.972703 9.575966 30 C 5.854061 8.178071 7.946995 12.753223 9.093311 31 C 4.505957 6.812648 6.585396 11.492638 7.752476 32 H 6.796836 8.031604 7.134212 9.002355 7.239954 33 H 5.689148 7.595965 7.198523 11.306290 8.075341 34 H 2.495767 4.251788 3.235777 7.130270 3.835116 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817968 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185236 5.879296 4.636431 2.673536 3.405709 40 H 3.775725 4.026677 2.685354 4.598117 2.150420 41 H 4.926013 7.182858 6.340641 9.870753 6.988758 42 H 7.640073 10.040860 9.639957 13.998107 10.649513 43 H 6.487425 8.717776 8.630201 13.626591 9.850523 44 H 3.344548 5.071144 4.942030 9.817026 6.063117 45 H 2.570088 3.922087 3.504005 8.052585 4.427749 46 H 2.756713 4.791865 4.175193 8.555658 5.070003 47 H 2.695437 4.495001 4.396466 9.427657 5.581937 48 H 3.437629 5.711864 5.399785 10.230809 6.521911 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088211 9.051431 7.958898 6.743574 27 C 8.741859 9.660657 9.427673 8.221708 7.128733 28 C 10.123733 11.046646 10.796258 9.572095 8.499422 29 C 10.855948 11.877908 11.756391 10.590664 9.437922 30 C 10.305149 11.424349 11.464028 10.394453 9.156278 31 C 8.941873 10.082100 10.177182 9.156381 7.889047 32 H 8.037844 8.492112 8.202356 7.416401 6.900884 33 H 9.087113 10.060637 10.124548 9.229520 8.163866 34 H 5.159279 6.045111 5.876333 4.760262 3.578617 35 H 6.797741 8.069428 8.394875 7.546076 6.169952 36 H 2.925081 4.245386 5.260857 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330691 9.134853 8.768144 7.507079 6.515307 42 H 11.935336 12.947749 12.800224 11.615186 10.482592 43 H 11.012031 12.183268 12.308770 11.288449 10.018297 44 H 7.008960 8.169708 8.489815 7.733223 6.498549 45 H 5.362456 6.454188 6.740723 6.028557 4.845881 46 H 6.426909 7.412583 7.281975 6.126578 4.895098 47 H 6.781613 7.935113 8.076628 7.110944 5.798690 48 H 7.826558 8.927484 8.917216 7.806511 6.524559 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254183 7.026255 7.080651 33 H 3.040259 3.527254 3.895283 3.877554 3.430226 34 H 3.200041 3.616567 5.002558 5.884004 5.639313 35 H 2.742176 4.021555 4.969125 5.020735 4.064977 36 H 7.287530 8.327889 9.606348 10.008034 9.165501 37 H 8.326422 9.167701 10.531447 11.147434 10.472950 38 H 10.061833 10.679247 12.065390 12.865168 12.364987 39 H 8.196426 8.277191 9.579708 10.692813 10.636771 40 H 5.934626 6.204057 7.555321 8.545890 8.357353 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965437 4.031945 45 H 3.457133 4.471223 5.688212 6.113001 5.416576 46 H 3.348271 3.695835 4.802789 5.519157 5.292181 47 H 4.008165 4.731921 5.658270 5.991888 5.437157 48 H 2.668162 3.178416 3.940005 4.283138 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950601 4.913420 0.000000 35 H 2.795594 7.125433 4.725424 3.519431 0.000000 36 H 7.804273 8.852314 8.521418 5.292211 5.201299 37 H 9.091313 8.502459 9.252826 5.688020 6.804477 38 H 11.009244 9.259718 10.901122 7.068915 8.938567 39 H 9.471126 7.452614 9.514643 5.040302 8.089230 40 H 7.146262 6.508764 7.576437 2.788265 5.628601 41 H 3.371774 5.127280 4.112857 3.184807 4.515875 42 H 3.388295 7.785686 4.639517 6.936893 6.027647 43 H 2.134419 7.874716 3.947432 6.557148 4.532981 44 H 2.797410 5.164552 2.698691 3.628765 2.582697 45 H 4.098317 4.601372 3.800510 2.523078 3.094027 46 H 4.289815 7.314882 6.172590 2.630119 3.062831 47 H 4.443118 8.542945 6.760333 3.901393 2.515376 48 H 3.113496 7.776570 5.645932 3.730018 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293386 4.959748 4.301511 0.000000 40 H 4.752444 4.297734 4.959515 2.479669 0.000000 41 H 8.259629 8.869279 10.176449 7.457798 5.543091 42 H 11.070242 12.230530 13.939307 11.678438 9.571269 43 H 9.653214 11.094009 13.090604 11.585115 9.263788 44 H 5.957529 7.007659 8.972100 8.261997 6.071063 45 H 4.828202 5.471320 7.275486 6.600901 4.537670 46 H 5.804934 6.862512 8.440012 6.354728 4.010047 47 H 5.388602 6.970183 8.868783 7.527627 5.132675 48 H 6.710718 8.106137 9.919346 8.072262 5.681548 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524316 6.482463 6.128961 4.755614 4.375895 47 H 4.897000 6.912705 6.021864 4.917779 4.847731 48 H 3.518096 5.185987 4.624882 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120489480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000088 -0.000021 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2412 2070. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000003235 -0.000001413 2 9 -0.000001050 -0.000001368 -0.000000296 3 9 0.000001239 0.000003283 0.000001046 4 8 0.000000545 0.000000879 0.000000182 5 7 -0.000002482 0.000000945 0.000000950 6 7 -0.000002077 0.000001594 0.000001424 7 7 -0.000003193 0.000002222 0.000002094 8 7 0.000000562 -0.000001046 -0.000000614 9 7 0.000001109 0.000001206 0.000000031 10 6 -0.000002720 0.000002476 0.000001922 11 6 -0.000002809 0.000001266 0.000001390 12 6 -0.000001468 -0.000000452 0.000000302 13 6 -0.000000208 0.000000128 0.000000182 14 6 0.000000831 -0.000001254 -0.000000690 15 6 0.000002049 -0.000000892 -0.000001012 16 6 0.000000484 -0.000001613 -0.000000830 17 6 0.000000166 -0.000002860 -0.000001256 18 6 0.000000422 -0.000001743 -0.000000860 19 6 0.000001334 0.000000673 0.000000174 20 6 0.000000627 -0.000001082 -0.000000713 21 6 0.000000167 -0.000001681 -0.000000859 22 6 0.000000231 -0.000001059 -0.000000647 23 6 0.000000875 0.000000104 -0.000000260 24 6 0.000001310 0.000000789 -0.000000158 25 6 0.000001204 0.000000142 -0.000000265 26 6 0.000000124 0.000000411 0.000000187 27 6 0.000000729 0.000001637 0.000000558 28 6 0.000000544 0.000002169 0.000000734 29 6 0.000000304 0.000001379 0.000000493 30 6 -0.000000326 0.000000162 0.000000243 31 6 -0.000000525 -0.000000112 -0.000000002 32 1 -0.000003052 0.000003212 0.000002372 33 1 -0.000002730 0.000000972 0.000001241 34 1 0.000000453 0.000000664 0.000000068 35 1 0.000000135 -0.000001794 -0.000000888 36 1 -0.000000062 -0.000003680 -0.000001625 37 1 -0.000000437 -0.000002592 -0.000000982 38 1 -0.000000096 -0.000001564 -0.000000633 39 1 0.000001939 0.000001607 0.000000138 40 1 0.000001641 0.000000566 -0.000000252 41 1 0.000001000 0.000002310 0.000000707 42 1 0.000000264 0.000001764 0.000000732 43 1 -0.000000798 -0.000000405 0.000000064 44 1 -0.000001966 -0.000000926 0.000000107 45 1 -0.000001652 -0.000000665 0.000000265 46 1 0.000002513 -0.000000149 -0.000000854 47 1 0.000002522 -0.000001753 -0.000001535 48 1 0.000002215 -0.000000635 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000052 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 5.41D-11 DEPred=-3.69D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00197 0.00290 0.00339 0.00683 Eigenvalues --- 0.00879 0.00991 0.01250 0.01331 0.01629 Eigenvalues --- 0.01721 0.01802 0.01871 0.02090 0.02102 Eigenvalues --- 0.02150 0.02157 0.02189 0.02192 0.02203 Eigenvalues --- 0.02210 0.02211 0.02221 0.02226 0.02234 Eigenvalues --- 0.02245 0.02264 0.02269 0.02286 0.02379 Eigenvalues --- 0.02463 0.02489 0.02853 0.03673 0.04525 Eigenvalues --- 0.04782 0.05106 0.05264 0.05441 0.05572 Eigenvalues --- 0.05661 0.05940 0.06668 0.06906 0.07241 Eigenvalues --- 0.07571 0.08468 0.08587 0.09464 0.12647 Eigenvalues --- 0.15591 0.15698 0.15787 0.15969 0.15986 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16015 0.16063 0.16210 0.17182 0.17293 Eigenvalues --- 0.18940 0.19511 0.20923 0.22025 0.22133 Eigenvalues --- 0.22711 0.22916 0.23175 0.23595 0.23984 Eigenvalues --- 0.24336 0.24649 0.24845 0.24915 0.24948 Eigenvalues --- 0.25045 0.25184 0.25473 0.25965 0.26626 Eigenvalues --- 0.28009 0.29379 0.29635 0.30633 0.31265 Eigenvalues --- 0.33174 0.34114 0.34429 0.34562 0.34632 Eigenvalues --- 0.34697 0.34885 0.34942 0.35316 0.35417 Eigenvalues --- 0.35493 0.35531 0.35544 0.35571 0.35595 Eigenvalues --- 0.35640 0.35797 0.36063 0.36407 0.37427 Eigenvalues --- 0.38890 0.39204 0.40065 0.42281 0.42540 Eigenvalues --- 0.43135 0.43797 0.45814 0.45987 0.46550 Eigenvalues --- 0.46804 0.46966 0.47368 0.47462 0.47768 Eigenvalues --- 0.48070 0.49413 0.50298 0.51541 0.52506 Eigenvalues --- 0.53110 0.53637 0.54113 0.56165 0.60204 Eigenvalues --- 0.65116 0.68133 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.25800418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65449 0.34551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 -0.00000 0.00000 0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 -0.00000 0.00000 0.00000 1.94486 A16 1.90322 -0.00000 -0.00000 -0.00000 -0.00000 1.90322 A17 1.85899 -0.00000 -0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 -0.00000 0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 0.00000 -0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 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0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.813179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944591 6.662039 2 9 0 -2.015806 10.801287 2.890774 3 9 0 2.345734 9.537561 -0.061197 4 8 0 1.107304 8.410628 4.436696 5 7 0 1.135657 11.166835 5.059072 6 7 0 2.180008 10.896479 5.867484 7 7 0 2.709483 12.546075 4.417480 8 7 0 -0.482222 7.355799 6.490060 9 7 0 3.711463 4.228866 12.043209 10 6 0 3.096603 11.747730 5.447582 11 6 0 1.470267 12.146272 4.199431 12 6 0 -0.086471 10.391521 5.136533 13 6 0 -0.045271 9.172134 4.180292 14 6 0 -1.329640 8.305976 4.364295 15 6 0 -1.301539 7.077271 3.445361 16 6 0 -1.462143 7.859054 5.796983 17 6 0 -2.194858 7.254590 8.033993 18 6 0 -0.875717 7.013209 7.768940 19 6 0 2.937659 4.701855 11.323419 20 6 0 0.107756 6.425903 8.697056 21 6 0 -0.142625 6.375326 10.074513 22 6 0 0.779777 5.807961 10.939362 23 6 0 1.975778 5.288816 10.429600 24 6 0 2.242288 5.341817 9.057279 25 6 0 1.310339 5.908260 8.200330 26 6 0 0.058544 9.665423 2.742075 27 6 0 1.172715 9.356781 1.962735 28 6 0 1.261826 9.847911 0.669265 29 6 0 0.281015 10.645953 0.102854 30 6 0 -0.835393 10.960053 0.871437 31 6 0 -0.924256 10.467951 2.162705 32 1 0 4.075249 11.798975 5.903085 33 1 0 0.787109 12.529960 3.453934 34 1 0 0.980999 7.981519 5.302114 35 1 0 -2.195646 8.925365 4.117018 36 1 0 -2.751485 7.049385 8.936276 37 1 0 -1.056499 6.797082 10.478917 38 1 0 0.584920 5.771895 12.005120 39 1 0 3.171393 4.938528 8.670656 40 1 0 1.505985 5.947007 7.135032 41 1 0 1.964454 8.741297 2.369787 42 1 0 0.393638 11.009098 -0.911520 43 1 0 -1.635853 11.580350 0.485820 44 1 0 -0.933741 11.037854 4.901431 45 1 0 -0.172725 10.050787 6.169871 46 1 0 -0.412653 6.478409 3.654122 47 1 0 -2.188547 6.461737 3.609468 48 1 0 -1.281105 7.383872 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824995 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454576 3.842767 5.507810 2.825745 0.000000 6 N 5.983043 5.145358 6.084684 3.062238 1.348069 7 N 7.641349 5.263408 5.407588 4.435005 2.188806 8 N 2.555611 5.213265 7.461662 2.802778 4.380555 9 N 9.344183 12.639834 13.287743 9.062440 10.175872 10 C 7.256660 5.793940 5.982917 4.014405 2.081751 11 C 6.585860 3.959074 5.071959 3.760727 1.345452 12 C 4.073057 2.988925 5.801833 2.416362 1.449382 13 C 4.022415 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839911 15 C 3.722920 3.832236 5.625974 2.926279 5.026780 16 C 1.734530 4.172449 7.185791 2.959168 4.270187 17 C 1.717148 6.250106 9.558297 5.018092 5.937015 18 C 2.539683 6.280592 8.835221 4.121771 5.351786 19 C 8.189206 11.526031 12.383211 8.033191 9.180699 20 C 3.984725 7.574062 9.560228 4.805091 6.063658 21 C 4.697106 8.643150 10.905241 6.122888 7.053171 22 C 6.072068 9.875645 11.720684 7.011834 7.963793 23 C 6.755771 10.156475 11.324554 6.812845 8.006215 24 C 6.293485 9.271621 10.038007 5.661764 7.151303 25 C 4.977499 7.949612 9.082769 4.524158 6.127857 26 C 5.240027 2.369646 3.620210 2.355026 2.963593 27 C 6.417393 3.621397 2.346265 2.649522 3.586777 28 C 7.575368 4.072701 1.343409 4.035244 4.585399 29 C 7.800303 3.615524 2.349150 4.945869 5.056265 30 C 6.866684 2.344419 3.607334 4.794238 4.632935 31 C 5.546923 1.353764 4.062536 3.678430 3.622240 32 H 8.060462 6.868067 6.608924 4.737076 3.123005 33 H 6.736604 3.340926 4.872362 4.247028 2.134494 34 H 4.172157 4.769328 5.748815 0.974185 3.198317 35 H 2.833387 2.248355 6.201322 3.358069 4.124225 36 H 2.453231 7.153048 10.636126 6.081896 6.862651 37 H 4.418209 8.633299 11.409620 6.617705 7.298974 38 H 6.771837 10.729859 12.762317 8.032238 8.812281 39 H 7.120625 9.730674 9.903438 5.851697 7.481950 40 H 4.918031 7.347161 8.085974 3.675512 5.629685 41 H 6.583254 4.511924 2.586328 2.261893 3.715157 42 H 8.832773 4.506222 2.588272 5.988721 6.018591 43 H 7.288764 2.556385 4.508353 5.760336 5.363477 44 H 4.097125 2.295555 6.134616 3.359190 2.079397 45 H 3.530530 3.835710 6.740344 2.707857 2.047267 46 H 4.207396 4.673337 5.547134 2.579954 5.133467 47 H 3.480951 4.402051 6.595012 3.917284 5.940507 48 H 4.618733 3.530177 4.882204 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473420 6.435957 0.000000 9 N 9.216398 11.328357 7.629034 0.000000 10 C 1.319505 1.359532 5.760539 10.020662 0.000000 11 C 2.201843 1.320244 5.657546 11.368074 2.088464 12 C 2.434378 3.602291 3.347277 10.005238 3.473904 13 C 3.282049 4.362156 2.970695 10.018703 4.255712 14 C 4.613882 5.856260 2.477868 10.049938 5.710587 15 C 5.707380 6.851359 3.165288 10.352130 6.720545 16 C 4.743014 6.424458 1.301486 8.885932 6.002170 17 C 6.090695 8.070412 2.308050 7.753286 7.407927 18 C 5.294598 7.395846 1.381209 6.860332 6.601796 19 C 8.289429 10.453509 6.488480 1.157837 9.175788 20 C 5.682143 7.908240 2.466498 5.386131 6.914776 21 C 6.598071 8.843907 3.731616 4.830843 7.795115 22 C 7.319673 9.573969 4.876959 3.508105 8.414760 23 C 7.231908 9.452604 5.082731 2.596118 8.233730 24 C 6.405696 8.581803 4.250846 3.508976 7.402397 25 C 5.575017 7.767119 2.869437 4.832544 6.698340 26 C 3.972944 4.258240 4.435559 11.375898 4.570073 27 C 4.316523 4.308018 5.219140 11.591234 4.643505 28 C 5.381824 4.839929 6.567647 12.920565 5.459673 29 C 6.074528 5.303198 7.225237 13.982813 6.140648 30 C 5.835852 5.258900 6.684632 13.812722 6.084581 31 C 4.852368 4.754647 5.348541 12.571413 5.347481 32 H 2.099454 2.151859 6.391941 9.753974 1.080675 33 H 3.230116 2.150396 6.131983 12.297791 3.149647 34 H 3.202227 4.960384 1.985890 8.184143 4.322185 35 H 5.108401 6.104106 3.321248 10.944202 6.143618 36 H 6.966867 8.969687 3.350733 7.705715 8.273183 37 H 6.967449 9.163764 4.068531 5.637038 8.189719 38 H 8.153297 10.391130 5.836389 3.486783 9.220654 39 H 6.658663 8.727980 4.893577 3.488468 7.533859 40 H 5.153470 7.237485 2.520645 5.648570 6.247074 41 H 4.114019 4.384569 4.988234 10.816153 4.448957 42 H 7.011326 6.010297 8.300429 14.993483 6.949084 43 H 6.632554 5.939066 7.431594 14.704126 6.858806 44 H 3.263230 3.972659 4.035486 10.906201 4.128665 45 H 2.518329 4.195766 2.731533 9.136617 3.753640 46 H 5.580341 6.866368 2.969377 9.614862 6.580054 47 H 6.621921 7.852563 3.465357 10.532038 7.697609 48 H 6.029990 6.830430 4.170220 11.310431 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755474 2.547806 1.560029 0.000000 15 C 5.826345 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956697 2.519007 1.506616 2.483365 17 C 7.215646 4.762448 4.811311 3.914166 4.678141 18 C 6.677826 4.354936 4.269542 3.669999 4.344969 19 C 10.407871 8.932818 8.938989 8.923505 9.256198 20 C 7.403221 5.333027 5.288323 4.936962 5.476376 21 C 8.391771 6.365267 6.524834 6.143533 6.766200 22 C 9.277802 7.445283 7.594958 7.343107 7.880550 23 C 9.278752 7.635904 7.630114 7.537703 7.919531 24 C 8.396148 6.804034 6.609785 6.600682 6.860330 25 C 7.412527 5.606920 5.352686 5.237718 5.549614 26 C 3.204911 2.506327 1.524001 2.531156 3.007153 27 C 3.587841 3.567804 2.536758 3.624012 3.676449 28 C 4.217580 4.697861 3.806900 4.769330 4.685509 29 C 4.521860 5.053484 4.347885 5.121483 5.139292 30 C 4.218854 4.367511 3.843107 4.414574 4.681706 31 C 3.563531 3.090530 2.553902 3.112150 3.644758 32 H 3.131930 4.459646 5.181408 6.616778 7.566026 33 H 1.081521 2.857832 3.534890 4.811593 5.839036 34 H 4.335950 2.641026 1.931134 2.514722 3.078177 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138743 5.719285 5.869331 4.950118 5.679196 37 H 8.627301 6.511683 6.807065 6.303965 7.043398 38 H 10.116585 8.304770 8.554923 8.274619 8.861840 39 H 8.650852 7.269033 6.959433 7.081225 7.203128 40 H 6.859293 5.126755 4.640940 4.613294 4.772144 41 H 3.896879 3.818955 2.739077 3.875387 3.820021 42 H 5.345476 6.098430 5.430804 6.173393 6.108625 43 H 4.874336 5.044108 4.688132 5.085063 5.398923 44 H 2.738730 1.091277 2.188682 2.812189 4.235756 45 H 3.312568 1.091479 2.178692 2.764584 4.187955 46 H 5.997284 4.197187 2.769112 2.164535 1.091942 47 H 6.785934 4.711035 3.502246 2.169954 1.092060 48 H 5.787801 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155517 3.758548 2.487137 3.722536 1.400321 26 C 3.861078 6.236532 5.759900 10.323071 6.779286 27 C 4.887445 7.253959 6.587899 10.602159 7.421271 28 C 6.137512 8.538923 7.937884 11.949950 8.802695 29 C 6.574840 8.974088 8.561759 12.972708 9.575967 30 C 5.854060 8.178069 7.946996 12.753231 9.093314 31 C 4.505957 6.812646 6.585398 11.492648 7.752480 32 H 6.796834 8.031591 7.134216 9.002403 7.239971 33 H 5.689146 7.595959 7.198528 11.306321 8.075355 34 H 2.495763 4.251783 3.235776 7.130276 3.835117 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817970 2.735476 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775722 4.026679 2.685354 4.598117 2.150420 41 H 4.926012 7.182855 6.340640 9.870752 6.988756 42 H 7.640073 10.040859 9.639957 13.998111 10.649514 43 H 6.487425 8.717775 8.630204 13.626601 9.850527 44 H 3.344547 5.071139 4.942038 9.817054 6.063133 45 H 2.570086 3.922078 3.504012 8.052616 4.427767 46 H 2.756713 4.791867 4.175185 8.555633 5.069987 47 H 2.695437 4.495006 4.396459 9.427631 5.581921 48 H 3.437629 5.711866 5.399780 10.230791 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039270 9.088218 9.051437 7.958901 6.743575 27 C 8.741861 9.660660 9.427675 8.221707 7.128732 28 C 10.123735 11.046649 10.796259 9.572093 8.499420 29 C 10.855953 11.877913 11.756395 10.590664 9.437921 30 C 10.305157 11.424357 11.464035 10.394456 9.156279 31 C 8.941881 10.082110 10.177190 9.156386 7.889050 32 H 8.037863 8.492142 8.202395 7.416440 6.900912 33 H 9.087134 10.060664 10.124575 9.229541 8.163881 34 H 5.159281 6.045114 5.876338 4.760267 3.578620 35 H 6.797746 8.069432 8.394877 7.546076 6.169951 36 H 2.925079 4.245385 5.260858 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330691 9.134853 8.768143 7.507077 6.515305 42 H 11.935340 12.947754 12.800227 11.615186 10.482590 43 H 11.012040 12.183278 12.308779 11.288453 10.018299 44 H 7.008981 8.169733 8.489840 7.733244 6.498566 45 H 5.362476 6.454214 6.740751 6.028583 4.845903 46 H 6.426894 7.412565 7.281953 6.126554 4.895077 47 H 6.781598 7.935094 8.076605 7.110918 5.798668 48 H 7.826549 8.927471 8.917200 7.806492 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538768 5.469495 6.254188 7.026261 7.080656 33 H 3.040250 3.527241 3.895269 3.877544 3.430220 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969125 5.020735 4.064977 36 H 7.287527 8.327886 9.606346 10.008032 9.165499 37 H 8.326430 9.167705 10.531451 11.147441 10.472960 38 H 10.061841 10.679252 12.065394 12.865176 12.364999 39 H 8.196429 8.277190 9.579705 10.692811 10.636772 40 H 5.934625 6.204054 7.555316 8.545886 8.357351 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031945 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348271 3.695836 4.802790 5.519158 5.292181 47 H 4.008166 4.731922 5.658272 5.991890 5.437158 48 H 2.668163 3.178418 3.940006 4.283140 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950609 4.913419 0.000000 35 H 2.795594 7.125433 4.725422 3.519428 0.000000 36 H 7.804270 8.852297 8.521410 5.292206 5.201299 37 H 9.091324 8.502471 9.252847 5.688021 6.804485 38 H 11.009256 9.259748 10.901152 7.068919 8.938573 39 H 9.471129 7.452660 9.514664 5.040307 8.089227 40 H 7.146261 6.508790 7.576446 2.788268 5.628597 41 H 3.371775 5.127284 4.112844 3.184806 4.515876 42 H 3.388295 7.785693 4.639507 6.936893 6.027647 43 H 2.134419 7.874721 3.947429 6.557148 4.532980 44 H 2.797410 5.164552 2.698694 3.628768 2.582696 45 H 4.098317 4.601371 3.800512 2.523084 3.094025 46 H 4.289815 7.314884 6.172583 2.630111 3.062831 47 H 4.443119 8.542946 6.760329 3.901385 2.515377 48 H 3.113497 7.776574 5.645926 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959515 2.479668 0.000000 41 H 8.259626 8.869280 10.176449 7.457795 5.543087 42 H 11.070240 12.230537 13.939315 11.678435 9.571263 43 H 9.653211 11.094021 13.090617 11.585118 9.263785 44 H 5.957521 7.007680 8.972127 8.262019 6.071075 45 H 4.828190 5.471338 7.275513 6.600927 4.537688 46 H 5.804938 6.862502 8.439994 6.354702 4.010024 47 H 5.388609 6.970174 8.868764 7.527599 5.132652 48 H 6.710722 8.106132 9.919335 8.072240 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524318 6.482464 6.128961 4.755613 4.375894 47 H 4.897002 6.912706 6.021864 4.917779 4.847729 48 H 3.518098 5.185988 4.624883 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117601789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000031 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2431 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2594 2477. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000062 -0.000003271 -0.000001446 2 9 -0.000001001 -0.000001374 -0.000000291 3 9 0.000001243 0.000003263 0.000001036 4 8 0.000000475 0.000000932 0.000000273 5 7 -0.000002067 0.000000859 0.000001106 6 7 -0.000002326 0.000001492 0.000001137 7 7 -0.000003105 0.000002538 0.000001978 8 7 0.000000620 -0.000000935 -0.000000510 9 7 0.000001278 0.000001242 0.000000187 10 6 -0.000002824 0.000002305 0.000002062 11 6 -0.000002926 0.000001219 0.000001492 12 6 -0.000001448 -0.000000195 0.000000351 13 6 -0.000000082 0.000000022 0.000000012 14 6 0.000000642 -0.000001142 -0.000000753 15 6 0.000002054 -0.000000904 -0.000001023 16 6 0.000000544 -0.000001748 -0.000000826 17 6 0.000000166 -0.000002994 -0.000001327 18 6 0.000000485 -0.000001664 -0.000000992 19 6 0.000000959 0.000000754 -0.000000164 20 6 0.000000567 -0.000001073 -0.000000679 21 6 0.000000118 -0.000001679 -0.000000780 22 6 0.000000357 -0.000001112 -0.000000573 23 6 0.000001000 0.000000081 -0.000000194 24 6 0.000001395 0.000000718 -0.000000047 25 6 0.000001239 0.000000105 -0.000000312 26 6 0.000000059 0.000000493 0.000000169 27 6 0.000000575 0.000001672 0.000000583 28 6 0.000000700 0.000002097 0.000000737 29 6 0.000000214 0.000001417 0.000000540 30 6 -0.000000381 0.000000228 0.000000237 31 6 -0.000000421 -0.000000242 0.000000044 32 1 -0.000003021 0.000003188 0.000002325 33 1 -0.000002754 0.000000987 0.000001278 34 1 0.000000550 0.000000616 0.000000099 35 1 0.000000153 -0.000001865 -0.000000873 36 1 -0.000000071 -0.000003682 -0.000001598 37 1 -0.000000427 -0.000002586 -0.000000998 38 1 -0.000000106 -0.000001528 -0.000000656 39 1 0.000001908 0.000001643 0.000000127 40 1 0.000001624 0.000000564 -0.000000238 41 1 0.000000990 0.000002268 0.000000678 42 1 0.000000282 0.000001788 0.000000690 43 1 -0.000000765 -0.000000376 0.000000065 44 1 -0.000002001 -0.000000985 0.000000183 45 1 -0.000001642 -0.000000643 0.000000197 46 1 0.000002509 -0.000000167 -0.000000840 47 1 0.000002532 -0.000001733 -0.000001534 48 1 0.000002196 -0.000000593 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000059 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -5.00D-11 DEPred=-9.81D-12 R= 5.10D+00 Trust test= 5.10D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00256 0.00282 0.00332 0.00682 Eigenvalues --- 0.00807 0.01001 0.01279 0.01387 0.01644 Eigenvalues --- 0.01767 0.01826 0.01879 0.02080 0.02102 Eigenvalues --- 0.02150 0.02158 0.02190 0.02196 0.02203 Eigenvalues --- 0.02208 0.02211 0.02221 0.02228 0.02234 Eigenvalues --- 0.02247 0.02265 0.02268 0.02283 0.02401 Eigenvalues --- 0.02485 0.02506 0.02845 0.03704 0.04521 Eigenvalues --- 0.04779 0.05075 0.05259 0.05468 0.05573 Eigenvalues --- 0.05663 0.05947 0.06647 0.06866 0.07414 Eigenvalues --- 0.07607 0.08447 0.08619 0.09496 0.12671 Eigenvalues --- 0.15530 0.15674 0.15824 0.15978 0.15988 Eigenvalues --- 0.15998 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16014 0.16066 0.16201 0.16975 0.17320 Eigenvalues --- 0.18942 0.19636 0.20809 0.22028 0.22161 Eigenvalues --- 0.22677 0.22944 0.23207 0.23584 0.24044 Eigenvalues --- 0.24360 0.24670 0.24837 0.24921 0.24967 Eigenvalues --- 0.25042 0.25240 0.25485 0.25953 0.26566 Eigenvalues --- 0.28171 0.29377 0.29672 0.30631 0.31486 Eigenvalues --- 0.33188 0.34125 0.34462 0.34569 0.34634 Eigenvalues --- 0.34708 0.34934 0.34981 0.35321 0.35426 Eigenvalues --- 0.35494 0.35542 0.35545 0.35576 0.35591 Eigenvalues --- 0.35646 0.35799 0.36071 0.36439 0.37415 Eigenvalues --- 0.38944 0.39271 0.40036 0.42244 0.42551 Eigenvalues --- 0.43127 0.43704 0.45817 0.46147 0.46541 Eigenvalues --- 0.46829 0.46962 0.47386 0.47511 0.47811 Eigenvalues --- 0.48074 0.49717 0.50356 0.51643 0.52351 Eigenvalues --- 0.53080 0.53645 0.54139 0.56125 0.60214 Eigenvalues --- 0.65119 0.68212 1.30203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.55410942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45262 0.54738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 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2.61673 0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 0.00000 -0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 -0.00000 -0.00000 0.00000 0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94486 -0.00000 -0.00000 0.00000 0.00000 1.94487 A16 1.90322 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 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 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.638602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.944570 6.662029 2 9 0 -2.015802 10.801293 2.890782 3 9 0 2.345730 9.537568 -0.061200 4 8 0 1.107303 8.410619 4.436690 5 7 0 1.135661 11.166825 5.059076 6 7 0 2.180016 10.896460 5.867478 7 7 0 2.709484 12.546071 4.417489 8 7 0 -0.482223 7.355795 6.490056 9 7 0 3.711468 4.228897 12.043220 10 6 0 3.096609 11.747715 5.447580 11 6 0 1.470265 12.146271 4.199444 12 6 0 -0.086467 10.391511 5.136536 13 6 0 -0.045270 9.172129 4.180291 14 6 0 -1.329641 8.305972 4.364291 15 6 0 -1.301543 7.077271 3.445353 16 6 0 -1.462145 7.859045 5.796978 17 6 0 -2.194864 7.254572 8.033984 18 6 0 -0.875719 7.013201 7.768934 19 6 0 2.937663 4.701878 11.323426 20 6 0 0.107755 6.425902 8.697054 21 6 0 -0.142622 6.375342 10.074512 22 6 0 0.779782 5.807985 10.939364 23 6 0 1.975780 5.288831 10.429604 24 6 0 2.242284 5.341814 9.057281 25 6 0 1.310334 5.908250 8.200329 26 6 0 0.058544 9.665424 2.742076 27 6 0 1.172713 9.356782 1.962733 28 6 0 1.261824 9.847918 0.669265 29 6 0 0.281015 10.645965 0.102859 30 6 0 -0.835392 10.960065 0.871444 31 6 0 -0.924254 10.467957 2.162710 32 1 0 4.075259 11.798955 5.903077 33 1 0 0.787103 12.529968 3.453956 34 1 0 0.980999 7.981510 5.302108 35 1 0 -2.195646 8.925364 4.117016 36 1 0 -2.751491 7.049360 8.936265 37 1 0 -1.056493 6.797106 10.478915 38 1 0 0.584930 5.771932 12.005124 39 1 0 3.171387 4.938518 8.670660 40 1 0 1.505976 5.946984 7.135030 41 1 0 1.964451 8.741294 2.369781 42 1 0 0.393637 11.009114 -0.911514 43 1 0 -1.635850 11.580366 0.485831 44 1 0 -0.933737 11.037847 4.901439 45 1 0 -0.172719 10.050773 6.169873 46 1 0 -0.412658 6.478405 3.654111 47 1 0 -2.188552 6.461738 3.609457 48 1 0 -1.281108 7.383875 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824998 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454586 3.842764 5.507810 2.825746 0.000000 6 N 5.983056 5.145355 6.084675 3.062234 1.348069 7 N 7.641359 5.263403 5.407594 4.435011 2.188806 8 N 2.555611 5.213262 7.461663 2.802777 4.380548 9 N 9.344183 12.639823 13.287747 9.062437 10.175849 10 C 7.256671 5.793935 5.982911 4.014405 2.081751 11 C 6.585867 3.959070 5.071968 3.760735 1.345452 12 C 4.073065 2.988924 5.801833 2.416363 1.449382 13 C 4.022419 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883039 2.440264 3.839912 15 C 3.722915 3.832239 5.625973 2.926278 5.026780 16 C 1.734530 4.172449 7.185791 2.959168 4.270188 17 C 1.717148 6.250105 9.558298 5.018095 5.937019 18 C 2.539682 6.280589 8.835223 4.121772 5.351783 19 C 8.189205 11.526022 12.383215 8.033189 9.180678 20 C 3.984725 7.574056 9.560231 4.805091 6.063648 21 C 4.697106 8.643137 10.905238 6.122884 7.053150 22 C 6.072068 9.875631 11.720682 7.011829 7.963769 23 C 6.755771 10.156466 11.324557 6.812843 8.006197 24 C 6.293485 9.271619 10.038015 5.661767 7.151295 25 C 4.977499 7.949613 9.082778 4.524163 6.127854 26 C 5.240029 2.369646 3.620210 2.355026 2.963592 27 C 6.417394 3.621397 2.346265 2.649522 3.586777 28 C 7.575369 4.072701 1.343409 4.035244 4.585398 29 C 7.800304 3.615524 2.349150 4.945868 5.056264 30 C 6.866685 2.344419 3.607334 4.794238 4.632932 31 C 5.546925 1.353764 4.062536 3.678430 3.622237 32 H 8.060475 6.868062 6.608914 4.737075 3.123005 33 H 6.736608 3.340923 4.872381 4.247038 2.134494 34 H 4.172162 4.769328 5.748816 0.974185 3.198314 35 H 2.833387 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153048 10.636128 6.081899 6.862657 37 H 4.418209 8.633281 11.409613 6.617697 7.298947 38 H 6.771837 10.729842 12.762312 8.032231 8.812251 39 H 7.120624 9.730676 9.903451 5.851703 7.481947 40 H 4.918030 7.347168 8.085988 3.675524 5.629694 41 H 6.583256 4.511924 2.586328 2.261893 3.715158 42 H 8.832774 4.506222 2.588272 5.988721 6.018589 43 H 7.288766 2.556385 4.508353 5.760336 5.363474 44 H 4.097132 2.295554 6.134617 3.359190 2.079397 45 H 3.530541 3.835710 6.740344 2.707857 2.047267 46 H 4.207390 4.673339 5.547136 2.579953 5.133468 47 H 3.480942 4.402053 6.595011 3.917283 5.940508 48 H 4.618729 3.530181 4.882202 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473413 6.435953 0.000000 9 N 9.216372 11.328333 7.629034 0.000000 10 C 1.319505 1.359532 5.760534 10.020635 0.000000 11 C 2.201843 1.320244 5.657541 11.368052 2.088464 12 C 2.434378 3.602291 3.347269 10.005219 3.473904 13 C 3.282045 4.362158 2.970692 10.018696 4.255711 14 C 4.613881 5.856262 2.477868 10.049939 5.710587 15 C 5.707377 6.851362 3.165293 10.352141 6.720543 16 C 4.743015 6.424460 1.301486 8.885932 6.002172 17 C 6.090703 8.070416 2.308050 7.753285 7.407935 18 C 5.294596 7.395845 1.381209 6.860332 6.601795 19 C 8.289405 10.453488 6.488479 1.157837 9.175764 20 C 5.682134 7.908232 2.466498 5.386131 6.914768 21 C 6.598052 8.843886 3.731613 4.830843 7.795095 22 C 7.319649 9.573944 4.876957 3.508104 8.414735 23 C 7.231888 9.452586 5.082731 2.596118 8.233711 24 C 6.405685 8.581799 4.250847 3.508976 7.402390 25 C 5.575013 7.767121 2.869439 4.832544 6.698339 26 C 3.972938 4.258241 4.435558 11.375894 4.570069 27 C 4.316515 4.308022 5.219140 11.591233 4.643500 28 C 5.381816 4.839932 6.567647 12.920565 5.459667 29 C 6.074520 5.303197 7.225236 13.982810 6.140641 30 C 5.835845 5.258897 6.684631 13.812716 6.084575 31 C 4.852362 4.754644 5.348539 12.571407 5.347476 32 H 2.099454 2.151859 6.391936 9.753946 1.080675 33 H 3.230116 2.150396 6.131979 12.297770 3.149647 34 H 3.202220 4.960386 1.985890 8.184140 4.322183 35 H 5.108401 6.104105 3.321248 10.944200 6.143617 36 H 6.966878 8.969694 3.350733 7.705714 8.273194 37 H 6.967427 9.163736 4.068527 5.637038 8.189695 38 H 8.153268 10.391097 5.836387 3.486782 9.220623 39 H 6.658657 8.727983 4.893580 3.488468 7.533856 40 H 5.153477 7.237500 2.520650 5.648570 6.247085 41 H 4.114011 4.384576 4.988235 10.816155 4.448954 42 H 7.011318 6.010296 8.300429 14.993481 6.949077 43 H 6.632548 5.939061 7.431593 14.704119 6.858799 44 H 3.263232 3.972657 4.035477 10.906180 4.128665 45 H 2.518332 4.195766 2.731523 9.136594 3.753642 46 H 5.580336 6.866373 2.969383 9.614876 6.580054 47 H 6.621918 7.852565 3.465364 10.532054 7.697608 48 H 6.029984 6.830432 4.170225 11.310442 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547807 1.560029 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434284 2.956697 2.519007 1.506616 2.483365 17 C 7.215648 4.762449 4.811312 3.914166 4.678140 18 C 6.677822 4.354930 4.269541 3.670000 4.344972 19 C 10.407851 8.932799 8.938983 8.923505 9.256209 20 C 7.403212 5.333016 5.288320 4.936963 5.476382 21 C 8.391749 6.365247 6.524825 6.143531 6.766207 22 C 9.277778 7.445261 7.594949 7.343105 7.880559 23 C 9.278735 7.635887 7.630109 7.537703 7.919541 24 C 8.396144 6.804026 6.609785 6.600685 6.860340 25 C 7.412527 5.606916 5.352688 5.237722 5.549622 26 C 3.204915 2.506327 1.524001 2.531156 3.007154 27 C 3.587850 3.567804 2.536758 3.624011 3.676449 28 C 4.217588 4.697861 3.806900 4.769330 4.685509 29 C 4.521864 5.053484 4.347885 5.121483 5.139293 30 C 4.218854 4.367511 3.843107 4.414575 4.681708 31 C 3.563531 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459646 5.181406 6.616777 7.566023 33 H 1.081521 2.857832 3.534897 4.811597 5.839043 34 H 4.335952 2.641023 1.931133 2.514724 3.078180 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138747 5.719288 5.869333 4.950119 5.679194 37 H 8.627272 6.511659 6.807053 6.303960 7.043403 38 H 10.116553 8.304744 8.554911 8.274616 8.861849 39 H 8.650855 7.269029 6.959437 7.081230 7.203138 40 H 6.859307 5.126761 4.640949 4.613301 4.772151 41 H 3.896890 3.818955 2.739077 3.875387 3.820019 42 H 5.345480 6.098430 5.430804 6.173393 6.108626 43 H 4.874333 5.044107 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939035 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236533 5.759900 10.323066 6.779284 27 C 4.887445 7.253961 6.587899 10.602158 7.421271 28 C 6.137512 8.538923 7.937885 11.949951 8.802696 29 C 6.574840 8.974088 8.561759 12.972706 9.575967 30 C 5.854060 8.178069 7.946995 12.753226 9.093312 31 C 4.505957 6.812646 6.585396 11.492641 7.752477 32 H 6.796836 8.031601 7.134216 9.002378 7.239965 33 H 5.689147 7.595959 7.198523 11.306303 8.075346 34 H 2.495766 4.251787 3.235778 7.130273 3.835118 35 H 2.120691 4.258425 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735480 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879295 4.636430 2.673536 3.405709 40 H 3.775726 4.026676 2.685354 4.598117 2.150420 41 H 4.926013 7.182857 6.340641 9.870754 6.988758 42 H 7.640073 10.040859 9.639957 13.998109 10.649513 43 H 6.487424 8.717774 8.630202 13.626595 9.850524 44 H 3.344545 5.071138 4.942031 9.817034 6.063120 45 H 2.570086 3.922081 3.504005 8.052594 4.427753 46 H 2.756713 4.791866 4.175189 8.555647 5.069996 47 H 2.695437 4.495004 4.396463 9.427646 5.581931 48 H 3.437629 5.711865 5.399783 10.230801 6.521906 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039262 9.088210 9.051434 7.958904 6.743579 27 C 8.741856 9.660655 9.427674 8.221713 7.128739 28 C 10.123731 11.046645 10.796260 9.572099 8.499427 29 C 10.855946 11.877907 11.756393 10.590669 9.437927 30 C 10.305148 11.424348 11.464031 10.394458 9.156283 31 C 8.941871 10.082100 10.177184 9.156387 7.889053 32 H 8.037845 8.492118 8.202376 7.416432 6.900911 33 H 9.087111 10.060639 10.124559 9.229538 8.163883 34 H 5.159277 6.045110 5.876336 4.760269 3.578624 35 H 6.797741 8.069428 8.394876 7.546077 6.169953 36 H 2.925082 4.245387 5.260857 5.279029 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330688 9.134851 8.768146 7.507084 6.515312 42 H 11.935333 12.947748 12.800226 11.615191 10.482596 43 H 11.012030 12.183267 12.308773 11.288454 10.018302 44 H 7.008958 8.169709 8.489822 7.733235 6.498561 45 H 5.362453 6.454189 6.740731 6.028571 4.845895 46 H 6.426903 7.412576 7.281966 6.126565 4.895087 47 H 6.781610 7.935108 8.076619 7.110930 5.798677 48 H 7.826555 8.927479 8.917209 7.806502 6.524551 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469487 6.254179 7.026251 7.080647 33 H 3.040261 3.527258 3.895287 3.877556 3.430226 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287528 8.327888 9.606347 10.008033 9.165499 37 H 8.326418 9.167696 10.531442 11.147429 10.472946 38 H 10.061830 10.679244 12.065386 12.865165 12.364985 39 H 8.196435 8.277200 9.579716 10.692821 10.636779 40 H 5.934636 6.204067 7.555330 8.545899 8.357361 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987368 4.914032 4.965437 4.031945 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348272 3.695837 4.802792 5.519160 5.292184 47 H 4.008166 4.731922 5.658271 5.991890 5.437159 48 H 2.668164 3.178416 3.940006 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974550 4.164679 0.000000 34 H 4.434888 4.950605 4.913424 0.000000 35 H 2.795593 7.125433 4.725422 3.519429 0.000000 36 H 7.804271 8.852310 8.521410 5.292209 5.201299 37 H 9.091309 8.502449 9.252816 5.688014 6.804477 38 H 11.009242 9.259718 10.901119 7.068913 8.938567 39 H 9.471134 7.452656 9.514669 5.040311 8.089231 40 H 7.146271 6.508800 7.576461 2.788279 5.628602 41 H 3.371775 5.127278 4.112862 3.184807 4.515874 42 H 3.388295 7.785682 4.639519 6.936893 6.027646 43 H 2.134419 7.874713 3.947431 6.557148 4.532980 44 H 2.797410 5.164552 2.698689 3.628766 2.582696 45 H 4.098317 4.601373 3.800510 2.523080 3.094027 46 H 4.289817 7.314881 6.172593 2.630114 3.062831 47 H 4.443120 8.542945 6.760334 3.901389 2.515376 48 H 3.113499 7.776569 5.645935 3.730013 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305736 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869274 10.176445 7.457806 5.543101 42 H 11.070241 12.230525 13.939304 11.678445 9.571276 43 H 9.653211 11.094004 13.090602 11.585123 9.263795 44 H 5.957522 7.007652 8.972098 8.262014 6.071080 45 H 4.828195 5.471311 7.275484 6.600919 4.537690 46 H 5.804936 6.862509 8.440006 6.354714 4.010032 47 H 5.388606 6.970185 8.868780 7.527611 5.132658 48 H 6.710720 8.106136 9.919342 8.072251 5.681537 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524318 6.482466 6.128964 4.755613 4.375893 47 H 4.897000 6.912706 6.021866 4.917779 4.847730 48 H 3.518095 5.185989 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119555348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000027 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000080 -0.000003196 -0.000001415 2 9 -0.000001027 -0.000001385 -0.000000305 3 9 0.000001254 0.000003282 0.000001063 4 8 0.000000514 0.000000968 0.000000276 5 7 -0.000002253 0.000000813 0.000001021 6 7 -0.000002249 0.000001589 0.000001447 7 7 -0.000003149 0.000002313 0.000001987 8 7 0.000000591 -0.000001047 -0.000000671 9 7 0.000001214 0.000001174 0.000000115 10 6 -0.000002843 0.000002504 0.000001953 11 6 -0.000002660 0.000001293 0.000001367 12 6 -0.000001478 -0.000000303 0.000000345 13 6 -0.000000108 0.000000013 0.000000004 14 6 0.000000611 -0.000001180 -0.000000707 15 6 0.000002037 -0.000000874 -0.000001012 16 6 0.000000440 -0.000001721 -0.000000900 17 6 0.000000138 -0.000002896 -0.000001301 18 6 0.000000452 -0.000001705 -0.000000846 19 6 0.000001205 0.000000690 0.000000081 20 6 0.000000615 -0.000001057 -0.000000686 21 6 0.000000116 -0.000001685 -0.000000775 22 6 0.000000161 -0.000001084 -0.000000559 23 6 0.000000915 0.000000093 -0.000000283 24 6 0.000001426 0.000000742 -0.000000179 25 6 0.000001235 0.000000166 -0.000000318 26 6 0.000000074 0.000000501 0.000000196 27 6 0.000000627 0.000001697 0.000000574 28 6 0.000000683 0.000002117 0.000000705 29 6 0.000000214 0.000001396 0.000000536 30 6 -0.000000396 0.000000189 0.000000221 31 6 -0.000000443 -0.000000219 0.000000032 32 1 -0.000003081 0.000003196 0.000002348 33 1 -0.000002748 0.000000928 0.000001241 34 1 0.000000553 0.000000601 0.000000118 35 1 0.000000171 -0.000001877 -0.000000875 36 1 -0.000000058 -0.000003658 -0.000001595 37 1 -0.000000430 -0.000002618 -0.000001001 38 1 -0.000000118 -0.000001587 -0.000000637 39 1 0.000001943 0.000001650 0.000000135 40 1 0.000001651 0.000000606 -0.000000238 41 1 0.000001011 0.000002295 0.000000696 42 1 0.000000272 0.000001771 0.000000692 43 1 -0.000000780 -0.000000407 0.000000058 44 1 -0.000002024 -0.000000960 0.000000168 45 1 -0.000001629 -0.000000631 0.000000229 46 1 0.000002524 -0.000000174 -0.000000839 47 1 0.000002550 -0.000001723 -0.000001534 48 1 0.000002199 -0.000000601 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000061 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 2.00D-11 DEPred=-1.64D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00157 0.00300 0.00342 0.00688 Eigenvalues --- 0.00933 0.00999 0.01271 0.01348 0.01626 Eigenvalues --- 0.01724 0.01810 0.01894 0.02099 0.02107 Eigenvalues --- 0.02151 0.02158 0.02188 0.02193 0.02202 Eigenvalues --- 0.02210 0.02215 0.02222 0.02229 0.02234 Eigenvalues --- 0.02246 0.02267 0.02271 0.02289 0.02394 Eigenvalues --- 0.02487 0.02525 0.02865 0.03691 0.04533 Eigenvalues --- 0.04836 0.05122 0.05302 0.05446 0.05570 Eigenvalues --- 0.05661 0.05951 0.06701 0.06928 0.07350 Eigenvalues --- 0.07639 0.08471 0.08596 0.09505 0.12713 Eigenvalues --- 0.15595 0.15744 0.15842 0.15956 0.15987 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16015 0.16071 0.16222 0.17240 0.17467 Eigenvalues --- 0.18926 0.19715 0.21032 0.21999 0.22125 Eigenvalues --- 0.22626 0.22898 0.23213 0.23607 0.23888 Eigenvalues --- 0.24375 0.24654 0.24864 0.24938 0.24959 Eigenvalues --- 0.25053 0.25230 0.25491 0.25964 0.26806 Eigenvalues --- 0.28098 0.29375 0.29645 0.30632 0.31384 Eigenvalues --- 0.33144 0.34113 0.34496 0.34574 0.34641 Eigenvalues --- 0.34712 0.34850 0.34990 0.35310 0.35424 Eigenvalues --- 0.35493 0.35540 0.35549 0.35571 0.35592 Eigenvalues --- 0.35645 0.35796 0.36063 0.36415 0.37563 Eigenvalues --- 0.38914 0.39441 0.40048 0.42315 0.42539 Eigenvalues --- 0.43146 0.43856 0.45814 0.46018 0.46552 Eigenvalues --- 0.46663 0.46961 0.47335 0.47503 0.47747 Eigenvalues --- 0.48078 0.49433 0.50408 0.51595 0.52558 Eigenvalues --- 0.53209 0.53618 0.54114 0.56245 0.60231 Eigenvalues --- 0.65144 0.68560 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.04869846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34766 0.65234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 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0.00000 3.14039 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 -0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 -0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.219904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963150 7.944532 6.662018 2 9 0 -2.015797 10.801309 2.890792 3 9 0 2.345714 9.537555 -0.061209 4 8 0 1.107294 8.410604 4.436681 5 7 0 1.135682 11.166807 5.059076 6 7 0 2.180033 10.896432 5.867480 7 7 0 2.709519 12.546035 4.417488 8 7 0 -0.482227 7.355807 6.490060 9 7 0 3.711485 4.228951 12.043232 10 6 0 3.096635 11.747677 5.447581 11 6 0 1.470297 12.146248 4.199443 12 6 0 -0.086456 10.391507 5.136538 13 6 0 -0.045274 9.172126 4.180289 14 6 0 -1.329652 8.305980 4.364293 15 6 0 -1.301572 7.077284 3.445347 16 6 0 -1.462152 7.859045 5.796978 17 6 0 -2.194877 7.254536 8.033972 18 6 0 -0.875726 7.013193 7.768931 19 6 0 2.937676 4.701920 11.323436 20 6 0 0.107752 6.425906 8.697054 21 6 0 -0.142648 6.375299 10.074506 22 6 0 0.779761 5.807954 10.939361 23 6 0 1.975788 5.288859 10.429610 24 6 0 2.242317 5.341889 9.057294 25 6 0 1.310361 5.908312 8.200338 26 6 0 0.058539 9.665424 2.742075 27 6 0 1.172702 9.356774 1.962728 28 6 0 1.261813 9.847912 0.669261 29 6 0 0.281009 10.645969 0.102860 30 6 0 -0.835393 10.960077 0.871451 31 6 0 -0.924255 10.467967 2.162716 32 1 0 4.075285 11.798907 5.903079 33 1 0 0.787139 12.529950 3.453953 34 1 0 0.980993 7.981503 5.302104 35 1 0 -2.195653 8.925382 4.117027 36 1 0 -2.751509 7.049308 8.936247 37 1 0 -1.056544 6.797016 10.478903 38 1 0 0.584888 5.771865 12.005116 39 1 0 3.171442 4.938639 8.670679 40 1 0 1.506023 5.947081 7.135045 41 1 0 1.964437 8.741278 2.369771 42 1 0 0.393630 11.009120 -0.911512 43 1 0 -1.635846 11.580386 0.485842 44 1 0 -0.933718 11.037852 4.901444 45 1 0 -0.172708 10.050768 6.169874 46 1 0 -0.412690 6.478410 3.654095 47 1 0 -2.188585 6.461759 3.609454 48 1 0 -1.281142 7.383895 2.397160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825018 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662387 4.225984 4.799450 0.000000 5 N 5.454622 3.842768 5.507808 2.825744 0.000000 6 N 5.983087 5.145358 6.084681 3.062236 1.348069 7 N 7.641395 5.263410 5.407590 4.435006 2.188806 8 N 2.555611 5.213257 7.461661 2.802773 4.380532 9 N 9.344184 12.639811 13.287742 9.062431 10.175807 10 C 7.256704 5.793941 5.982917 4.014405 2.081750 11 C 6.585905 3.959076 5.071961 3.760729 1.345452 12 C 4.073100 2.988925 5.801832 2.416363 1.449383 13 C 4.022432 2.863565 4.882691 1.405014 2.479047 14 C 2.842270 2.978031 5.883040 2.440264 3.839912 15 C 3.722893 3.832233 5.625971 2.926281 5.026780 16 C 1.734531 4.172452 7.185791 2.959168 4.270191 17 C 1.717148 6.250118 9.558300 5.018100 5.937044 18 C 2.539683 6.280592 8.835223 4.121773 5.351784 19 C 8.189206 11.526011 12.383211 8.033183 9.180640 20 C 3.984726 7.574054 9.560230 4.805089 6.063635 21 C 4.697105 8.643148 10.905252 6.122899 7.053171 22 C 6.072068 9.875637 11.720694 7.011840 7.963776 23 C 6.755772 10.156458 11.324555 6.812838 8.006165 24 C 6.293487 9.271599 10.037997 5.661744 7.151227 25 C 4.977501 7.949593 9.082759 4.524137 6.127790 26 C 5.240040 2.369646 3.620210 2.355026 2.963592 27 C 6.417400 3.621397 2.346265 2.649521 3.586775 28 C 7.575375 4.072701 1.343409 4.035243 4.585397 29 C 7.800312 3.615524 2.349150 4.945868 5.056264 30 C 6.866697 2.344419 3.607334 4.794237 4.632934 31 C 5.546939 1.353764 4.062536 3.678430 3.622239 32 H 8.060506 6.868068 6.608923 4.737076 3.123005 33 H 6.736646 3.340928 4.872365 4.247030 2.134493 34 H 4.172169 4.769328 5.748816 0.974185 3.198304 35 H 2.833389 2.248356 6.201324 3.358069 4.124225 36 H 2.453230 7.153063 10.636130 6.081905 6.862689 37 H 4.418207 8.633305 11.409639 6.617726 7.299003 38 H 6.771835 10.729854 12.762332 8.032251 8.812278 39 H 7.120627 9.730645 9.903420 5.851665 7.481849 40 H 4.918035 7.347137 8.085953 3.675472 5.629594 41 H 6.583259 4.511924 2.586328 2.261892 3.715156 42 H 8.832781 4.506222 2.588272 5.988720 6.018590 43 H 7.288780 2.556385 4.508353 5.760335 5.363477 44 H 4.097174 2.295555 6.134614 3.359191 2.079397 45 H 3.530581 3.835710 6.740344 2.707859 2.047267 46 H 4.207370 4.673333 5.547129 2.579955 5.133468 47 H 3.480907 4.402048 6.595010 3.917285 5.940508 48 H 4.618709 3.530171 4.882203 3.304301 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473395 6.435936 0.000000 9 N 9.216320 11.328274 7.629035 0.000000 10 C 1.319505 1.359532 5.760515 10.020573 0.000000 11 C 2.201843 1.320244 5.657526 11.368005 2.088464 12 C 2.434378 3.602291 3.347257 10.005192 3.473904 13 C 3.282047 4.362157 2.970687 10.018687 4.255712 14 C 4.613881 5.856262 2.477870 10.049942 5.710587 15 C 5.707380 6.851361 3.165308 10.352168 6.720545 16 C 4.743016 6.424462 1.301486 8.885933 6.002173 17 C 6.090725 8.070442 2.308050 7.753287 7.407958 18 C 5.294594 7.395844 1.381209 6.860332 6.601792 19 C 8.289358 10.453435 6.488480 1.157837 9.175708 20 C 5.682116 7.908215 2.466498 5.386132 6.914748 21 C 6.598072 8.843907 3.731617 4.830843 7.795116 22 C 7.319655 9.573951 4.876960 3.508104 8.414740 23 C 7.231847 9.452543 5.082732 2.596118 8.233664 24 C 6.405602 8.581713 4.250846 3.508976 7.402297 25 C 5.574935 7.767044 2.869436 4.832544 6.698256 26 C 3.972942 4.258242 4.435555 11.375885 4.570073 27 C 4.316520 4.308020 5.219137 11.591227 4.643505 28 C 5.381821 4.839930 6.567645 12.920559 5.459673 29 C 6.074525 5.303199 7.225235 13.982803 6.140648 30 C 5.835850 5.258901 6.684628 13.812706 6.084581 31 C 4.852367 4.754648 5.348536 12.571397 5.347481 32 H 2.099454 2.151859 6.391917 9.753874 1.080675 33 H 3.230116 2.150396 6.131965 12.297728 3.149647 34 H 3.202211 4.960373 1.985887 8.184134 4.322172 35 H 5.108400 6.104107 3.321246 10.944198 6.143617 36 H 6.966908 8.969728 3.350733 7.705716 8.273225 37 H 6.967486 9.163798 4.068532 5.637037 8.189758 38 H 8.153297 10.391127 5.836390 3.486782 9.220654 39 H 6.658536 8.727857 4.893577 3.488469 7.533721 40 H 5.153356 7.237383 2.520645 5.648570 6.246958 41 H 4.114016 4.384571 4.988233 10.816151 4.448957 42 H 7.011324 6.010299 8.300427 14.993474 6.949084 43 H 6.632553 5.939067 7.431590 14.704109 6.858806 44 H 3.263230 3.972658 4.035468 10.906153 4.128664 45 H 2.518329 4.195766 2.731508 9.136566 3.753640 46 H 5.580341 6.866370 2.969404 9.614911 6.580056 47 H 6.621920 7.852564 3.465382 10.532088 7.697610 48 H 6.029989 6.830431 4.170238 11.310469 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550161 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826346 3.914167 2.550840 1.534583 0.000000 16 C 5.434288 2.956702 2.519009 1.506616 2.483365 17 C 7.215675 4.762473 4.811322 3.914166 4.678130 18 C 6.677823 4.354934 4.269542 3.670001 4.344978 19 C 10.407809 8.932775 8.938975 8.923508 9.256234 20 C 7.403198 5.333008 5.288317 4.936965 5.476396 21 C 8.391770 6.365266 6.524838 6.143536 6.766213 22 C 9.277785 7.445269 7.594957 7.343110 7.880570 23 C 9.278700 7.635867 7.630102 7.537706 7.919563 24 C 8.396072 6.803980 6.609762 6.600685 6.860371 25 C 7.412461 5.606871 5.352665 5.237721 5.549651 26 C 3.204913 2.506326 1.524001 2.531156 3.007151 27 C 3.587843 3.567803 2.536758 3.624012 3.676447 28 C 4.217582 4.697860 3.806900 4.769330 4.685507 29 C 4.521861 5.053483 4.347885 5.121483 5.139289 30 C 4.218855 4.367511 3.843107 4.414575 4.681703 31 C 3.563532 3.090530 2.553902 3.112150 3.644755 32 H 3.131930 4.459646 5.181408 6.616777 7.566026 33 H 1.081521 2.857832 3.534892 4.811595 5.839037 34 H 4.335940 2.641018 1.931133 2.514728 3.078191 35 H 4.880569 2.763627 2.165413 1.093049 2.160092 36 H 8.138781 5.719317 5.869344 4.950118 5.679180 37 H 8.627330 6.511704 6.807080 6.303968 7.043401 38 H 10.116582 8.304767 8.554927 8.274622 8.861856 39 H 8.650750 7.268962 6.959401 7.081228 7.203177 40 H 6.859205 5.126688 4.640906 4.613298 4.772192 41 H 3.896882 3.818954 2.739077 3.875387 3.820020 42 H 5.345478 6.098429 5.430804 6.173393 6.108622 43 H 4.874337 5.044107 4.688132 5.085064 5.398920 44 H 2.738729 1.091277 2.188683 2.812191 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187957 46 H 5.997286 4.197189 2.769112 2.164536 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092061 48 H 5.787801 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758549 2.487137 3.722536 1.400320 26 C 3.861080 6.236540 5.759901 10.323059 6.779282 27 C 4.887445 7.253965 6.587900 10.602153 7.421270 28 C 6.137513 8.538927 7.937886 11.949945 8.802695 29 C 6.574841 8.974094 8.561761 12.972699 9.575965 30 C 5.854062 8.178077 7.946997 12.753218 9.093310 31 C 4.505959 6.812655 6.585399 11.492632 7.752475 32 H 6.796836 8.031622 7.134212 9.002313 7.239942 33 H 5.689151 7.595985 7.198526 11.306265 8.075335 34 H 2.495767 4.251792 3.235779 7.130267 3.835116 35 H 2.120691 4.258425 4.328403 9.804133 5.703481 36 H 3.489001 1.079841 2.209636 6.601191 2.936191 37 H 4.817971 2.735473 2.724586 4.588731 2.160623 38 H 6.862046 5.069062 4.649682 2.673029 3.405687 39 H 6.185234 5.879299 4.636431 2.673537 3.405709 40 H 3.775724 4.026682 2.685355 4.598117 2.150420 41 H 4.926012 7.182860 6.340642 9.870750 6.988757 42 H 7.640074 10.040865 9.639958 13.998103 10.649512 43 H 6.487427 8.717784 8.630204 13.626586 9.850523 44 H 3.344554 5.071167 4.942037 9.817011 6.063114 45 H 2.570091 3.922109 3.504009 8.052568 4.427744 46 H 2.756714 4.791857 4.175198 8.555680 5.070015 47 H 2.695436 4.494986 4.396468 9.427678 5.581946 48 H 3.437629 5.711856 5.399788 10.230827 6.521919 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039274 9.088219 9.051428 7.958883 6.743558 27 C 8.741869 9.660666 9.427670 8.221693 7.128718 28 C 10.123744 11.046655 10.796255 9.572081 8.499408 29 C 10.855958 11.877916 11.756388 10.590650 9.437908 30 C 10.305159 11.424356 11.464024 10.394439 9.156265 31 C 8.941883 10.082107 10.177177 9.156367 7.889033 32 H 8.037866 8.492122 8.202322 7.416328 6.900820 33 H 9.087132 10.060647 10.124528 9.229474 8.163824 34 H 5.159291 6.045120 5.876331 4.760247 3.578598 35 H 6.797742 8.069428 8.394874 7.546073 6.169949 36 H 2.925077 4.245384 5.260859 5.279036 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330702 9.134862 8.768142 7.507065 6.515292 42 H 11.935346 12.947757 12.800221 11.615173 10.482579 43 H 11.012041 12.183274 12.308766 11.288435 10.018284 44 H 7.008977 8.169717 8.489803 7.733193 6.498521 45 H 5.362474 6.454197 6.740709 6.028522 4.845845 46 H 6.426915 7.412594 7.281996 6.126606 4.895125 47 H 6.781610 7.935116 8.076647 7.110975 5.798720 48 H 7.826562 8.927491 8.917231 7.806531 6.524578 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538767 5.469494 6.254187 7.026260 7.080655 33 H 3.040253 3.527245 3.895273 3.877547 3.430223 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742177 4.021557 4.969127 5.020738 4.064980 36 H 7.287537 8.327893 9.606352 10.008040 9.165509 37 H 8.326444 9.167722 10.531468 11.147454 10.472971 38 H 10.061847 10.679262 12.065405 12.865182 12.365000 39 H 8.196402 8.277166 9.579684 10.692789 10.636748 40 H 5.934598 6.204028 7.555295 8.545866 8.357330 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987366 4.914030 4.965435 4.031943 45 H 3.457133 4.471223 5.688211 6.113001 5.416575 46 H 3.348268 3.695832 4.802785 5.519152 5.292176 47 H 4.008164 4.731921 5.658270 5.991887 5.437155 48 H 2.668161 3.178417 3.940005 4.283136 3.913510 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950595 4.913412 0.000000 35 H 2.795596 7.125432 4.725423 3.519431 0.000000 36 H 7.804282 8.852340 8.521445 5.292216 5.201299 37 H 9.091334 8.502514 9.252871 5.688041 6.804481 38 H 11.009256 9.259749 10.901147 7.068929 8.938569 39 H 9.471103 7.452504 9.514575 5.040276 8.089225 40 H 7.146237 6.508664 7.576371 2.788225 5.628597 41 H 3.371775 5.127284 4.112847 3.184807 4.515877 42 H 3.388295 7.785692 4.639510 6.936893 6.027649 43 H 2.134419 7.874721 3.947431 6.557148 4.532983 44 H 2.797409 5.164551 2.698692 3.628762 2.582696 45 H 4.098317 4.601371 3.800511 2.523075 3.094023 46 H 4.289811 7.314885 6.172584 2.630129 3.062831 47 H 4.443117 8.542947 6.760330 3.901399 2.515376 48 H 3.113491 7.776574 5.645926 3.730026 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305720 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293393 4.959748 4.301510 0.000000 40 H 4.752453 4.297734 4.959514 2.479668 0.000000 41 H 8.259631 8.869300 10.176464 7.457772 5.543059 42 H 11.070247 12.230551 13.939322 11.678415 9.571245 43 H 9.653223 11.094029 13.090616 11.585093 9.263766 44 H 5.957556 7.007697 8.972119 8.261953 6.071017 45 H 4.828229 5.471361 7.275507 6.600850 4.537613 46 H 5.804923 6.862511 8.440019 6.354763 4.010085 47 H 5.388582 6.970168 8.868779 7.527668 5.132720 48 H 6.710706 8.106135 9.919351 8.072288 5.681573 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962645 4.503873 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524315 6.482458 6.128956 4.755614 4.375898 47 H 4.897001 6.912703 6.021861 4.917780 4.847731 48 H 3.518099 5.185984 4.624877 4.443370 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360623 0.0722594 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9121479213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000004 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000164 -0.000003252 -0.000001450 2 9 -0.000001057 -0.000001346 -0.000000251 3 9 0.000001193 0.000003295 0.000001080 4 8 0.000000499 0.000000921 0.000000380 5 7 -0.000002550 0.000000869 0.000001028 6 7 -0.000002117 0.000001612 0.000001516 7 7 -0.000003333 0.000002400 0.000002206 8 7 0.000000633 -0.000001069 -0.000000701 9 7 0.000001174 0.000001193 0.000000073 10 6 -0.000002634 0.000002382 0.000001738 11 6 -0.000002660 0.000001241 0.000001323 12 6 -0.000001310 -0.000000390 0.000000231 13 6 -0.000000190 -0.000000005 0.000000203 14 6 0.000000865 -0.000001054 -0.000000648 15 6 0.000001969 -0.000000937 -0.000001001 16 6 0.000000271 -0.000001671 -0.000000852 17 6 0.000000087 -0.000002881 -0.000001208 18 6 0.000000434 -0.000001697 -0.000000945 19 6 0.000001230 0.000000699 0.000000107 20 6 0.000000567 -0.000001057 -0.000000588 21 6 0.000000134 -0.000001667 -0.000000805 22 6 0.000000206 -0.000001027 -0.000000610 23 6 0.000000926 0.000000075 -0.000000174 24 6 0.000001275 0.000000778 -0.000000296 25 6 0.000001355 0.000000054 -0.000000325 26 6 0.000000107 0.000000472 0.000000071 27 6 0.000000657 0.000001642 0.000000588 28 6 0.000000664 0.000002141 0.000000639 29 6 0.000000262 0.000001414 0.000000517 30 6 -0.000000350 0.000000172 0.000000250 31 6 -0.000000455 -0.000000222 -0.000000068 32 1 -0.000003070 0.000003190 0.000002370 33 1 -0.000002710 0.000001000 0.000001275 34 1 0.000000511 0.000000664 0.000000010 35 1 0.000000166 -0.000001868 -0.000000894 36 1 -0.000000030 -0.000003691 -0.000001587 37 1 -0.000000418 -0.000002548 -0.000000995 38 1 -0.000000092 -0.000001542 -0.000000625 39 1 0.000001950 0.000001592 0.000000137 40 1 0.000001617 0.000000563 -0.000000251 41 1 0.000000982 0.000002316 0.000000711 42 1 0.000000287 0.000001767 0.000000715 43 1 -0.000000807 -0.000000398 0.000000082 44 1 -0.000002040 -0.000000968 0.000000144 45 1 -0.000001679 -0.000000646 0.000000239 46 1 0.000002531 -0.000000148 -0.000000852 47 1 0.000002561 -0.000001738 -0.000001542 48 1 0.000002224 -0.000000631 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000063 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -1.09D-11 DEPred=-1.22D-11 R= 8.95D-01 Trust test= 8.95D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00193 0.00291 0.00335 0.00671 Eigenvalues --- 0.00838 0.00984 0.01290 0.01349 0.01645 Eigenvalues --- 0.01719 0.01806 0.01889 0.02095 0.02103 Eigenvalues --- 0.02151 0.02159 0.02192 0.02196 0.02202 Eigenvalues --- 0.02210 0.02213 0.02221 0.02231 0.02234 Eigenvalues --- 0.02244 0.02262 0.02269 0.02288 0.02397 Eigenvalues --- 0.02471 0.02490 0.02865 0.03677 0.04522 Eigenvalues --- 0.04746 0.05109 0.05272 0.05446 0.05569 Eigenvalues --- 0.05663 0.05938 0.06688 0.06915 0.07262 Eigenvalues --- 0.07590 0.08460 0.08588 0.09441 0.12649 Eigenvalues --- 0.15507 0.15696 0.15758 0.15979 0.15985 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16017 0.16067 0.16187 0.17210 0.17306 Eigenvalues --- 0.18951 0.19491 0.20722 0.22020 0.22156 Eigenvalues --- 0.22777 0.22940 0.23149 0.23597 0.24121 Eigenvalues --- 0.24357 0.24665 0.24839 0.24940 0.24956 Eigenvalues --- 0.25049 0.25209 0.25515 0.25949 0.26651 Eigenvalues --- 0.28044 0.29402 0.29664 0.30616 0.31411 Eigenvalues --- 0.33176 0.34174 0.34476 0.34562 0.34618 Eigenvalues --- 0.34705 0.34884 0.34972 0.35328 0.35429 Eigenvalues --- 0.35493 0.35536 0.35546 0.35569 0.35591 Eigenvalues --- 0.35651 0.35793 0.36078 0.36379 0.37398 Eigenvalues --- 0.38919 0.39114 0.40059 0.42278 0.42554 Eigenvalues --- 0.43152 0.43727 0.45819 0.46167 0.46558 Eigenvalues --- 0.46886 0.46984 0.47377 0.47445 0.47811 Eigenvalues --- 0.48073 0.49618 0.50354 0.51536 0.52475 Eigenvalues --- 0.53038 0.53645 0.54126 0.56148 0.60195 Eigenvalues --- 0.65040 0.68213 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.77592826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43875 0.56125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94486 A16 1.90321 -0.00000 -0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 -0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A44 2.24706 0.00000 -0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 -0.00000 0.00000 2.08164 A51 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 0.00000 -0.00000 0.00000 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0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.607691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.944626 6.662054 2 9 0 -2.015811 10.801276 2.890763 3 9 0 2.345741 9.537557 -0.061193 4 8 0 1.107308 8.410642 4.436704 5 7 0 1.135648 11.166850 5.059067 6 7 0 2.179994 10.896506 5.867488 7 7 0 2.709474 12.546089 4.417471 8 7 0 -0.482220 7.355800 6.490064 9 7 0 3.711451 4.228818 12.043195 10 6 0 3.096589 11.747756 5.447584 11 6 0 1.470260 12.146279 4.199419 12 6 0 -0.086478 10.391532 5.136528 13 6 0 -0.045270 9.172141 4.180294 14 6 0 -1.329635 8.305977 4.364299 15 6 0 -1.301526 7.077268 3.445373 16 6 0 -1.462138 7.859064 5.796990 17 6 0 -2.194849 7.254622 8.034007 18 6 0 -0.875712 7.013221 7.768947 19 6 0 2.937651 4.701818 11.323409 20 6 0 0.107758 6.425904 8.697059 21 6 0 -0.142623 6.375317 10.074515 22 6 0 0.779776 5.807940 10.939360 23 6 0 1.975773 5.288792 10.429594 24 6 0 2.242283 5.341802 9.057274 25 6 0 1.310338 5.908257 8.200329 26 6 0 0.058546 9.665423 2.742074 27 6 0 1.172719 9.356782 1.962738 28 6 0 1.261830 9.847905 0.669265 29 6 0 0.281016 10.645938 0.102848 30 6 0 -0.835396 10.960037 0.871427 31 6 0 -0.924258 10.467942 2.162697 32 1 0 4.075233 11.799009 5.903093 33 1 0 0.787106 12.529958 3.453912 34 1 0 0.981001 7.981531 5.302121 35 1 0 -2.195644 8.925361 4.117016 36 1 0 -2.751473 7.049428 8.936294 37 1 0 -1.056495 6.797074 10.478923 38 1 0 0.584918 5.771866 12.005118 39 1 0 3.171386 4.938511 8.670648 40 1 0 1.505984 5.947011 7.135031 41 1 0 1.964462 8.741305 2.369795 42 1 0 0.393638 11.009078 -0.911528 43 1 0 -1.635858 11.580327 0.485805 44 1 0 -0.933749 11.037862 4.901419 45 1 0 -0.172734 10.050804 6.169867 46 1 0 -0.412638 6.478410 3.654139 47 1 0 -2.188532 6.461731 3.609481 48 1 0 -1.281091 7.383862 2.397182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824985 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662372 4.225984 4.799451 0.000000 5 N 5.454555 3.842770 5.507811 2.825743 0.000000 6 N 5.983019 5.145362 6.084692 3.062241 1.348069 7 N 7.641328 5.263414 5.407587 4.435000 2.188806 8 N 2.555611 5.213269 7.461661 2.802780 4.380566 9 N 9.344183 12.639848 13.287742 9.062445 10.175908 10 C 7.256636 5.793945 5.982924 4.014405 2.081751 11 C 6.585840 3.959079 5.071953 3.760721 1.345452 12 C 4.073037 2.988926 5.801833 2.416362 1.449382 13 C 4.022407 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883040 2.440264 3.839911 15 C 3.722933 3.832236 5.625974 2.926279 5.026780 16 C 1.734530 4.172448 7.185791 2.959167 4.270184 17 C 1.717148 6.250102 9.558295 5.018088 5.937003 18 C 2.539683 6.280595 8.835220 4.121771 5.351790 19 C 8.189206 11.526045 12.383210 8.033196 9.180732 20 C 3.984725 7.574068 9.560227 4.805092 6.063672 21 C 4.697106 8.643162 10.905242 6.122891 7.053190 22 C 6.072069 9.875658 11.720685 7.011838 7.963819 23 C 6.755772 10.156486 11.324553 6.812849 8.006244 24 C 6.293486 9.271628 10.038003 5.661767 7.151328 25 C 4.977500 7.949616 9.082765 4.524160 6.127874 26 C 5.240022 2.369647 3.620210 2.355026 2.963594 27 C 6.417390 3.621397 2.346265 2.649522 3.586777 28 C 7.575365 4.072701 1.343409 4.035244 4.585400 29 C 7.800299 3.615524 2.349150 4.945869 5.056268 30 C 6.866677 2.344419 3.607334 4.794238 4.632938 31 C 5.546916 1.353764 4.062536 3.678430 3.622242 32 H 8.060437 6.868072 6.608935 4.737078 3.123005 33 H 6.736587 3.340931 4.872347 4.247019 2.134494 34 H 4.172151 4.769328 5.748815 0.974185 3.198320 35 H 2.833385 2.248354 6.201322 3.358069 4.124226 36 H 2.453230 7.153042 10.636124 6.081891 6.862635 37 H 4.418209 8.633314 11.409624 6.617708 7.298992 38 H 6.771837 10.729876 12.762319 8.032243 8.812309 39 H 7.120625 9.730678 9.903432 5.851700 7.481975 40 H 4.918032 7.347159 8.085967 3.675512 5.629698 41 H 6.583252 4.511924 2.586328 2.261894 3.715156 42 H 8.832769 4.506222 2.588272 5.988721 6.018594 43 H 7.288758 2.556385 4.508353 5.760336 5.363481 44 H 4.097106 2.295555 6.134614 3.359190 2.079397 45 H 3.530506 3.835710 6.740345 2.707858 2.047267 46 H 4.207408 4.673337 5.547137 2.579954 5.133467 47 H 3.480971 4.402050 6.595012 3.917284 5.940507 48 H 4.618745 3.530178 4.882204 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473431 6.435965 0.000000 9 N 9.216440 11.328398 7.629034 0.000000 10 C 1.319504 1.359532 5.760548 10.020706 0.000000 11 C 2.201843 1.320244 5.657555 11.368111 2.088465 12 C 2.434378 3.602291 3.347289 10.005267 3.473904 13 C 3.282051 4.362154 2.970700 10.018713 4.255713 14 C 4.613883 5.856259 2.477867 10.049937 5.710587 15 C 5.707382 6.851358 3.165278 10.352109 6.720545 16 C 4.743011 6.424455 1.301486 8.885932 6.002166 17 C 6.090679 8.070398 2.308050 7.753287 7.407911 18 C 5.294599 7.395848 1.381209 6.860332 6.601796 19 C 8.289468 10.453546 6.488480 1.157837 9.175828 20 C 5.682158 7.908253 2.466498 5.386132 6.914789 21 C 6.598089 8.843926 3.731617 4.830843 7.795132 22 C 7.319699 9.573997 4.876960 3.508105 8.414787 23 C 7.231941 9.452634 5.082731 2.596118 8.233763 24 C 6.405727 8.581828 4.250844 3.508976 7.402428 25 C 5.575040 7.767136 2.869434 4.832544 6.698361 26 C 3.972949 4.258240 4.435562 11.375906 4.570077 27 C 4.316529 4.308016 5.219141 11.591237 4.643509 28 C 5.381832 4.839929 6.567647 12.920567 5.459680 29 C 6.074536 5.303202 7.225238 13.982818 6.140656 30 C 5.835859 5.258906 6.684634 13.812731 6.084589 31 C 4.852373 4.754651 5.348544 12.571424 5.347487 32 H 2.099454 2.151859 6.391950 9.754024 1.080675 33 H 3.230116 2.150396 6.131991 12.297824 3.149647 34 H 3.202234 4.960384 1.985891 8.184149 4.322189 35 H 5.108402 6.104107 3.321249 10.944204 6.143619 36 H 6.966846 8.969670 3.350733 7.705716 8.273162 37 H 6.967463 9.163782 4.068534 5.637038 8.189734 38 H 8.153325 10.391161 5.836391 3.486783 9.220683 39 H 6.658698 8.728007 4.893574 3.488468 7.533893 40 H 5.153490 7.237496 2.520640 5.648570 6.247091 41 H 4.114025 4.384563 4.988235 10.816154 4.448960 42 H 7.011334 6.010302 8.300429 14.993487 6.949094 43 H 6.632560 5.939074 7.431597 14.704137 6.858815 44 H 3.263229 3.972660 4.035498 10.906233 4.128664 45 H 2.518327 4.195767 2.731548 9.136651 3.753639 46 H 5.580343 6.866366 2.969364 9.614834 6.580055 47 H 6.621922 7.852561 3.465345 10.532010 7.697609 48 H 6.029992 6.830429 4.170212 11.310409 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338067 1.550160 0.000000 14 C 4.755472 2.547807 1.560030 0.000000 15 C 5.826342 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956695 2.519006 1.506616 2.483365 17 C 7.215636 4.762438 4.811307 3.914166 4.678145 18 C 6.677829 4.354941 4.269543 3.669999 4.344964 19 C 10.407905 8.932844 8.938999 8.923503 9.256178 20 C 7.403234 5.333041 5.288327 4.936961 5.476364 21 C 8.391791 6.365286 6.524841 6.143535 6.766189 22 C 9.277829 7.445306 7.594967 7.343108 7.880536 23 C 9.278780 7.635928 7.630122 7.537701 7.919513 24 C 8.396171 6.804054 6.609790 6.600678 6.860310 25 C 7.412542 5.606936 5.352690 5.237714 5.549597 26 C 3.204908 2.506327 1.524001 2.531156 3.007154 27 C 3.587835 3.567804 2.536758 3.624012 3.676450 28 C 4.217576 4.697861 3.806900 4.769330 4.685510 29 C 4.521860 5.053484 4.347885 5.121482 5.139292 30 C 4.218856 4.367512 3.843107 4.414574 4.681706 31 C 3.563533 3.090531 2.553902 3.112149 3.644758 32 H 3.131930 4.459646 5.181410 6.616779 7.566027 33 H 1.081521 2.857832 3.534885 4.811591 5.839031 34 H 4.335949 2.641030 1.931134 2.514720 3.078171 35 H 4.880569 2.763629 2.165413 1.093049 2.160093 36 H 8.138729 5.719273 5.869325 4.950118 5.679201 37 H 8.627321 6.511702 6.807074 6.303969 7.043392 38 H 10.116616 8.304795 8.554933 8.274621 8.861827 39 H 8.650875 7.269052 6.959438 7.081219 7.203105 40 H 6.859302 5.126765 4.640940 4.613287 4.772125 41 H 3.896871 3.818954 2.739077 3.875388 3.820022 42 H 5.345476 6.098430 5.430804 6.173393 6.108625 43 H 4.874341 5.044109 4.688132 5.085062 5.398923 44 H 2.738732 1.091277 2.188682 2.812191 4.235757 45 H 3.312569 1.091479 2.178692 2.764583 4.187954 46 H 5.997280 4.197187 2.769112 2.164535 1.091942 47 H 6.785932 4.711034 3.502246 2.169954 1.092060 48 H 5.787798 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024645 2.501997 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790015 24 C 5.539747 4.939038 3.765013 2.455297 2.420997 25 C 4.155515 3.758550 2.487137 3.722536 1.400320 26 C 3.861078 6.236529 5.759901 10.323078 6.779289 27 C 4.887445 7.253957 6.587898 10.602162 7.421271 28 C 6.137512 8.538920 7.937883 11.949953 8.802696 29 C 6.574839 8.974086 8.561759 12.972712 9.575969 30 C 5.854059 8.178066 7.946997 12.753240 9.093318 31 C 4.505956 6.812643 6.585399 11.492657 7.752484 32 H 6.796830 8.031573 7.134215 9.002446 7.239984 33 H 5.689144 7.595952 7.198532 11.306352 8.075368 34 H 2.495761 4.251778 3.235774 7.130281 3.835119 35 H 2.120691 4.258425 4.328406 9.804139 5.703485 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817974 2.735473 2.724587 4.588732 2.160623 38 H 6.862047 5.069062 4.649683 2.673029 3.405687 39 H 6.185231 5.879299 4.636430 2.673536 3.405709 40 H 3.775719 4.026682 2.685354 4.598117 2.150420 41 H 4.926012 7.182853 6.340639 9.870753 6.988755 42 H 7.640072 10.040857 9.639957 13.998115 10.649515 43 H 6.487423 8.717772 8.630205 13.626611 9.850531 44 H 3.344547 5.071132 4.942045 9.817084 6.063149 45 H 2.570083 3.922066 3.504018 8.052648 4.427785 46 H 2.756712 4.791870 4.175177 8.555607 5.069971 47 H 2.695437 4.495013 4.396452 9.427605 5.581907 48 H 3.437629 5.711870 5.399775 10.230771 6.521890 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039276 9.088225 9.051443 7.958904 6.743576 27 C 8.741864 9.660664 9.427677 8.221707 7.128730 28 C 10.123739 11.046653 10.796261 9.572091 8.499417 29 C 10.855958 11.877920 11.756398 10.590664 9.437919 30 C 10.305165 11.424367 11.464042 10.394458 9.156279 31 C 8.941890 10.082120 10.177198 9.156390 7.889052 32 H 8.037880 8.492169 8.202430 7.416474 6.900934 33 H 9.087155 10.060691 10.124601 9.229560 8.163893 34 H 5.159283 6.045118 5.876342 4.760270 3.578622 35 H 6.797751 8.069437 8.394879 7.546074 6.169949 36 H 2.925076 4.245384 5.260860 5.279036 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330692 9.134854 8.768143 7.507075 6.515302 42 H 11.935346 12.947760 12.800230 11.615185 10.482588 43 H 11.012050 12.183290 12.308787 11.288456 10.018299 44 H 7.009003 8.169759 8.489866 7.733265 6.498582 45 H 5.362498 6.454241 6.740780 6.028609 4.845923 46 H 6.426878 7.412545 7.281929 6.126528 4.895054 47 H 6.781584 7.935075 8.076581 7.110894 5.798647 48 H 7.826540 8.927458 8.917182 7.806472 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538773 5.469502 6.254198 7.026272 7.080665 33 H 3.040242 3.527228 3.895257 3.877536 3.430218 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742176 4.021556 4.969125 5.020735 4.064976 36 H 7.287523 8.327883 9.606343 10.008029 9.165494 37 H 8.326438 9.167710 10.531457 11.147450 10.472972 38 H 10.061851 10.679257 12.065400 12.865185 12.365011 39 H 8.196430 8.277188 9.579701 10.692809 10.636772 40 H 5.934622 6.204049 7.555311 8.545880 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987365 4.914030 4.965435 4.031944 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348272 3.695838 4.802792 5.519159 5.292182 47 H 4.008166 4.731923 5.658272 5.991889 5.437157 48 H 2.668164 3.178418 3.940006 4.283140 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384137 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950614 4.913416 0.000000 35 H 2.795593 7.125435 4.725423 3.519426 0.000000 36 H 7.804265 8.852273 8.521400 5.292201 5.201298 37 H 9.091335 8.502483 9.252870 5.688024 6.804493 38 H 11.009268 9.259777 10.901184 7.068923 8.938580 39 H 9.471131 7.452700 9.514682 5.040311 8.089224 40 H 7.146258 6.508809 7.576451 2.788268 5.628591 41 H 3.371775 5.127290 4.112829 3.184806 4.515876 42 H 3.388295 7.785705 4.639500 6.936892 6.027646 43 H 2.134419 7.874731 3.947431 6.557147 4.532979 44 H 2.797409 5.164551 2.698698 3.628772 2.582697 45 H 4.098317 4.601370 3.800514 2.523089 3.094024 46 H 4.289816 7.314886 6.172577 2.630104 3.062831 47 H 4.443118 8.542947 6.760326 3.901379 2.515376 48 H 3.113497 7.776577 5.645921 3.730006 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305719 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293393 4.959748 4.301510 0.000000 40 H 4.752453 4.297734 4.959514 2.479668 0.000000 41 H 8.259624 8.869283 10.176451 7.457792 5.543082 42 H 11.070237 12.230546 13.939323 11.678432 9.571257 43 H 9.653207 11.094034 13.090632 11.585118 9.263781 44 H 5.957511 7.007703 8.972157 8.262039 6.071085 45 H 4.828175 5.471358 7.275541 6.600953 4.537704 46 H 5.804943 6.862490 8.439975 6.354673 4.010001 47 H 5.388620 6.970165 8.868746 7.527571 5.132630 48 H 6.710727 8.106128 9.919323 8.072216 5.681509 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481396 5.962646 4.503873 0.000000 45 H 4.552246 7.168349 6.065372 1.778310 0.000000 46 H 3.524321 6.482465 6.128961 4.755614 4.375893 47 H 4.897003 6.912705 6.021863 4.917780 4.847728 48 H 3.518098 5.185988 4.624883 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114863617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000066 0.000026 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2224. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000013 -0.000003287 -0.000001454 2 9 -0.000000999 -0.000001367 -0.000000293 3 9 0.000001263 0.000003262 0.000001047 4 8 0.000000519 0.000001021 0.000000279 5 7 -0.000002186 0.000000734 0.000001103 6 7 -0.000002264 0.000001482 0.000001278 7 7 -0.000003081 0.000002367 0.000002099 8 7 0.000000631 -0.000000918 -0.000000667 9 7 0.000001255 0.000001248 0.000000164 10 6 -0.000002820 0.000002526 0.000001882 11 6 -0.000002748 0.000001358 0.000001471 12 6 -0.000001480 -0.000000222 0.000000294 13 6 -0.000000143 -0.000000114 -0.000000034 14 6 0.000000645 -0.000001003 -0.000000669 15 6 0.000002000 -0.000000905 -0.000001008 16 6 0.000000496 -0.000001792 -0.000000879 17 6 0.000000068 -0.000003023 -0.000001382 18 6 0.000000442 -0.000001661 -0.000000844 19 6 0.000001094 0.000000664 -0.000000038 20 6 0.000000585 -0.000001083 -0.000000595 21 6 0.000000093 -0.000001689 -0.000000768 22 6 0.000000280 -0.000001077 -0.000000555 23 6 0.000000931 0.000000125 -0.000000241 24 6 0.000001432 0.000000681 -0.000000112 25 6 0.000001253 0.000000113 -0.000000359 26 6 0.000000011 0.000000517 0.000000177 27 6 0.000000602 0.000001673 0.000000559 28 6 0.000000687 0.000002128 0.000000724 29 6 0.000000224 0.000001410 0.000000547 30 6 -0.000000379 0.000000220 0.000000231 31 6 -0.000000427 -0.000000236 0.000000017 32 1 -0.000003073 0.000003163 0.000002322 33 1 -0.000002797 0.000000963 0.000001249 34 1 0.000000550 0.000000572 0.000000129 35 1 0.000000190 -0.000001874 -0.000000866 36 1 -0.000000034 -0.000003641 -0.000001588 37 1 -0.000000408 -0.000002579 -0.000001016 38 1 -0.000000100 -0.000001540 -0.000000641 39 1 0.000001925 0.000001652 0.000000138 40 1 0.000001628 0.000000588 -0.000000245 41 1 0.000001003 0.000002260 0.000000681 42 1 0.000000278 0.000001782 0.000000690 43 1 -0.000000762 -0.000000388 0.000000070 44 1 -0.000002071 -0.000000980 0.000000199 45 1 -0.000001606 -0.000000630 0.000000218 46 1 0.000002532 -0.000000177 -0.000000832 47 1 0.000002556 -0.000001731 -0.000001543 48 1 0.000002191 -0.000000591 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000041 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 3.87D-11 DEPred=-2.61D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00197 0.00284 0.00334 0.00687 Eigenvalues --- 0.00834 0.00993 0.01268 0.01383 0.01642 Eigenvalues --- 0.01745 0.01808 0.01883 0.02087 0.02101 Eigenvalues --- 0.02151 0.02158 0.02191 0.02194 0.02201 Eigenvalues --- 0.02208 0.02211 0.02223 0.02229 0.02234 Eigenvalues --- 0.02246 0.02264 0.02268 0.02285 0.02398 Eigenvalues --- 0.02461 0.02491 0.02852 0.03698 0.04525 Eigenvalues --- 0.04769 0.05094 0.05272 0.05466 0.05569 Eigenvalues --- 0.05663 0.05949 0.06649 0.06880 0.07432 Eigenvalues --- 0.07599 0.08452 0.08592 0.09500 0.12677 Eigenvalues --- 0.15409 0.15623 0.15843 0.15965 0.15986 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16015 0.16070 0.16191 0.16948 0.17332 Eigenvalues --- 0.18926 0.19682 0.20877 0.22031 0.22091 Eigenvalues --- 0.22655 0.22934 0.23199 0.23603 0.24035 Eigenvalues --- 0.24383 0.24665 0.24862 0.24910 0.24976 Eigenvalues --- 0.25049 0.25204 0.25526 0.25955 0.26495 Eigenvalues --- 0.28170 0.29379 0.29661 0.30629 0.31392 Eigenvalues --- 0.33184 0.34130 0.34427 0.34562 0.34618 Eigenvalues --- 0.34705 0.34892 0.34976 0.35337 0.35431 Eigenvalues --- 0.35494 0.35544 0.35548 0.35573 0.35586 Eigenvalues --- 0.35649 0.35799 0.36077 0.36366 0.37396 Eigenvalues --- 0.38968 0.39202 0.40077 0.42294 0.42552 Eigenvalues --- 0.43127 0.43749 0.45819 0.46134 0.46545 Eigenvalues --- 0.46863 0.46970 0.47341 0.47557 0.47804 Eigenvalues --- 0.48072 0.49698 0.50466 0.51508 0.52337 Eigenvalues --- 0.53058 0.53634 0.54147 0.56174 0.60143 Eigenvalues --- 0.65064 0.67896 1.30208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.98253795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72550 0.27450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.784882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.944569 6.662028 2 9 0 -2.015802 10.801292 2.890782 3 9 0 2.345731 9.537569 -0.061199 4 8 0 1.107303 8.410618 4.436690 5 7 0 1.135660 11.166825 5.059077 6 7 0 2.180016 10.896458 5.867477 7 7 0 2.709481 12.546074 4.417492 8 7 0 -0.482223 7.355794 6.490055 9 7 0 3.711468 4.228898 12.043219 10 6 0 3.096608 11.747715 5.447580 11 6 0 1.470263 12.146273 4.199447 12 6 0 -0.086468 10.391510 5.136537 13 6 0 -0.045270 9.172128 4.180291 14 6 0 -1.329641 8.305971 4.364290 15 6 0 -1.301543 7.077270 3.445352 16 6 0 -1.462145 7.859044 5.796977 17 6 0 -2.194863 7.254572 8.033984 18 6 0 -0.875719 7.013201 7.768934 19 6 0 2.937663 4.701878 11.323426 20 6 0 0.107755 6.425902 8.697053 21 6 0 -0.142619 6.375347 10.074512 22 6 0 0.779785 5.807990 10.939364 23 6 0 1.975780 5.288831 10.429604 24 6 0 2.242282 5.341809 9.057280 25 6 0 1.310332 5.908245 8.200328 26 6 0 0.058545 9.665424 2.742076 27 6 0 1.172714 9.356782 1.962733 28 6 0 1.261825 9.847918 0.669266 29 6 0 0.281016 10.645966 0.102859 30 6 0 -0.835392 10.960065 0.871445 31 6 0 -0.924254 10.467957 2.162710 32 1 0 4.075258 11.798954 5.903076 33 1 0 0.787099 12.529972 3.453960 34 1 0 0.981000 7.981510 5.302109 35 1 0 -2.195646 8.925363 4.117015 36 1 0 -2.751490 7.049361 8.936265 37 1 0 -1.056488 6.797116 10.478915 38 1 0 0.584934 5.771941 12.005125 39 1 0 3.171383 4.938510 8.670658 40 1 0 1.505972 5.946976 7.135028 41 1 0 1.964452 8.741295 2.369782 42 1 0 0.393638 11.009115 -0.911513 43 1 0 -1.635849 11.580366 0.485832 44 1 0 -0.933738 11.037845 4.901440 45 1 0 -0.172720 10.050772 6.169873 46 1 0 -0.412657 6.478405 3.654110 47 1 0 -2.188552 6.461737 3.609455 48 1 0 -1.281108 7.383875 2.397163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824998 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454585 3.842763 5.507810 2.825747 0.000000 6 N 5.983055 5.145354 6.084673 3.062232 1.348069 7 N 7.641358 5.263403 5.407595 4.435012 2.188806 8 N 2.555611 5.213261 7.461663 2.802777 4.380549 9 N 9.344183 12.639822 13.287745 9.062436 10.175848 10 C 7.256671 5.793934 5.982910 4.014405 2.081751 11 C 6.585866 3.959069 5.071971 3.760737 1.345452 12 C 4.073064 2.988924 5.801833 2.416363 1.449382 13 C 4.022418 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883039 2.440264 3.839912 15 C 3.722916 3.832238 5.625973 2.926279 5.026780 16 C 1.734530 4.172449 7.185791 2.959169 4.270188 17 C 1.717148 6.250105 9.558298 5.018094 5.937018 18 C 2.539682 6.280588 8.835223 4.121771 5.351782 19 C 8.189205 11.526021 12.383214 8.033188 9.180677 20 C 3.984725 7.574056 9.560230 4.805090 6.063647 21 C 4.697106 8.643135 10.905236 6.122881 7.053145 22 C 6.072069 9.875629 11.720680 7.011827 7.963764 23 C 6.755771 10.156465 11.324557 6.812842 8.006196 24 C 6.293484 9.271620 10.038016 5.661768 7.151297 25 C 4.977499 7.949613 9.082779 4.524164 6.127857 26 C 5.240029 2.369646 3.620210 2.355026 2.963592 27 C 6.417394 3.621397 2.346265 2.649522 3.586777 28 C 7.575369 4.072701 1.343409 4.035244 4.585398 29 C 7.800304 3.615524 2.349150 4.945869 5.056264 30 C 6.866685 2.344419 3.607334 4.794238 4.632932 31 C 5.546925 1.353764 4.062536 3.678431 3.622237 32 H 8.060475 6.868061 6.608911 4.737073 3.123005 33 H 6.736606 3.340922 4.872387 4.247042 2.134494 34 H 4.172162 4.769328 5.748816 0.974185 3.198315 35 H 2.833388 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153048 10.636127 6.081898 6.862655 37 H 4.418209 8.633278 11.409610 6.617693 7.298940 38 H 6.771837 10.729839 12.762309 8.032228 8.812245 39 H 7.120624 9.730677 9.903453 5.851705 7.481952 40 H 4.918030 7.347170 8.085991 3.675527 5.629701 41 H 6.583256 4.511924 2.586328 2.261893 3.715158 42 H 8.832774 4.506222 2.588272 5.988721 6.018589 43 H 7.288766 2.556385 4.508353 5.760336 5.363474 44 H 4.097130 2.295554 6.134618 3.359190 2.079397 45 H 3.530541 3.835710 6.740344 2.707856 2.047267 46 H 4.207391 4.673339 5.547135 2.579953 5.133468 47 H 3.480943 4.402053 6.595011 3.917284 5.940508 48 H 4.618729 3.530180 4.882203 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473414 6.435954 0.000000 9 N 9.216371 11.328333 7.629034 0.000000 10 C 1.319505 1.359532 5.760535 10.020635 0.000000 11 C 2.201843 1.320244 5.657542 11.368052 2.088464 12 C 2.434378 3.602291 3.347269 10.005218 3.473904 13 C 3.282044 4.362159 2.970692 10.018695 4.255710 14 C 4.613880 5.856262 2.477868 10.049939 5.710587 15 C 5.707376 6.851363 3.165293 10.352142 6.720543 16 C 4.743016 6.424461 1.301486 8.885932 6.002172 17 C 6.090702 8.070415 2.308050 7.753285 7.407934 18 C 5.294596 7.395844 1.381209 6.860332 6.601795 19 C 8.289405 10.453488 6.488479 1.157837 9.175764 20 C 5.682133 7.908232 2.466498 5.386131 6.914768 21 C 6.598047 8.843881 3.731613 4.830843 7.795090 22 C 7.319644 9.573940 4.876957 3.508104 8.414731 23 C 7.231887 9.452586 5.082731 2.596118 8.233711 24 C 6.405688 8.581803 4.250848 3.508976 7.402394 25 C 5.575017 7.767125 2.869440 4.832544 6.698344 26 C 3.972936 4.258242 4.435558 11.375893 4.570068 27 C 4.316513 4.308024 5.219139 11.591233 4.643499 28 C 5.381814 4.839933 6.567647 12.920564 5.459665 29 C 6.074518 5.303198 7.225236 13.982810 6.140639 30 C 5.835844 5.258897 6.684631 13.812715 6.084573 31 C 4.852361 4.754644 5.348539 12.571406 5.347475 32 H 2.099454 2.151859 6.391937 9.753946 1.080675 33 H 3.230116 2.150396 6.131980 12.297770 3.149647 34 H 3.202219 4.960387 1.985890 8.184139 4.322183 35 H 5.108401 6.104106 3.321248 10.944200 6.143617 36 H 6.966877 8.969692 3.350733 7.705713 8.273192 37 H 6.967419 9.163727 4.068526 5.637038 8.189687 38 H 8.153262 10.391090 5.836386 3.486782 9.220616 39 H 6.658662 8.727990 4.893581 3.488468 7.533864 40 H 5.153484 7.237509 2.520651 5.648570 6.247094 41 H 4.114009 4.384579 4.988235 10.816154 4.448953 42 H 7.011316 6.010296 8.300428 14.993480 6.949075 43 H 6.632546 5.939060 7.431592 14.704119 6.858798 44 H 3.263232 3.972657 4.035476 10.906178 4.128665 45 H 2.518332 4.195766 2.731523 9.136593 3.753642 46 H 5.580336 6.866375 2.969383 9.614877 6.580053 47 H 6.621918 7.852566 3.465364 10.532055 7.697608 48 H 6.029983 6.830433 4.170224 11.310442 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560029 0.000000 15 C 5.826350 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956697 2.519007 1.506616 2.483365 17 C 7.215647 4.762448 4.811312 3.914166 4.678141 18 C 6.677821 4.354929 4.269540 3.670000 4.344973 19 C 10.407851 8.932798 8.938983 8.923505 9.256209 20 C 7.403211 5.333015 5.288319 4.936963 5.476383 21 C 8.391744 6.365243 6.524822 6.143530 6.766208 22 C 9.277773 7.445258 7.594947 7.343105 7.880560 23 C 9.278734 7.635886 7.630108 7.537703 7.919541 24 C 8.396147 6.804027 6.609785 6.600685 6.860340 25 C 7.412531 5.606918 5.352690 5.237722 5.549622 26 C 3.204917 2.506327 1.524002 2.531156 3.007154 27 C 3.587852 3.567804 2.536758 3.624011 3.676449 28 C 4.217590 4.697861 3.806900 4.769330 4.685509 29 C 4.521865 5.053484 4.347885 5.121483 5.139293 30 C 4.218855 4.367511 3.843107 4.414574 4.681708 31 C 3.563531 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459646 5.181405 6.616776 7.566022 33 H 1.081521 2.857831 3.534899 4.811598 5.839046 34 H 4.335954 2.641024 1.931134 2.514725 3.078180 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138744 5.719287 5.869332 4.950119 5.679195 37 H 8.627264 6.511653 6.807049 6.303959 7.043405 38 H 10.116547 8.304740 8.554908 8.274615 8.861851 39 H 8.650861 7.269032 6.959439 7.081230 7.203138 40 H 6.859315 5.126765 4.640952 4.613302 4.772150 41 H 3.896893 3.818955 2.739077 3.875387 3.820019 42 H 5.345481 6.098430 5.430804 6.173393 6.108626 43 H 4.874333 5.044107 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188683 2.812188 4.235756 45 H 3.312566 1.091479 2.178692 2.764584 4.187955 46 H 5.997292 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400321 26 C 3.861078 6.236533 5.759899 10.323066 6.779283 27 C 4.887445 7.253960 6.587899 10.602158 7.421271 28 C 6.137512 8.538923 7.937884 11.949950 8.802696 29 C 6.574840 8.974088 8.561759 12.972705 9.575966 30 C 5.854060 8.178069 7.946994 12.753226 9.093311 31 C 4.505957 6.812646 6.585396 11.492641 7.752476 32 H 6.796837 8.031600 7.134216 9.002378 7.239964 33 H 5.689147 7.595957 7.198522 11.306302 8.075345 34 H 2.495766 4.251786 3.235777 7.130272 3.835117 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775726 4.026675 2.685354 4.598117 2.150420 41 H 4.926013 7.182857 6.340641 9.870754 6.988758 42 H 7.640073 10.040859 9.639956 13.998109 10.649513 43 H 6.487424 8.717774 8.630201 13.626594 9.850523 44 H 3.344545 5.071136 4.942029 9.817033 6.063119 45 H 2.570086 3.922079 3.504004 8.052593 4.427752 46 H 2.756713 4.791867 4.175190 8.555648 5.069997 47 H 2.695437 4.495006 4.396464 9.427647 5.581932 48 H 3.437629 5.711866 5.399783 10.230802 6.521907 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039260 9.088208 9.051433 7.958904 6.743580 27 C 8.741854 9.660653 9.427674 8.221714 7.128740 28 C 10.123729 11.046643 10.796259 9.572100 8.499428 29 C 10.855944 11.877905 11.756392 10.590670 9.437928 30 C 10.305146 11.424346 11.464030 10.394459 9.156284 31 C 8.941869 10.082098 10.177184 9.156388 7.889054 32 H 8.037841 8.492114 8.202376 7.416436 6.900915 33 H 9.087106 10.060635 10.124559 9.229541 8.163886 34 H 5.159275 6.045108 5.876335 4.760269 3.578625 35 H 6.797740 8.069427 8.394875 7.546077 6.169953 36 H 2.925083 4.245387 5.260856 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330686 9.134849 8.768145 7.507085 6.515313 42 H 11.935331 12.947746 12.800225 11.615192 10.482597 43 H 11.012028 12.183265 12.308772 11.288455 10.018303 44 H 7.008954 8.169705 8.489820 7.733236 6.498562 45 H 5.362449 6.454185 6.740730 6.028572 4.845897 46 H 6.426905 7.412578 7.281967 6.126566 4.895087 47 H 6.781612 7.935110 8.076620 7.110930 5.798676 48 H 7.826556 8.927480 8.917210 7.806502 6.524551 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469485 6.254176 7.026249 7.080645 33 H 3.040264 3.527264 3.895292 3.877561 3.430229 34 H 3.200041 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287528 8.327887 9.606347 10.008032 9.165499 37 H 8.326414 9.167692 10.531439 11.147426 10.472942 38 H 10.061827 10.679241 12.065383 12.865162 12.364982 39 H 8.196437 8.277202 9.579718 10.692823 10.636781 40 H 5.934639 6.204069 7.555333 8.545901 8.357364 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348272 3.695837 4.802791 5.519159 5.292183 47 H 4.008166 4.731922 5.658271 5.991890 5.437159 48 H 2.668164 3.178417 3.940006 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974553 4.164678 0.000000 34 H 4.434888 4.950604 4.913427 0.000000 35 H 2.795593 7.125432 4.725422 3.519430 0.000000 36 H 7.804270 8.852308 8.521407 5.292209 5.201299 37 H 9.091305 8.502442 9.252808 5.688011 6.804476 38 H 11.009239 9.259711 10.901113 7.068910 8.938566 39 H 9.471136 7.452664 9.514675 5.040313 8.089232 40 H 7.146273 6.508809 7.576469 2.788282 5.628603 41 H 3.371774 5.127276 4.112868 3.184807 4.515875 42 H 3.388295 7.785679 4.639523 6.936893 6.027646 43 H 2.134419 7.874711 3.947432 6.557148 4.532980 44 H 2.797410 5.164553 2.698689 3.628766 2.582695 45 H 4.098317 4.601374 3.800509 2.523080 3.094027 46 H 4.289816 7.314880 6.172596 2.630115 3.062831 47 H 4.443120 8.542944 6.760336 3.901389 2.515376 48 H 3.113498 7.776568 5.645938 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869270 10.176442 7.457808 5.543104 42 H 11.070240 12.230522 13.939301 11.678447 9.571279 43 H 9.653211 11.094001 13.090599 11.585125 9.263797 44 H 5.957520 7.007645 8.972093 8.262017 6.071083 45 H 4.828193 5.471304 7.275479 6.600922 4.537695 46 H 5.804937 6.862512 8.440008 6.354714 4.010031 47 H 5.388608 6.970188 8.868783 7.527609 5.132655 48 H 6.710721 8.106137 9.919343 8.072251 5.681537 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962648 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524318 6.482465 6.128963 4.755612 4.375893 47 H 4.897000 6.912706 6.021865 4.917778 4.847730 48 H 3.518096 5.185989 4.624885 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119633174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000066 -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000048 -0.000003214 -0.000001411 2 9 -0.000001051 -0.000001380 -0.000000302 3 9 0.000001255 0.000003276 0.000001043 4 8 0.000000486 0.000000914 0.000000204 5 7 -0.000002252 0.000000878 0.000000951 6 7 -0.000002197 0.000001545 0.000001360 7 7 -0.000003150 0.000002295 0.000001955 8 7 0.000000569 -0.000001015 -0.000000633 9 7 0.000001182 0.000001193 0.000000097 10 6 -0.000002815 0.000002460 0.000002039 11 6 -0.000002789 0.000001329 0.000001424 12 6 -0.000001588 -0.000000352 0.000000375 13 6 -0.000000056 0.000000125 0.000000066 14 6 0.000000650 -0.000001290 -0.000000714 15 6 0.000002091 -0.000000884 -0.000001034 16 6 0.000000554 -0.000001644 -0.000000845 17 6 0.000000149 -0.000002892 -0.000001278 18 6 0.000000438 -0.000001719 -0.000000873 19 6 0.000001201 0.000000707 0.000000061 20 6 0.000000635 -0.000001090 -0.000000731 21 6 0.000000133 -0.000001667 -0.000000771 22 6 0.000000244 -0.000001089 -0.000000588 23 6 0.000000913 0.000000100 -0.000000257 24 6 0.000001395 0.000000747 -0.000000113 25 6 0.000001192 0.000000150 -0.000000316 26 6 0.000000097 0.000000447 0.000000236 27 6 0.000000639 0.000001687 0.000000562 28 6 0.000000616 0.000002133 0.000000747 29 6 0.000000245 0.000001384 0.000000528 30 6 -0.000000361 0.000000195 0.000000206 31 6 -0.000000426 -0.000000194 0.000000051 32 1 -0.000003053 0.000003207 0.000002350 33 1 -0.000002740 0.000000927 0.000001251 34 1 0.000000510 0.000000642 0.000000082 35 1 0.000000143 -0.000001840 -0.000000878 36 1 -0.000000065 -0.000003675 -0.000001613 37 1 -0.000000439 -0.000002605 -0.000000995 38 1 -0.000000112 -0.000001566 -0.000000648 39 1 0.000001933 0.000001630 0.000000125 40 1 0.000001641 0.000000582 -0.000000239 41 1 0.000001009 0.000002292 0.000000693 42 1 0.000000264 0.000001771 0.000000711 43 1 -0.000000784 -0.000000398 0.000000053 44 1 -0.000001948 -0.000000954 0.000000165 45 1 -0.000001627 -0.000000642 0.000000227 46 1 0.000002496 -0.000000159 -0.000000848 47 1 0.000002527 -0.000001736 -0.000001535 48 1 0.000002199 -0.000000614 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000032 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 3.82D-11 DEPred=-1.78D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00202 0.00291 0.00336 0.00683 Eigenvalues --- 0.00870 0.00989 0.01262 0.01348 0.01630 Eigenvalues --- 0.01721 0.01804 0.01874 0.02090 0.02102 Eigenvalues --- 0.02150 0.02157 0.02189 0.02193 0.02203 Eigenvalues --- 0.02209 0.02212 0.02221 0.02227 0.02234 Eigenvalues --- 0.02245 0.02265 0.02270 0.02286 0.02387 Eigenvalues --- 0.02473 0.02489 0.02857 0.03684 0.04529 Eigenvalues --- 0.04797 0.05107 0.05277 0.05450 0.05570 Eigenvalues --- 0.05662 0.05941 0.06688 0.06906 0.07314 Eigenvalues --- 0.07587 0.08463 0.08594 0.09484 0.12667 Eigenvalues --- 0.15581 0.15653 0.15803 0.15962 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16014 0.16069 0.16183 0.17204 0.17285 Eigenvalues --- 0.18934 0.19572 0.20974 0.22026 0.22100 Eigenvalues --- 0.22657 0.22922 0.23177 0.23596 0.23968 Eigenvalues --- 0.24363 0.24646 0.24851 0.24916 0.24956 Eigenvalues --- 0.25043 0.25191 0.25471 0.25963 0.26693 Eigenvalues --- 0.28063 0.29382 0.29647 0.30602 0.31324 Eigenvalues --- 0.33164 0.34151 0.34444 0.34563 0.34624 Eigenvalues --- 0.34705 0.34902 0.34941 0.35330 0.35434 Eigenvalues --- 0.35493 0.35542 0.35549 0.35572 0.35591 Eigenvalues --- 0.35654 0.35792 0.36069 0.36389 0.37476 Eigenvalues --- 0.38901 0.39268 0.40061 0.42302 0.42544 Eigenvalues --- 0.43133 0.43804 0.45816 0.46051 0.46538 Eigenvalues --- 0.46804 0.46965 0.47363 0.47481 0.47770 Eigenvalues --- 0.48069 0.49453 0.50403 0.51434 0.52466 Eigenvalues --- 0.53139 0.53612 0.54127 0.56212 0.60214 Eigenvalues --- 0.65114 0.68269 1.30235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.49046728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54749755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 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0.02562 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000023 0.000004 NO Predicted change in Energy=-9.422144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944608 6.662046 2 9 0 -2.015808 10.801282 2.890771 3 9 0 2.345736 9.537561 -0.061196 4 8 0 1.107306 8.410632 4.436698 5 7 0 1.135655 11.166841 5.059067 6 7 0 2.180006 10.896489 5.867481 7 7 0 2.709478 12.546083 4.417473 8 7 0 -0.482221 7.355799 6.490062 9 7 0 3.711456 4.228846 12.043205 10 6 0 3.096598 11.747742 5.447578 11 6 0 1.470262 12.146276 4.199425 12 6 0 -0.086472 10.391525 5.136531 13 6 0 -0.045269 9.172136 4.180293 14 6 0 -1.329638 8.305976 4.364297 15 6 0 -1.301533 7.077269 3.445367 16 6 0 -1.462140 7.859058 5.796986 17 6 0 -2.194854 7.254606 8.034000 18 6 0 -0.875714 7.013214 7.768943 19 6 0 2.937654 4.701838 11.323416 20 6 0 0.107756 6.425903 8.697058 21 6 0 -0.142627 6.375318 10.074514 22 6 0 0.779773 5.807948 10.939362 23 6 0 1.975775 5.288805 10.429599 24 6 0 2.242287 5.341813 9.057279 25 6 0 1.310340 5.908261 8.200331 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172717 9.356782 1.962736 28 6 0 1.261827 9.847909 0.669265 29 6 0 0.281015 10.645948 0.102852 30 6 0 -0.835395 10.960047 0.871434 31 6 0 -0.924257 10.467948 2.162703 32 1 0 4.075245 11.798992 5.903081 33 1 0 0.787104 12.529960 3.453926 34 1 0 0.981001 7.981523 5.302116 35 1 0 -2.195645 8.925363 4.117017 36 1 0 -2.751480 7.049406 8.936284 37 1 0 -1.056502 6.797071 10.478920 38 1 0 0.584915 5.771876 12.005120 39 1 0 3.171392 4.938526 8.670655 40 1 0 1.505987 5.947014 7.135034 41 1 0 1.964458 8.741301 2.369789 42 1 0 0.393636 11.009091 -0.911523 43 1 0 -1.635856 11.580341 0.485815 44 1 0 -0.933742 11.037856 4.901428 45 1 0 -0.172724 10.050793 6.169870 46 1 0 -0.412647 6.478408 3.654130 47 1 0 -2.188541 6.461735 3.609473 48 1 0 -1.281097 7.383867 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824988 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454567 3.842767 5.507808 2.825745 0.000000 6 N 5.983034 5.145359 6.084683 3.062239 1.348069 7 N 7.641339 5.263409 5.407587 4.435006 2.188806 8 N 2.555611 5.213266 7.461663 2.802780 4.380561 9 N 9.344184 12.639839 13.287746 9.062444 10.175889 10 C 7.256650 5.793940 5.982917 4.014407 2.081751 11 C 6.585850 3.959074 5.071957 3.760728 1.345452 12 C 4.073047 2.988926 5.801832 2.416362 1.449383 13 C 4.022411 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978030 5.883040 2.440264 3.839912 15 C 3.722926 3.832237 5.625975 2.926278 5.026780 16 C 1.734530 4.172448 7.185791 2.959167 4.270186 17 C 1.717148 6.250102 9.558297 5.018091 5.937011 18 C 2.539683 6.280592 8.835222 4.121772 5.351789 19 C 8.189206 11.526036 12.383214 8.033195 9.180715 20 C 3.984725 7.574064 9.560229 4.805093 6.063666 21 C 4.697106 8.643156 10.905245 6.122892 7.053184 22 C 6.072068 9.875651 11.720688 7.011838 7.963808 23 C 6.755772 10.156479 11.324556 6.812848 8.006229 24 C 6.293486 9.271623 10.038007 5.661766 7.151313 25 C 4.977500 7.949612 9.082769 4.524159 6.127863 26 C 5.240024 2.369646 3.620210 2.355026 2.963591 27 C 6.417391 3.621397 2.346265 2.649522 3.586775 28 C 7.575366 4.072701 1.343409 4.035244 4.585397 29 C 7.800300 3.615523 2.349150 4.945868 5.056264 30 C 6.866679 2.344419 3.607334 4.794238 4.632934 31 C 5.546918 1.353764 4.062536 3.678430 3.622239 32 H 8.060453 6.868068 6.608924 4.737079 3.123005 33 H 6.736593 3.340926 4.872358 4.247027 2.134493 34 H 4.172156 4.769328 5.748815 0.974185 3.198318 35 H 2.833385 2.248354 6.201322 3.358069 4.124226 36 H 2.453230 7.153043 10.636126 6.081895 6.862645 37 H 4.418209 8.633306 11.409625 6.617710 7.298989 38 H 6.771837 10.729867 12.762322 8.032243 8.812299 39 H 7.120626 9.730674 9.903436 5.851697 7.481958 40 H 4.918032 7.347158 8.085971 3.675511 5.629687 41 H 6.583254 4.511924 2.586328 2.261893 3.715155 42 H 8.832770 4.506222 2.588272 5.988721 6.018590 43 H 7.288759 2.556385 4.508353 5.760336 5.363477 44 H 4.097113 2.295556 6.134616 3.359190 2.079397 45 H 3.530520 3.835711 6.740344 2.707857 2.047267 46 H 4.207401 4.673338 5.547138 2.579954 5.133468 47 H 3.480961 4.402050 6.595012 3.917284 5.940507 48 H 4.618739 3.530179 4.882203 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473427 6.435963 0.000000 9 N 9.216419 11.328380 7.629034 0.000000 10 C 1.319504 1.359532 5.760546 10.020686 0.000000 11 C 2.201843 1.320244 5.657551 11.368093 2.088464 12 C 2.434378 3.602291 3.347282 10.005250 3.473904 13 C 3.282049 4.362156 2.970697 10.018708 4.255713 14 C 4.613883 5.856261 2.477868 10.049938 5.710588 15 C 5.707381 6.851359 3.165284 10.352121 6.720545 16 C 4.743014 6.424457 1.301486 8.885932 6.002170 17 C 6.090691 8.070407 2.308050 7.753287 7.407923 18 C 5.294602 7.395850 1.381209 6.860332 6.601800 19 C 8.289449 10.453530 6.488480 1.157837 9.175811 20 C 5.682154 7.908250 2.466498 5.386132 6.914787 21 C 6.598086 8.843922 3.731617 4.830843 7.795131 22 C 7.319691 9.573988 4.876960 3.508105 8.414780 23 C 7.231926 9.452622 5.082731 2.596118 8.233750 24 C 6.405710 8.581816 4.250845 3.508976 7.402413 25 C 5.575027 7.767128 2.869435 4.832544 6.698351 26 C 3.972944 4.258239 4.435561 11.375903 4.570073 27 C 4.316522 4.308017 5.219141 11.591238 4.643504 28 C 5.381823 4.839927 6.567648 12.920568 5.459673 29 C 6.074527 5.303197 7.225238 13.982817 6.140648 30 C 5.835852 5.258900 6.684633 13.812726 6.084581 31 C 4.852368 4.754646 5.348542 12.571418 5.347481 32 H 2.099454 2.151859 6.391948 9.754003 1.080675 33 H 3.230116 2.150396 6.131986 12.297807 3.149647 34 H 3.202230 4.960386 1.985892 8.184147 4.322189 35 H 5.108403 6.104106 3.321249 10.944203 6.143619 36 H 6.966861 8.969681 3.350733 7.705716 8.273177 37 H 6.967466 9.163781 4.068533 5.637038 8.189737 38 H 8.153318 10.391152 5.836390 3.486783 9.220677 39 H 6.658676 8.727992 4.893576 3.488468 7.533873 40 H 5.153475 7.237489 2.520642 5.648570 6.247079 41 H 4.114018 4.384567 4.988236 10.816156 4.448957 42 H 7.011326 6.010296 8.300430 14.993487 6.949084 43 H 6.632554 5.939066 7.431595 14.704132 6.858807 44 H 3.263230 3.972658 4.035490 10.906213 4.128664 45 H 2.518329 4.195766 2.731539 9.136629 3.753640 46 H 5.580342 6.866370 2.969371 9.614850 6.580056 47 H 6.621922 7.852563 3.465353 10.532027 7.697610 48 H 6.029989 6.830429 4.170216 11.310421 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826344 3.914167 2.550840 1.534582 0.000000 16 C 5.434282 2.956696 2.519007 1.506616 2.483366 17 C 7.215641 4.762443 4.811309 3.914166 4.678143 18 C 6.677828 4.354937 4.269543 3.669999 4.344967 19 C 10.407889 8.932828 8.938994 8.923504 9.256190 20 C 7.403229 5.333032 5.288325 4.936962 5.476371 21 C 8.391784 6.365277 6.524839 6.143534 6.766195 22 C 9.277819 7.445294 7.594963 7.343108 7.880544 23 C 9.278767 7.635913 7.630118 7.537702 7.919523 24 C 8.396159 6.804040 6.609787 6.600680 6.860322 25 C 7.412533 5.606924 5.352687 5.237716 5.549607 26 C 3.204910 2.506327 1.524001 2.531156 3.007154 27 C 3.587839 3.567803 2.536758 3.624012 3.676450 28 C 4.217578 4.697861 3.806900 4.769330 4.685510 29 C 4.521858 5.053484 4.347885 5.121482 5.139293 30 C 4.218853 4.367512 3.843107 4.414574 4.681707 31 C 3.563530 3.090530 2.553902 3.112149 3.644759 32 H 3.131930 4.459646 5.181410 6.616779 7.566027 33 H 1.081521 2.857832 3.534888 4.811592 5.839034 34 H 4.335951 2.641027 1.931134 2.514722 3.078175 35 H 4.880568 2.763630 2.165413 1.093049 2.160093 36 H 8.138736 5.719279 5.869328 4.950118 5.679199 37 H 8.627316 6.511695 6.807072 6.303968 7.043395 38 H 10.116605 8.304783 8.554930 8.274621 8.861834 39 H 8.650861 7.269037 6.959434 7.081222 7.203119 40 H 6.859295 5.126755 4.640938 4.613291 4.772137 41 H 3.896877 3.818954 2.739077 3.875388 3.820022 42 H 5.345475 6.098430 5.430804 6.173393 6.108626 43 H 4.874335 5.044108 4.688132 5.085062 5.398923 44 H 2.738730 1.091277 2.188683 2.812190 4.235757 45 H 3.312568 1.091479 2.178692 2.764585 4.187956 46 H 5.997285 4.197188 2.769113 2.164536 1.091942 47 H 6.785934 4.711035 3.502246 2.169954 1.092060 48 H 5.787799 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024646 2.501997 3.721347 1.400941 22 C 5.973044 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790015 24 C 5.539748 4.939038 3.765013 2.455297 2.420998 25 C 4.155516 3.758549 2.487137 3.722536 1.400320 26 C 3.861078 6.236531 5.759901 10.323075 6.779288 27 C 4.887445 7.253959 6.587899 10.602162 7.421272 28 C 6.137512 8.538922 7.937885 11.949953 8.802697 29 C 6.574839 8.974086 8.561760 12.972711 9.575969 30 C 5.854059 8.178067 7.946996 12.753236 9.093316 31 C 4.505956 6.812643 6.585398 11.492652 7.752482 32 H 6.796834 8.031587 7.134220 9.002429 7.239983 33 H 5.689144 7.595954 7.198530 11.306336 8.075362 34 H 2.495763 4.251782 3.235777 7.130279 3.835120 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817972 2.735474 2.724587 4.588732 2.160623 38 H 6.862046 5.069063 4.649683 2.673029 3.405687 39 H 6.185232 5.879299 4.636430 2.673537 3.405709 40 H 3.775720 4.026681 2.685354 4.598117 2.150420 41 H 4.926013 7.182855 6.340641 9.870755 6.988758 42 H 7.640073 10.040857 9.639957 13.998114 10.649515 43 H 6.487423 8.717772 8.630204 13.626606 9.850529 44 H 3.344545 5.071133 4.942039 9.817065 6.063138 45 H 2.570085 3.922072 3.504014 8.052628 4.427774 46 H 2.756713 4.791868 4.175181 8.555622 5.069980 47 H 2.695438 4.495011 4.396457 9.427621 5.581916 48 H 3.437629 5.711868 5.399778 10.230782 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039274 9.088223 9.051441 7.958902 6.743576 27 C 8.741865 9.660664 9.427677 8.221708 7.128732 28 C 10.123739 11.046653 10.796262 9.572094 8.499419 29 C 10.855957 11.877918 11.756398 10.590665 9.437920 30 C 10.305162 11.424363 11.464038 10.394457 9.156279 31 C 8.941886 10.082116 10.177194 9.156387 7.889050 32 H 8.037881 8.492164 8.202418 7.416458 6.900924 33 H 9.087146 10.060679 10.124588 9.229549 8.163886 34 H 5.159285 6.045119 5.876341 4.760268 3.578621 35 H 6.797748 8.069434 8.394878 7.546075 6.169949 36 H 2.925077 4.245384 5.260859 5.279036 4.282781 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330694 9.134856 8.768146 7.507078 6.515305 42 H 11.935344 12.947759 12.800229 11.615186 10.482590 43 H 11.012045 12.183284 12.308782 11.288454 10.018298 44 H 7.008990 8.169744 8.489849 7.733250 6.498569 45 H 5.362487 6.454226 6.740762 6.028590 4.845907 46 H 6.426886 7.412555 7.281942 6.126543 4.895068 47 H 6.781592 7.935086 8.076596 7.110910 5.798661 48 H 7.826545 8.927465 8.917192 7.806483 6.524535 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538768 5.469495 6.254189 7.026262 7.080656 33 H 3.040247 3.527237 3.895266 3.877541 3.430218 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287524 8.327885 9.606345 10.008030 9.165495 37 H 8.326436 9.167710 10.531457 11.147447 10.472967 38 H 10.061847 10.679257 12.065399 12.865182 12.365006 39 H 8.196428 8.277189 9.579704 10.692810 10.636772 40 H 5.934623 6.204051 7.555314 8.545883 8.357348 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348274 3.695840 4.802794 5.519161 5.292184 47 H 4.008166 4.731923 5.658272 5.991889 5.437157 48 H 2.668163 3.178417 3.940006 4.283140 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384131 0.000000 33 H 2.974543 4.164679 0.000000 34 H 4.434888 4.950613 4.913419 0.000000 35 H 2.795593 7.125435 4.725421 3.519428 0.000000 36 H 7.804266 8.852291 8.521403 5.292205 5.201298 37 H 9.091330 8.502489 9.252861 5.688026 6.804489 38 H 11.009263 9.259773 10.901170 7.068924 8.938577 39 H 9.471129 7.452677 9.514671 5.040307 8.089225 40 H 7.146258 6.508797 7.576446 2.788266 5.628593 41 H 3.371775 5.127285 4.112840 3.184806 4.515876 42 H 3.388295 7.785693 4.639504 6.936892 6.027646 43 H 2.134419 7.874722 3.947428 6.557147 4.532979 44 H 2.797410 5.164551 2.698694 3.628769 2.582697 45 H 4.098318 4.601371 3.800512 2.523085 3.094027 46 H 4.289817 7.314887 6.172582 2.630108 3.062831 47 H 4.443118 8.542948 6.760327 3.901384 2.515376 48 H 3.113497 7.776574 5.645923 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305721 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293392 4.959748 4.301510 0.000000 40 H 4.752452 4.297734 4.959514 2.479668 0.000000 41 H 8.259626 8.869285 10.176454 7.457794 5.543085 42 H 11.070238 12.230543 13.939321 11.678434 9.571260 43 H 9.653207 11.094028 13.090625 11.585117 9.263782 44 H 5.957513 7.007691 8.972140 8.262023 6.071075 45 H 4.828183 5.471351 7.275527 6.600933 4.537689 46 H 5.804940 6.862496 8.439984 6.354690 4.010015 47 H 5.388615 6.970169 8.868757 7.527590 5.132646 48 H 6.710724 8.106130 9.919329 8.072230 5.681521 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503875 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524322 6.482467 6.128963 4.755614 4.375894 47 H 4.897003 6.912705 6.021863 4.917779 4.847730 48 H 3.518097 5.185988 4.624884 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116304257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000050 0.000006 -0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000021 -0.000003300 -0.000001485 2 9 -0.000000961 -0.000001360 -0.000000276 3 9 0.000001223 0.000003269 0.000001069 4 8 0.000000594 0.000000990 0.000000314 5 7 -0.000002333 0.000000778 0.000001181 6 7 -0.000002193 0.000001510 0.000001300 7 7 -0.000003120 0.000002388 0.000002250 8 7 0.000000659 -0.000000965 -0.000000540 9 7 0.000001280 0.000001226 0.000000184 10 6 -0.000002766 0.000002491 0.000001735 11 6 -0.000002724 0.000001268 0.000001445 12 6 -0.000001302 -0.000000272 0.000000216 13 6 -0.000000298 -0.000000128 0.000000095 14 6 0.000000782 -0.000000942 -0.000000675 15 6 0.000001955 -0.000000899 -0.000000957 16 6 0.000000370 -0.000001817 -0.000000875 17 6 0.000000139 -0.000003011 -0.000001355 18 6 0.000000453 -0.000001647 -0.000000931 19 6 0.000000855 0.000000831 -0.000000259 20 6 0.000000520 -0.000001043 -0.000000587 21 6 0.000000123 -0.000001671 -0.000000784 22 6 0.000000481 -0.000001132 -0.000000647 23 6 0.000001040 0.000000047 -0.000000138 24 6 0.000001314 0.000000687 0.000000036 25 6 0.000001353 0.000000022 -0.000000304 26 6 0.000000015 0.000000501 0.000000129 27 6 0.000000738 0.000001598 0.000000513 28 6 0.000000664 0.000002149 0.000000658 29 6 0.000000256 0.000001420 0.000000537 30 6 -0.000000338 0.000000189 0.000000270 31 6 -0.000000621 -0.000000122 -0.000000084 32 1 -0.000003070 0.000003156 0.000002327 33 1 -0.000002800 0.000001037 0.000001234 34 1 0.000000525 0.000000562 0.000000125 35 1 0.000000176 -0.000001846 -0.000000887 36 1 -0.000000037 -0.000003661 -0.000001578 37 1 -0.000000415 -0.000002530 -0.000001007 38 1 -0.000000101 -0.000001495 -0.000000652 39 1 0.000001877 0.000001635 0.000000129 40 1 0.000001606 0.000000558 -0.000000278 41 1 0.000000989 0.000002269 0.000000700 42 1 0.000000284 0.000001778 0.000000709 43 1 -0.000000764 -0.000000396 0.000000094 44 1 -0.000002127 -0.000000965 0.000000143 45 1 -0.000001638 -0.000000657 0.000000246 46 1 0.000002558 -0.000000173 -0.000000831 47 1 0.000002552 -0.000001735 -0.000001537 48 1 0.000002206 -0.000000593 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000077 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -4.73D-11 DEPred=-9.42D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00275 0.00315 0.00334 0.00671 Eigenvalues --- 0.00798 0.00988 0.01283 0.01349 0.01646 Eigenvalues --- 0.01759 0.01812 0.01883 0.02082 0.02101 Eigenvalues --- 0.02150 0.02159 0.02191 0.02196 0.02202 Eigenvalues --- 0.02207 0.02211 0.02221 0.02233 0.02235 Eigenvalues --- 0.02245 0.02265 0.02268 0.02285 0.02406 Eigenvalues --- 0.02488 0.02534 0.02858 0.03672 0.04521 Eigenvalues --- 0.04774 0.05093 0.05258 0.05460 0.05565 Eigenvalues --- 0.05663 0.05934 0.06662 0.06866 0.07310 Eigenvalues --- 0.07570 0.08445 0.08581 0.09472 0.12663 Eigenvalues --- 0.15339 0.15520 0.15786 0.15965 0.15987 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16014 0.16064 0.16180 0.17070 0.17288 Eigenvalues --- 0.18935 0.19538 0.20832 0.22025 0.22102 Eigenvalues --- 0.22705 0.22925 0.23147 0.23588 0.24039 Eigenvalues --- 0.24364 0.24671 0.24826 0.24920 0.24957 Eigenvalues --- 0.25043 0.25161 0.25456 0.25952 0.26636 Eigenvalues --- 0.28068 0.29381 0.29664 0.30606 0.31343 Eigenvalues --- 0.33168 0.34157 0.34431 0.34565 0.34619 Eigenvalues --- 0.34712 0.34923 0.34970 0.35324 0.35437 Eigenvalues --- 0.35494 0.35535 0.35543 0.35569 0.35590 Eigenvalues --- 0.35658 0.35801 0.36074 0.36378 0.37324 Eigenvalues --- 0.38930 0.39264 0.40011 0.42217 0.42552 Eigenvalues --- 0.43123 0.43723 0.45824 0.46135 0.46525 Eigenvalues --- 0.46931 0.46970 0.47377 0.47433 0.47767 Eigenvalues --- 0.48063 0.49500 0.50376 0.51345 0.52333 Eigenvalues --- 0.53071 0.53608 0.54132 0.56136 0.60186 Eigenvalues --- 0.65007 0.68180 1.30263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.50057125D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52915574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07976 A54 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22661 -0.00000 0.00000 -0.00001 -0.00001 1.22659 D6 -0.89398 0.00000 0.00000 -0.00001 -0.00001 -0.89399 D7 -2.99175 -0.00000 0.00000 -0.00001 -0.00001 -2.99176 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 -0.00000 -0.00000 -3.07848 D13 0.07125 0.00000 0.00000 -0.00001 -0.00001 0.07124 D14 -1.57555 0.00000 0.00000 0.00002 0.00002 -1.57553 D15 2.56946 0.00000 0.00000 0.00002 0.00002 2.56948 D16 0.51648 0.00000 0.00000 0.00002 0.00002 0.51650 D17 1.48810 0.00000 0.00000 0.00003 0.00003 1.48813 D18 -0.65007 0.00000 0.00000 0.00003 0.00003 -0.65004 D19 -2.70305 0.00000 0.00000 0.00003 0.00003 -2.70302 D20 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00658 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 -0.00000 0.00000 -0.00001 -0.00001 -3.12777 D28 0.01251 0.00000 0.00000 0.00000 0.00000 0.01251 D29 3.14095 0.00000 0.00000 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0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 0.00000 0.00000 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-0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.142187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.944563 6.662020 2 9 0 -2.015802 10.801288 2.890787 3 9 0 2.345736 9.537590 -0.061198 4 8 0 1.107306 8.410612 4.436684 5 7 0 1.135656 11.166819 5.059079 6 7 0 2.180021 10.896447 5.867467 7 7 0 2.709462 12.546091 4.417504 8 7 0 -0.482222 7.355783 6.490049 9 7 0 3.711465 4.228908 12.043228 10 6 0 3.096603 11.747718 5.447576 11 6 0 1.470244 12.146285 4.199464 12 6 0 -0.086468 10.391499 5.136540 13 6 0 -0.045268 9.172121 4.180288 14 6 0 -1.329638 8.305960 4.364283 15 6 0 -1.301533 7.077261 3.445343 16 6 0 -1.462143 7.859032 5.796969 17 6 0 -2.194862 7.254570 8.033978 18 6 0 -0.875718 7.013195 7.768929 19 6 0 2.937660 4.701885 11.323432 20 6 0 0.107754 6.425899 8.697051 21 6 0 -0.142601 6.375391 10.074515 22 6 0 0.779803 5.808037 10.939370 23 6 0 1.975777 5.288834 10.429607 24 6 0 2.242260 5.341765 9.057278 25 6 0 1.310311 5.908198 8.200323 26 6 0 0.058546 9.665425 2.742076 27 6 0 1.172717 9.356790 1.962733 28 6 0 1.261828 9.847933 0.669268 29 6 0 0.281018 10.645981 0.102865 30 6 0 -0.835391 10.960074 0.871451 31 6 0 -0.924253 10.467959 2.162714 32 1 0 4.075257 11.798956 5.903064 33 1 0 0.787071 12.529991 3.453989 34 1 0 0.981005 7.981502 5.302102 35 1 0 -2.195644 8.925350 4.117006 36 1 0 -2.751489 7.049360 8.936260 37 1 0 -1.056453 6.797196 10.478919 38 1 0 0.584968 5.772026 12.005135 39 1 0 3.171345 4.938430 8.670654 40 1 0 1.505935 5.946893 7.135019 41 1 0 1.964457 8.741302 2.369778 42 1 0 0.393640 11.009136 -0.911506 43 1 0 -1.635850 11.580375 0.485841 44 1 0 -0.933741 11.037832 4.901447 45 1 0 -0.172717 10.050757 6.169875 46 1 0 -0.412649 6.478395 3.654105 47 1 0 -2.188543 6.461728 3.609440 48 1 0 -1.281091 7.383868 2.397155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824988 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454578 3.842759 5.507805 2.825749 0.000000 6 N 5.983056 5.145348 6.084654 3.062226 1.348069 7 N 7.641350 5.263394 5.407600 4.435026 2.188806 8 N 2.555611 5.213259 7.461666 2.802780 4.380549 9 N 9.344182 12.639816 13.287756 9.062439 10.175841 10 C 7.256669 5.793927 5.982897 4.014409 2.081750 11 C 6.585854 3.959062 5.071983 3.760752 1.345452 12 C 4.073055 2.988923 5.801832 2.416363 1.449383 13 C 4.022415 2.863565 4.882691 1.405013 2.479048 14 C 2.842271 2.978032 5.883040 2.440264 3.839913 15 C 3.722920 3.832244 5.625977 2.926275 5.026780 16 C 1.734530 4.172446 7.185793 2.959170 4.270187 17 C 1.717148 6.250095 9.558299 5.018095 5.937009 18 C 2.539682 6.280582 8.835226 4.121773 5.351776 19 C 8.189204 11.526015 12.383223 8.033191 9.180671 20 C 3.984725 7.574050 9.560236 4.805093 6.063642 21 C 4.697107 8.643113 10.905228 6.122869 7.053107 22 C 6.072069 9.875609 11.720674 7.011817 7.963731 23 C 6.755770 10.156459 11.324565 6.812845 8.006190 24 C 6.293483 9.271629 10.038040 5.661787 7.151324 25 C 4.977496 7.949625 9.082803 4.524186 6.127888 26 C 5.240025 2.369646 3.620210 2.355026 2.963588 27 C 6.417393 3.621397 2.346265 2.649521 3.586773 28 C 7.575367 4.072701 1.343409 4.035244 4.585392 29 C 7.800300 3.615524 2.349150 4.945868 5.056257 30 C 6.866679 2.344419 3.607334 4.794237 4.632926 31 C 5.546919 1.353764 4.062536 3.678430 3.622232 32 H 8.060476 6.868054 6.608891 4.737075 3.123005 33 H 6.736589 3.340914 4.872416 4.247060 2.134493 34 H 4.172165 4.769329 5.748816 0.974185 3.198316 35 H 2.833386 2.248356 6.201319 3.358069 4.124227 36 H 2.453232 7.153037 10.636128 6.081898 6.862645 37 H 4.418211 8.633241 11.409588 6.617670 7.298877 38 H 6.771839 10.729810 12.762294 8.032211 8.812193 39 H 7.120621 9.730697 9.903491 5.851735 7.482001 40 H 4.918025 7.347197 8.086031 3.675572 5.629766 41 H 6.583256 4.511924 2.586328 2.261893 3.715156 42 H 8.832769 4.506222 2.588272 5.988721 6.018582 43 H 7.288758 2.556385 4.508353 5.760335 5.363467 44 H 4.097116 2.295553 6.134618 3.359191 2.079396 45 H 3.530535 3.835712 6.740342 2.707856 2.047267 46 H 4.207393 4.673346 5.547147 2.579953 5.133471 47 H 3.480952 4.402055 6.595013 3.917283 5.940508 48 H 4.618735 3.530189 4.882202 3.304289 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473416 6.435960 0.000000 9 N 9.216367 11.328337 7.629034 0.000000 10 C 1.319505 1.359532 5.760541 10.020638 0.000000 11 C 2.201843 1.320244 5.657545 11.368050 2.088464 12 C 2.434379 3.602291 3.347265 10.005207 3.473905 13 C 3.282039 4.362164 2.970692 10.018694 4.255710 14 C 4.613880 5.856267 2.477869 10.049939 5.710589 15 C 5.707371 6.851370 3.165293 10.352144 6.720543 16 C 4.743018 6.424463 1.301486 8.885931 6.002176 17 C 6.090701 8.070407 2.308050 7.753284 7.407932 18 C 5.294596 7.395843 1.381209 6.860331 6.601796 19 C 8.289402 10.453492 6.488479 1.157837 9.175767 20 C 5.682133 7.908233 2.466498 5.386130 6.914771 21 C 6.598013 8.843844 3.731609 4.830843 7.795056 22 C 7.319613 9.573907 4.876954 3.508104 8.414700 23 C 7.231885 9.452590 5.082731 2.596118 8.233715 24 C 6.405721 8.581847 4.250851 3.508976 7.402438 25 C 5.575055 7.767172 2.869444 4.832544 6.698390 26 C 3.972925 4.258244 4.435558 11.375894 4.570061 27 C 4.316497 4.308030 5.219142 11.591238 4.643490 28 C 5.381796 4.839935 6.567649 12.920570 5.459653 29 C 6.074502 5.303194 7.225237 13.982813 6.140625 30 C 5.835831 5.258890 6.684631 13.812715 6.084561 31 C 4.852351 4.754639 5.348538 12.571404 5.347465 32 H 2.099454 2.151859 6.391944 9.753952 1.080675 33 H 3.230116 2.150397 6.131981 12.297767 3.149647 34 H 3.202215 4.960398 1.985895 8.184140 4.322186 35 H 5.108403 6.104107 3.321248 10.944199 6.143619 36 H 6.966875 8.969681 3.350733 7.705710 8.273189 37 H 6.967360 9.163659 4.068518 5.637039 8.189624 38 H 8.153211 10.391033 5.836382 3.486781 9.220563 39 H 6.658719 8.728065 4.893586 3.488468 7.533937 40 H 5.153558 7.237594 2.520660 5.648571 6.247179 41 H 4.113993 4.384590 4.988239 10.816162 4.448947 42 H 7.011299 6.010292 8.300430 14.993485 6.949060 43 H 6.632535 5.939050 7.431592 14.704117 6.858785 44 H 3.263234 3.972652 4.035469 10.906164 4.128664 45 H 2.518336 4.195766 2.731518 9.136578 3.753644 46 H 5.580330 6.866388 2.969382 9.614879 6.580057 47 H 6.621916 7.852572 3.465368 10.532064 7.697610 48 H 6.029973 6.830437 4.170223 11.310443 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338083 1.550160 0.000000 14 C 4.755481 2.547807 1.560030 0.000000 15 C 5.826359 3.914167 2.550840 1.534582 0.000000 16 C 5.434285 2.956693 2.519007 1.506616 2.483366 17 C 7.215635 4.762436 4.811308 3.914166 4.678146 18 C 6.677816 4.354920 4.269537 3.669999 4.344976 19 C 10.407850 8.932788 8.938981 8.923505 9.256212 20 C 7.403208 5.333005 5.288317 4.936963 5.476386 21 C 8.391705 6.365208 6.524805 6.143525 6.766215 22 C 9.277739 7.445226 7.594932 7.343101 7.880567 23 C 9.278733 7.635876 7.630107 7.537703 7.919544 24 C 8.396182 6.804042 6.609799 6.600690 6.860337 25 C 7.412569 5.606937 5.352706 5.237728 5.549619 26 C 3.204924 2.506326 1.524001 2.531157 3.007157 27 C 3.587865 3.567803 2.536758 3.624012 3.676452 28 C 4.217600 4.697860 3.806900 4.769330 4.685513 29 C 4.521869 5.053483 4.347885 5.121483 5.139298 30 C 4.218853 4.367510 3.843107 4.414575 4.681714 31 C 3.563530 3.090529 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181404 6.616778 7.566020 33 H 1.081521 2.857830 3.534910 4.811603 5.839058 34 H 4.335964 2.641022 1.931134 2.514727 3.078179 35 H 4.880570 2.763632 2.165414 1.093049 2.160092 36 H 8.138729 5.719274 5.869328 4.950119 5.679201 37 H 8.627196 6.511597 6.807019 6.303949 7.043414 38 H 10.116491 8.304695 8.554886 8.274609 8.861860 39 H 8.650922 7.269063 6.959463 7.081238 7.203132 40 H 6.859389 5.126811 4.640987 4.613312 4.772140 41 H 3.896910 3.818954 2.739077 3.875387 3.820020 42 H 5.345484 6.098429 5.430803 6.173393 6.108631 43 H 4.874328 5.044106 4.688132 5.085064 5.398931 44 H 2.738721 1.091277 2.188682 2.812188 4.235756 45 H 3.312564 1.091479 2.178692 2.764587 4.187956 46 H 5.997306 4.197188 2.769115 2.164536 1.091942 47 H 6.785945 4.711035 3.502246 2.169954 1.092061 48 H 5.787813 4.239952 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595682 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024653 2.501996 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455081 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539752 4.939030 3.765012 2.455297 2.420997 25 C 4.155522 3.758541 2.487136 3.722535 1.400320 26 C 3.861078 6.236529 5.759897 10.323066 6.779283 27 C 4.887446 7.253960 6.587900 10.602163 7.421274 28 C 6.137513 8.538922 7.937885 11.949956 8.802699 29 C 6.574839 8.974085 8.561758 12.972708 9.575967 30 C 5.854059 8.178063 7.946991 12.753225 9.093310 31 C 4.505955 6.812639 6.585392 11.492639 7.752474 32 H 6.796841 8.031602 7.134221 9.002385 7.239971 33 H 5.689145 7.595939 7.198514 11.306299 8.075339 34 H 2.495770 4.251789 3.235780 7.130273 3.835120 35 H 2.120691 4.258424 4.328403 9.804134 5.703482 36 H 3.489001 1.079841 2.209634 6.601185 2.936187 37 H 4.817959 2.735489 2.724586 4.588733 2.160623 38 H 6.862039 5.069071 4.649683 2.673028 3.405686 39 H 6.185240 5.879289 4.636430 2.673536 3.405708 40 H 3.775731 4.026667 2.685352 4.598118 2.150419 41 H 4.926015 7.182859 6.340644 9.870761 6.988763 42 H 7.640073 10.040856 9.639956 13.998113 10.649514 43 H 6.487422 8.717767 8.630197 13.626592 9.850521 44 H 3.344538 5.071119 4.942016 9.817019 6.063106 45 H 2.570085 3.922067 3.503992 8.052579 4.427739 46 H 2.756712 4.791870 4.175190 8.555649 5.069998 47 H 2.695440 4.495016 4.396472 9.427655 5.581940 48 H 3.437629 5.711871 5.399785 10.230802 6.521908 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407522 1.386993 0.000000 26 C 8.039244 9.088195 9.051433 7.958921 6.743598 27 C 8.741842 9.660644 9.427678 8.221734 7.128761 28 C 10.123717 11.046633 10.796264 9.572121 8.499449 29 C 10.855929 11.877892 11.756395 10.590689 9.437947 30 C 10.305128 11.424331 11.464029 10.394474 9.156301 31 C 8.941850 10.082082 10.177182 9.156401 7.889069 32 H 8.037809 8.492085 8.202383 7.416486 6.900967 33 H 9.087065 10.060598 10.124555 9.229573 8.163920 34 H 5.159264 6.045099 5.876337 4.760286 3.578647 35 H 6.797734 8.069422 8.394875 7.546082 6.169959 36 H 2.925091 4.245392 5.260853 5.279020 4.282765 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134843 8.768152 7.507108 6.515338 42 H 11.935317 12.947734 12.800228 11.615211 10.482617 43 H 11.012008 12.183248 12.308770 11.288469 10.018317 44 H 7.008915 8.169670 8.489807 7.733246 6.498576 45 H 5.362409 6.454149 6.740716 6.028583 4.845913 46 H 6.426912 7.412584 7.281968 6.126561 4.895080 47 H 6.781632 7.935129 8.076628 7.110927 5.798671 48 H 7.826560 8.927484 8.917210 7.806499 6.524548 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538751 5.469472 6.254158 7.026231 7.080630 33 H 3.040280 3.527289 3.895318 3.877579 3.430237 34 H 3.200041 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064975 36 H 7.287524 8.327887 9.606346 10.008028 9.165492 37 H 8.326385 9.167668 10.531413 11.147397 10.472910 38 H 10.061805 10.679223 12.065365 12.865141 12.364957 39 H 8.196464 8.277235 9.579752 10.692854 10.636808 40 H 5.934674 6.204109 7.555371 8.545937 8.357396 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457133 4.471222 5.688210 6.113001 5.416576 46 H 3.348280 3.695847 4.802803 5.519171 5.292194 47 H 4.008167 4.731923 5.658273 5.991892 5.437161 48 H 2.668164 3.178415 3.940006 4.283145 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384111 0.000000 33 H 2.974558 4.164679 0.000000 34 H 4.434889 4.950606 4.913439 0.000000 35 H 2.795592 7.125434 4.725422 3.519432 0.000000 36 H 7.804263 8.852310 8.521385 5.292211 5.201298 37 H 9.091272 8.502381 9.252737 5.687991 6.804463 38 H 11.009213 9.259658 10.901056 7.068895 8.938558 39 H 9.471161 7.452746 9.514733 5.040339 8.089240 40 H 7.146305 6.508899 7.576537 2.788327 5.628614 41 H 3.371775 5.127264 4.112896 3.184807 4.515874 42 H 3.388295 7.785659 4.639540 6.936893 6.027643 43 H 2.134419 7.874695 3.947432 6.557148 4.532978 44 H 2.797410 5.164553 2.698678 3.628764 2.582698 45 H 4.098317 4.601377 3.800504 2.523077 3.094034 46 H 4.289826 7.314881 6.172616 2.630114 3.062831 47 H 4.443122 8.542945 6.760344 3.901392 2.515374 48 H 3.113505 7.776559 5.645952 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305760 0.000000 38 H 4.709726 2.464665 0.000000 39 H 6.293372 4.959748 4.301510 0.000000 40 H 4.752427 4.297733 4.959515 2.479670 0.000000 41 H 8.259630 8.869250 10.176428 7.457844 5.543147 42 H 11.070237 12.230493 13.939280 11.678480 9.571314 43 H 9.653203 11.093967 13.090572 11.585151 9.263828 44 H 5.957502 7.007585 8.972044 8.262043 6.071122 45 H 4.828181 5.471243 7.275430 6.600949 4.537738 46 H 5.804940 6.862521 8.440017 6.354704 4.010015 47 H 5.388620 6.970215 8.868807 7.527598 5.132634 48 H 6.710727 8.106142 9.919349 8.072245 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962649 4.503875 0.000000 45 H 4.552243 7.168347 6.065372 1.778310 0.000000 46 H 3.524326 6.482478 6.128974 4.755614 4.375892 47 H 4.897001 6.912708 6.021868 4.917778 4.847732 48 H 3.518090 5.185993 4.624894 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722591 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120372898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000084 -0.000001 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2242 204. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000003234 -0.000001324 2 9 -0.000001097 -0.000001362 -0.000000274 3 9 0.000001241 0.000003283 0.000001039 4 8 0.000000530 0.000000881 0.000000356 5 7 -0.000002558 0.000001059 0.000001033 6 7 -0.000002121 0.000001582 0.000001588 7 7 -0.000003259 0.000002357 0.000002105 8 7 0.000000563 -0.000000930 -0.000000929 9 7 0.000001130 0.000001204 0.000000035 10 6 -0.000002703 0.000002395 0.000001811 11 6 -0.000002755 0.000001073 0.000001211 12 6 -0.000001358 -0.000000306 0.000000313 13 6 -0.000000203 -0.000000004 0.000000095 14 6 0.000000856 -0.000001101 -0.000000655 15 6 0.000001909 -0.000000883 -0.000001035 16 6 0.000000572 -0.000001787 -0.000000740 17 6 -0.000000018 -0.000002880 -0.000001153 18 6 0.000000396 -0.000001673 -0.000000888 19 6 0.000001271 0.000000696 0.000000136 20 6 0.000000613 -0.000001074 -0.000000732 21 6 0.000000119 -0.000001684 -0.000000611 22 6 0.000000016 -0.000001014 -0.000000619 23 6 0.000001038 0.000000005 -0.000000167 24 6 0.000001309 0.000000854 -0.000000289 25 6 0.000001376 0.000000091 -0.000000410 26 6 0.000000207 0.000000473 0.000000032 27 6 0.000000526 0.000001652 0.000000728 28 6 0.000000603 0.000002145 0.000000656 29 6 0.000000320 0.000001406 0.000000466 30 6 -0.000000402 0.000000182 0.000000325 31 6 -0.000000316 -0.000000293 -0.000000058 32 1 -0.000003060 0.000003196 0.000002383 33 1 -0.000002675 0.000001004 0.000001266 34 1 0.000000495 0.000000672 -0.000000001 35 1 0.000000173 -0.000001848 -0.000000879 36 1 -0.000000093 -0.000003692 -0.000001601 37 1 -0.000000448 -0.000002636 -0.000000977 38 1 -0.000000148 -0.000001585 -0.000000619 39 1 0.000001998 0.000001629 0.000000094 40 1 0.000001677 0.000000597 -0.000000235 41 1 0.000000968 0.000002329 0.000000687 42 1 0.000000272 0.000001770 0.000000703 43 1 -0.000000827 -0.000000382 0.000000058 44 1 -0.000001974 -0.000000978 0.000000218 45 1 -0.000001651 -0.000000665 0.000000211 46 1 0.000002547 -0.000000143 -0.000000838 47 1 0.000002591 -0.000001724 -0.000001545 48 1 0.000002221 -0.000000657 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000080 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= 7.73D-12 DEPred=-5.14D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00217 0.00295 0.00333 0.00690 Eigenvalues --- 0.00858 0.00989 0.01275 0.01374 0.01632 Eigenvalues --- 0.01731 0.01807 0.01888 0.02090 0.02101 Eigenvalues --- 0.02150 0.02158 0.02190 0.02194 0.02202 Eigenvalues --- 0.02209 0.02214 0.02222 0.02233 0.02237 Eigenvalues --- 0.02246 0.02267 0.02271 0.02286 0.02405 Eigenvalues --- 0.02489 0.02535 0.02897 0.03712 0.04528 Eigenvalues --- 0.04838 0.05102 0.05305 0.05455 0.05563 Eigenvalues --- 0.05662 0.05948 0.06690 0.06879 0.07285 Eigenvalues --- 0.07606 0.08449 0.08604 0.09493 0.12702 Eigenvalues --- 0.15398 0.15548 0.15844 0.15953 0.15986 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16014 0.16062 0.16193 0.17082 0.17312 Eigenvalues --- 0.18915 0.19793 0.20956 0.21962 0.22049 Eigenvalues --- 0.22553 0.22926 0.23239 0.23598 0.23902 Eigenvalues --- 0.24431 0.24654 0.24855 0.24877 0.24988 Eigenvalues --- 0.25040 0.25165 0.25611 0.25960 0.26661 Eigenvalues --- 0.28105 0.29377 0.29652 0.30555 0.31268 Eigenvalues --- 0.33154 0.34130 0.34447 0.34561 0.34616 Eigenvalues --- 0.34712 0.34894 0.34955 0.35325 0.35440 Eigenvalues --- 0.35493 0.35533 0.35547 0.35575 0.35594 Eigenvalues --- 0.35657 0.35792 0.36070 0.36371 0.37449 Eigenvalues --- 0.38913 0.39444 0.40093 0.42298 0.42546 Eigenvalues --- 0.43106 0.43779 0.45811 0.46019 0.46489 Eigenvalues --- 0.46727 0.46960 0.47328 0.47476 0.47744 Eigenvalues --- 0.48066 0.49381 0.50450 0.51365 0.52433 Eigenvalues --- 0.53075 0.53604 0.54128 0.56301 0.60245 Eigenvalues --- 0.65143 0.68435 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.25893468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55290 0.44710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.277616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.944569 6.662027 2 9 0 -2.015803 10.801291 2.890782 3 9 0 2.345733 9.537574 -0.061198 4 8 0 1.107304 8.410617 4.436689 5 7 0 1.135659 11.166825 5.059076 6 7 0 2.180018 10.896458 5.867473 7 7 0 2.709476 12.546077 4.417489 8 7 0 -0.482223 7.355792 6.490055 9 7 0 3.711467 4.228898 12.043221 10 6 0 3.096607 11.747717 5.447576 11 6 0 1.470258 12.146275 4.199447 12 6 0 -0.086468 10.391509 5.136538 13 6 0 -0.045270 9.172127 4.180291 14 6 0 -1.329640 8.305970 4.364290 15 6 0 -1.301540 7.077269 3.445351 16 6 0 -1.462144 7.859042 5.796976 17 6 0 -2.194863 7.254572 8.033983 18 6 0 -0.875719 7.013200 7.768933 19 6 0 2.937662 4.701878 11.323427 20 6 0 0.107754 6.425901 8.697054 21 6 0 -0.142617 6.375353 10.074513 22 6 0 0.779787 5.807996 10.939366 23 6 0 1.975779 5.288830 10.429604 24 6 0 2.242278 5.341801 9.057280 25 6 0 1.310328 5.908237 8.200327 26 6 0 0.058545 9.665424 2.742076 27 6 0 1.172715 9.356784 1.962734 28 6 0 1.261826 9.847921 0.669267 29 6 0 0.281017 10.645968 0.102861 30 6 0 -0.835391 10.960066 0.871446 31 6 0 -0.924254 10.467957 2.162711 32 1 0 4.075259 11.798957 5.903069 33 1 0 0.787092 12.529974 3.453963 34 1 0 0.981001 7.981509 5.302108 35 1 0 -2.195645 8.925361 4.117014 36 1 0 -2.751491 7.049361 8.936264 37 1 0 -1.056483 6.797127 10.478916 38 1 0 0.584939 5.771954 12.005127 39 1 0 3.171376 4.938496 8.670658 40 1 0 1.505966 5.946961 7.135027 41 1 0 1.964454 8.741297 2.369782 42 1 0 0.393639 11.009119 -0.911511 43 1 0 -1.635849 11.580367 0.485833 44 1 0 -0.933738 11.037843 4.901442 45 1 0 -0.172718 10.050770 6.169874 46 1 0 -0.412655 6.478404 3.654110 47 1 0 -2.188550 6.461736 3.609454 48 1 0 -1.281104 7.383874 2.397163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824996 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454584 3.842762 5.507807 2.825748 0.000000 6 N 5.983057 5.145353 6.084667 3.062232 1.348069 7 N 7.641356 5.263400 5.407591 4.435014 2.188806 8 N 2.555611 5.213261 7.461664 2.802778 4.380550 9 N 9.344182 12.639822 13.287747 9.062437 10.175849 10 C 7.256672 5.793932 5.982904 4.014406 2.081751 11 C 6.585863 3.959067 5.071970 3.760739 1.345452 12 C 4.073062 2.988925 5.801832 2.416363 1.449382 13 C 4.022418 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722916 3.832239 5.625974 2.926278 5.026780 16 C 1.734530 4.172448 7.185792 2.959169 4.270188 17 C 1.717148 6.250103 9.558298 5.018095 5.937018 18 C 2.539682 6.280588 8.835224 4.121772 5.351783 19 C 8.189205 11.526020 12.383215 8.033189 9.180678 20 C 3.984725 7.574055 9.560231 4.805091 6.063648 21 C 4.697107 8.643132 10.905236 6.122880 7.053142 22 C 6.072069 9.875627 11.720680 7.011826 7.963762 23 C 6.755771 10.156465 11.324558 6.812843 8.006198 24 C 6.293484 9.271622 10.038021 5.661772 7.151304 25 C 4.977498 7.949616 9.082783 4.524168 6.127864 26 C 5.240029 2.369646 3.620210 2.355026 2.963590 27 C 6.417394 3.621397 2.346265 2.649522 3.586775 28 C 7.575369 4.072701 1.343409 4.035244 4.585395 29 C 7.800303 3.615524 2.349150 4.945868 5.056261 30 C 6.866684 2.344419 3.607334 4.794238 4.632929 31 C 5.546924 1.353764 4.062536 3.678430 3.622235 32 H 8.060477 6.868059 6.608903 4.737074 3.123005 33 H 6.736602 3.340919 4.872389 4.247044 2.134493 34 H 4.172162 4.769328 5.748816 0.974185 3.198316 35 H 2.833387 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153046 10.636128 6.081899 6.862655 37 H 4.418210 8.633273 11.409607 6.617691 7.298933 38 H 6.771838 10.729835 12.762307 8.032226 8.812239 39 H 7.120623 9.730681 9.903460 5.851710 7.481962 40 H 4.918029 7.347175 8.085998 3.675535 5.629714 41 H 6.583256 4.511924 2.586328 2.261893 3.715157 42 H 8.832773 4.506222 2.588272 5.988721 6.018586 43 H 7.288764 2.556385 4.508353 5.760335 5.363471 44 H 4.097127 2.295554 6.134617 3.359191 2.079397 45 H 3.530540 3.835712 6.740343 2.707856 2.047267 46 H 4.207392 4.673340 5.547138 2.579953 5.133469 47 H 3.480945 4.402053 6.595012 3.917283 5.940508 48 H 4.618731 3.530182 4.882203 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473416 6.435957 0.000000 9 N 9.216374 11.328338 7.629034 0.000000 10 C 1.319505 1.359532 5.760538 10.020641 0.000000 11 C 2.201843 1.320244 5.657544 11.368055 2.088464 12 C 2.434378 3.602291 3.347269 10.005217 3.473904 13 C 3.282043 4.362159 2.970692 10.018695 4.255710 14 C 4.613880 5.856262 2.477868 10.049938 5.710587 15 C 5.707375 6.851363 3.165293 10.352141 6.720543 16 C 4.743017 6.424461 1.301486 8.885931 6.002174 17 C 6.090705 8.070415 2.308050 7.753285 7.407936 18 C 5.294599 7.395846 1.381209 6.860332 6.601798 19 C 8.289408 10.453493 6.488479 1.157837 9.175770 20 C 5.682137 7.908235 2.466498 5.386131 6.914773 21 C 6.598046 8.843879 3.731612 4.830843 7.795090 22 C 7.319644 9.573939 4.876957 3.508104 8.414731 23 C 7.231891 9.452591 5.082731 2.596118 8.233717 24 C 6.405698 8.581814 4.250848 3.508976 7.402406 25 C 5.575027 7.767136 2.869440 4.832544 6.698356 26 C 3.972933 4.258240 4.435558 11.375893 4.570065 27 C 4.316508 4.308022 5.219140 11.591234 4.643495 28 C 5.381808 4.839929 6.567648 12.920565 5.459660 29 C 6.074513 5.303192 7.225237 13.982810 6.140633 30 C 5.835840 5.258892 6.684631 13.812715 6.084568 31 C 4.852358 4.754640 5.348539 12.571406 5.347471 32 H 2.099454 2.151859 6.391941 9.753953 1.080675 33 H 3.230116 2.150396 6.131980 12.297772 3.149647 34 H 3.202220 4.960390 1.985891 8.184139 4.322185 35 H 5.108401 6.104105 3.321248 10.944199 6.143617 36 H 6.966880 8.969692 3.350733 7.705713 8.273195 37 H 6.967414 9.163720 4.068525 5.637038 8.189682 38 H 8.153258 10.391085 5.836385 3.486782 9.220613 39 H 6.658675 8.728006 4.893581 3.488468 7.533880 40 H 5.153500 7.237526 2.520652 5.648570 6.247112 41 H 4.114005 4.384577 4.988236 10.816156 4.448949 42 H 7.011311 6.010291 8.300429 14.993481 6.949069 43 H 6.632543 5.939055 7.431593 14.704119 6.858793 44 H 3.263232 3.972656 4.035475 10.906176 4.128664 45 H 2.518333 4.195766 2.731523 9.136591 3.753643 46 H 5.580335 6.866376 2.969383 9.614876 6.580054 47 H 6.621918 7.852566 3.465364 10.532055 7.697608 48 H 6.029981 6.830432 4.170224 11.310441 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914167 2.550840 1.534582 0.000000 16 C 5.434285 2.956696 2.519007 1.506616 2.483366 17 C 7.215646 4.762447 4.811311 3.914166 4.678141 18 C 6.677822 4.354928 4.269540 3.670000 4.344973 19 C 10.407854 8.932797 8.938983 8.923505 9.256209 20 C 7.403213 5.333014 5.288319 4.936963 5.476383 21 C 8.391741 6.365239 6.524820 6.143530 6.766209 22 C 9.277771 7.445254 7.594945 7.343104 7.880560 23 C 9.278737 7.635886 7.630108 7.537703 7.919541 24 C 8.396155 6.804030 6.609788 6.600686 6.860339 25 C 7.412540 5.606922 5.352693 5.237723 5.549621 26 C 3.204916 2.506327 1.524001 2.531156 3.007154 27 C 3.587852 3.567804 2.536758 3.624012 3.676450 28 C 4.217588 4.697860 3.806900 4.769330 4.685510 29 C 4.521862 5.053484 4.347885 5.121483 5.139294 30 C 4.218851 4.367511 3.843107 4.414575 4.681709 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181405 6.616777 7.566022 33 H 1.081521 2.857831 3.534900 4.811597 5.839046 34 H 4.335956 2.641023 1.931134 2.514725 3.078180 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138743 5.719285 5.869332 4.950119 5.679196 37 H 8.627255 6.511645 6.807045 6.303957 7.043406 38 H 10.116541 8.304733 8.554905 8.274614 8.861851 39 H 8.650874 7.269038 6.959443 7.081231 7.203136 40 H 6.859329 5.126774 4.640958 4.613303 4.772148 41 H 3.896894 3.818955 2.739077 3.875387 3.820020 42 H 5.345478 6.098429 5.430804 6.173393 6.108628 43 H 4.874329 5.044107 4.688132 5.085063 5.398926 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312566 1.091479 2.178692 2.764586 4.187956 46 H 5.997293 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455081 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155520 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236532 5.759899 10.323066 6.779284 27 C 4.887446 7.253961 6.587900 10.602159 7.421272 28 C 6.137513 8.538923 7.937885 11.949951 8.802697 29 C 6.574840 8.974088 8.561759 12.972706 9.575967 30 C 5.854060 8.178068 7.946994 12.753226 9.093311 31 C 4.505957 6.812645 6.585396 11.492641 7.752476 32 H 6.796839 8.031604 7.134221 9.002385 7.239970 33 H 5.689146 7.595954 7.198522 11.306304 8.075346 34 H 2.495767 4.251787 3.235778 7.130273 3.835118 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735482 2.724586 4.588732 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405687 39 H 6.185237 5.879293 4.636430 2.673536 3.405708 40 H 3.775727 4.026674 2.685354 4.598117 2.150420 41 H 4.926013 7.182858 6.340642 9.870755 6.988759 42 H 7.640073 10.040859 9.639957 13.998110 10.649514 43 H 6.487424 8.717773 8.630201 13.626594 9.850523 44 H 3.344543 5.071133 4.942027 9.817031 6.063117 45 H 2.570086 3.922078 3.504003 8.052591 4.427751 46 H 2.756713 4.791867 4.175189 8.555647 5.069996 47 H 2.695438 4.495007 4.396465 9.427647 5.581932 48 H 3.437629 5.711867 5.399783 10.230801 6.521906 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039258 9.088206 9.051434 7.958908 6.743584 27 C 8.741853 9.660652 9.427675 8.221718 7.128744 28 C 10.123727 11.046642 10.796260 9.572104 8.499432 29 C 10.855942 11.877903 11.756393 10.590673 9.437931 30 C 10.305143 11.424344 11.464030 10.394462 9.156287 31 C 8.941867 10.082096 10.177184 9.156390 7.889057 32 H 8.037842 8.492115 8.202383 7.416450 6.900929 33 H 9.087101 10.060631 10.124560 9.229549 8.163894 34 H 5.159274 6.045107 5.876336 4.760273 3.578629 35 H 6.797739 8.069426 8.394875 7.546078 6.169954 36 H 2.925085 4.245389 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134848 8.768146 7.507089 6.515318 42 H 11.935330 12.947744 12.800226 11.615196 10.482601 43 H 11.012025 12.183263 12.308772 11.288458 10.018305 44 H 7.008948 8.169700 8.489819 7.733238 6.498565 45 H 5.362444 6.454180 6.740728 6.028574 4.845900 46 H 6.426905 7.412578 7.281966 6.126564 4.895084 47 H 6.781614 7.935112 8.076620 7.110928 5.798674 48 H 7.826556 8.927480 8.917209 7.806500 6.524550 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469480 6.254169 7.026242 7.080639 33 H 3.040265 3.527265 3.895294 3.877560 3.430227 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287527 8.327888 9.606347 10.008032 9.165498 37 H 8.326410 9.167689 10.531435 11.147422 10.472938 38 H 10.061824 10.679239 12.065381 12.865159 12.364979 39 H 8.196441 8.277207 9.579724 10.692828 10.636786 40 H 5.934645 6.204076 7.555339 8.545907 8.357369 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113001 5.416576 46 H 3.348274 3.695839 4.802794 5.519162 5.292185 47 H 4.008166 4.731922 5.658272 5.991891 5.437159 48 H 2.668164 3.178417 3.940006 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950606 4.913429 0.000000 35 H 2.795593 7.125432 4.725420 3.519430 0.000000 36 H 7.804269 8.852313 8.521404 5.292210 5.201299 37 H 9.091301 8.502438 9.252798 5.688009 6.804474 38 H 11.009235 9.259709 10.901106 7.068908 8.938565 39 H 9.471140 7.452683 9.514687 5.040318 8.089233 40 H 7.146279 6.508828 7.576482 2.788291 5.628605 41 H 3.371775 5.127271 4.112870 3.184806 4.515875 42 H 3.388295 7.785671 4.639523 6.936893 6.027646 43 H 2.134419 7.874705 3.947428 6.557148 4.532980 44 H 2.797410 5.164553 2.698687 3.628766 2.582695 45 H 4.098318 4.601375 3.800508 2.523079 3.094029 46 H 4.289818 7.314881 6.172597 2.630114 3.062831 47 H 4.443120 8.542944 6.760336 3.901389 2.515376 48 H 3.113500 7.776565 5.645938 3.730013 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305743 0.000000 38 H 4.709719 2.464663 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752439 4.297734 4.959515 2.479669 0.000000 41 H 8.259629 8.869268 10.176440 7.457814 5.543111 42 H 11.070240 12.230518 13.939298 11.678453 9.571285 43 H 9.653210 11.093996 13.090595 11.585130 9.263803 44 H 5.957517 7.007636 8.972085 8.262021 6.071090 45 H 4.828192 5.471296 7.275472 6.600927 4.537703 46 H 5.804937 6.862512 8.440008 6.354711 4.010027 47 H 5.388610 6.970192 8.868786 7.527606 5.132651 48 H 6.710722 8.106138 9.919344 8.072249 5.681535 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482468 6.128965 4.755612 4.375893 47 H 4.897001 6.912707 6.021866 4.917778 4.847731 48 H 3.518095 5.185990 4.624887 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119997586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000029 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1921. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2380 2208. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2040 1008. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000003226 -0.000001447 2 9 -0.000001000 -0.000001395 -0.000000286 3 9 0.000001191 0.000003290 0.000001100 4 8 0.000000551 0.000000951 0.000000242 5 7 -0.000002261 0.000000798 0.000001022 6 7 -0.000002135 0.000001459 0.000001379 7 7 -0.000003247 0.000002367 0.000002109 8 7 0.000000726 -0.000001121 -0.000000452 9 7 0.000001227 0.000001204 0.000000141 10 6 -0.000002845 0.000002467 0.000001876 11 6 -0.000002625 0.000001426 0.000001376 12 6 -0.000001481 -0.000000310 0.000000304 13 6 -0.000000101 -0.000000035 0.000000155 14 6 0.000000670 -0.000001193 -0.000000719 15 6 0.000002026 -0.000000907 -0.000001021 16 6 0.000000286 -0.000001589 -0.000000954 17 6 0.000000306 -0.000002916 -0.000001352 18 6 0.000000424 -0.000001748 -0.000000763 19 6 0.000001365 0.000000560 0.000000220 20 6 0.000000560 -0.000001044 -0.000000695 21 6 0.000000123 -0.000001600 -0.000000959 22 6 0.000000061 -0.000000940 -0.000000490 23 6 0.000000864 0.000000141 -0.000000344 24 6 0.000001390 0.000000707 -0.000000397 25 6 0.000001119 0.000000130 -0.000000269 26 6 0.000000030 0.000000465 0.000000224 27 6 0.000000756 0.000001644 0.000000472 28 6 0.000000704 0.000002136 0.000000642 29 6 0.000000204 0.000001397 0.000000586 30 6 -0.000000315 0.000000189 0.000000175 31 6 -0.000000618 -0.000000100 -0.000000034 32 1 -0.000003072 0.000003178 0.000002344 33 1 -0.000002776 0.000000970 0.000001269 34 1 0.000000492 0.000000620 0.000000115 35 1 0.000000158 -0.000001844 -0.000000884 36 1 -0.000000043 -0.000003658 -0.000001617 37 1 -0.000000375 -0.000002559 -0.000000983 38 1 -0.000000068 -0.000001521 -0.000000583 39 1 0.000001942 0.000001564 0.000000137 40 1 0.000001628 0.000000522 -0.000000232 41 1 0.000001004 0.000002274 0.000000716 42 1 0.000000276 0.000001772 0.000000717 43 1 -0.000000767 -0.000000407 0.000000080 44 1 -0.000002037 -0.000000955 0.000000159 45 1 -0.000001641 -0.000000671 0.000000248 46 1 0.000002533 -0.000000176 -0.000000836 47 1 0.000002547 -0.000001721 -0.000001534 48 1 0.000002203 -0.000000596 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000092 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -4.41D-11 DEPred=-3.28D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00270 0.00328 0.00482 0.00681 Eigenvalues --- 0.00798 0.00987 0.01306 0.01312 0.01646 Eigenvalues --- 0.01745 0.01807 0.01891 0.02086 0.02101 Eigenvalues --- 0.02151 0.02160 0.02193 0.02194 0.02201 Eigenvalues --- 0.02210 0.02212 0.02223 0.02233 0.02244 Eigenvalues --- 0.02245 0.02265 0.02269 0.02288 0.02414 Eigenvalues --- 0.02489 0.02553 0.02901 0.03651 0.04520 Eigenvalues --- 0.04764 0.05112 0.05260 0.05456 0.05571 Eigenvalues --- 0.05662 0.05926 0.06679 0.06855 0.07164 Eigenvalues --- 0.07604 0.08452 0.08571 0.09453 0.12630 Eigenvalues --- 0.15134 0.15507 0.15781 0.15959 0.15984 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16014 0.16061 0.16169 0.17100 0.17296 Eigenvalues --- 0.18958 0.19412 0.20863 0.22024 0.22069 Eigenvalues --- 0.22848 0.22893 0.23147 0.23579 0.23994 Eigenvalues --- 0.24410 0.24690 0.24825 0.24921 0.24973 Eigenvalues --- 0.25031 0.25135 0.25592 0.25950 0.26590 Eigenvalues --- 0.27979 0.29391 0.29642 0.30592 0.31335 Eigenvalues --- 0.33155 0.34142 0.34432 0.34558 0.34601 Eigenvalues --- 0.34701 0.34860 0.34955 0.35324 0.35435 Eigenvalues --- 0.35494 0.35538 0.35544 0.35578 0.35585 Eigenvalues --- 0.35679 0.35799 0.36074 0.36331 0.37244 Eigenvalues --- 0.38833 0.39228 0.40112 0.42400 0.42548 Eigenvalues --- 0.43153 0.43749 0.45828 0.46039 0.46539 Eigenvalues --- 0.46863 0.46956 0.47387 0.47429 0.47710 Eigenvalues --- 0.48056 0.49346 0.50355 0.51139 0.52345 Eigenvalues --- 0.53053 0.53610 0.54124 0.56158 0.60163 Eigenvalues --- 0.64962 0.68105 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.78267955D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54505417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 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3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.992903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.944630 6.662042 2 9 0 -2.015812 10.801263 2.890772 3 9 0 2.345757 9.537607 -0.061187 4 8 0 1.107318 8.410631 4.436693 5 7 0 1.135634 11.166844 5.059070 6 7 0 2.180002 10.896491 5.867459 7 7 0 2.709416 12.546141 4.417493 8 7 0 -0.482216 7.355770 6.490049 9 7 0 3.711437 4.228822 12.043212 10 6 0 3.096570 11.747777 5.447568 11 6 0 1.470206 12.146314 4.199454 12 6 0 -0.086480 10.391507 5.136535 13 6 0 -0.045263 9.172126 4.180289 14 6 0 -1.329624 8.305950 4.364283 15 6 0 -1.301496 7.077242 3.445357 16 6 0 -1.462131 7.859040 5.796974 17 6 0 -2.194841 7.254632 8.034000 18 6 0 -0.875708 7.013212 7.768937 19 6 0 2.937639 4.701817 11.323420 20 6 0 0.107757 6.425895 8.697055 21 6 0 -0.142577 6.375422 10.074524 22 6 0 0.779819 5.808047 10.939374 23 6 0 1.975764 5.288788 10.429600 24 6 0 2.242226 5.341683 9.057265 25 6 0 1.310285 5.908139 8.200316 26 6 0 0.058552 9.665424 2.742076 27 6 0 1.172731 9.356800 1.962739 28 6 0 1.261841 9.847938 0.669273 29 6 0 0.281023 10.645971 0.102861 30 6 0 -0.835393 10.960053 0.871441 31 6 0 -0.924255 10.467944 2.162706 32 1 0 4.075223 11.799033 5.903057 33 1 0 0.787026 12.530005 3.453977 34 1 0 0.981016 7.981514 5.302108 35 1 0 -2.195636 8.925326 4.116994 36 1 0 -2.751463 7.049451 8.936291 37 1 0 -1.056406 6.797270 10.478935 38 1 0 0.585001 5.772063 12.005142 39 1 0 3.171289 4.938305 8.670633 40 1 0 1.505892 5.946807 7.135008 41 1 0 1.964476 8.741324 2.369791 42 1 0 0.393645 11.009122 -0.911511 43 1 0 -1.635858 11.580343 0.485823 44 1 0 -0.933761 11.037828 4.901439 45 1 0 -0.172723 10.050769 6.169872 46 1 0 -0.412610 6.478385 3.654136 47 1 0 -2.188504 6.461704 3.609449 48 1 0 -1.281044 7.383839 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824955 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662369 4.225984 4.799451 0.000000 5 N 5.454526 3.842756 5.507798 2.825751 0.000000 6 N 5.983010 5.145346 6.084643 3.062228 1.348069 7 N 7.641296 5.263388 5.407596 4.435035 2.188806 8 N 2.555611 5.213265 7.461671 2.802788 4.380574 9 N 9.344182 12.639838 13.287767 9.062454 10.175910 10 C 7.256621 5.793923 5.982888 4.014416 2.081750 11 C 6.585799 3.959056 5.071982 3.760758 1.345452 12 C 4.073003 2.988925 5.801830 2.416362 1.449383 13 C 4.022393 2.863565 4.882690 1.405013 2.479047 14 C 2.842272 2.978032 5.883042 2.440264 3.839914 15 C 3.722952 3.832250 5.625983 2.926271 5.026780 16 C 1.734530 4.172439 7.185794 2.959170 4.270182 17 C 1.717148 6.250075 9.558297 5.018088 5.936975 18 C 2.539682 6.280578 8.835227 4.121774 5.351779 19 C 8.189205 11.526034 12.383233 8.033205 9.180734 20 C 3.984725 7.574055 9.560240 4.805099 6.063667 21 C 4.697109 8.643111 10.905221 6.122863 7.053108 22 C 6.072070 9.875614 11.720670 7.011815 7.963748 23 C 6.755770 10.156475 11.324573 6.812857 8.006245 24 C 6.293482 9.271652 10.038061 5.661814 7.151406 25 C 4.977495 7.949644 9.082822 4.524214 6.127962 26 C 5.240008 2.369646 3.620210 2.355026 2.963584 27 C 6.417383 3.621397 2.346264 2.649522 3.586767 28 C 7.575358 4.072701 1.343409 4.035244 4.585386 29 C 7.800286 3.615523 2.349150 4.945868 5.056251 30 C 6.866659 2.344419 3.607334 4.794237 4.632920 31 C 5.546895 1.353764 4.062536 3.678430 3.622227 32 H 8.060431 6.868050 6.608880 4.737082 3.123005 33 H 6.736530 3.340906 4.872419 4.247066 2.134493 34 H 4.172155 4.769329 5.748815 0.974185 3.198328 35 H 2.833381 2.248354 6.201316 3.358069 4.124230 36 H 2.453232 7.153012 10.636126 6.081890 6.862601 37 H 4.418214 8.633229 11.409571 6.617652 7.298846 38 H 6.771841 10.729810 12.762283 8.032203 8.812195 39 H 7.120620 9.730729 9.903522 5.851774 7.482111 40 H 4.918022 7.347223 8.086064 3.675621 5.629867 41 H 6.583251 4.511924 2.586328 2.261894 3.715151 42 H 8.832756 4.506222 2.588272 5.988721 6.018576 43 H 7.288736 2.556386 4.508352 5.760335 5.363463 44 H 4.097052 2.295556 6.134619 3.359190 2.079396 45 H 3.530480 3.835716 6.740339 2.707853 2.047268 46 H 4.207421 4.673356 5.547166 2.579952 5.133473 47 H 3.481006 4.402055 6.595018 3.917281 5.940508 48 H 4.618764 3.530201 4.882202 3.304277 5.218927 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473447 6.435989 0.000000 9 N 9.216454 11.328434 7.629033 0.000000 10 C 1.319504 1.359532 5.760573 10.020741 0.000000 11 C 2.201843 1.320244 5.657570 11.368129 2.088464 12 C 2.434379 3.602291 3.347283 10.005251 3.473905 13 C 3.282040 4.362167 2.970701 10.018713 4.255712 14 C 4.613883 5.856269 2.477866 10.049936 5.710592 15 C 5.707370 6.851374 3.165272 10.352106 6.720545 16 C 4.743018 6.424460 1.301486 8.885931 6.002176 17 C 6.090672 8.070373 2.308050 7.753285 7.407902 18 C 5.294605 7.395850 1.381209 6.860331 6.601807 19 C 8.289482 10.453580 6.488479 1.157837 9.175862 20 C 5.682169 7.908267 2.466498 5.386131 6.914810 21 C 6.598018 8.843847 3.731608 4.830843 7.795062 22 C 7.319638 9.573932 4.876953 3.508104 8.414729 23 C 7.231955 9.452663 5.082730 2.596119 8.233795 24 C 6.405828 8.581956 4.250851 3.508976 7.402557 25 C 5.575149 7.767264 2.869445 4.832544 6.698493 26 C 3.972920 4.258243 4.435565 11.375911 4.570058 27 C 4.316489 4.308029 5.219148 11.591252 4.643485 28 C 5.381786 4.839931 6.567654 12.920584 5.459645 29 C 6.074493 5.303187 7.225242 13.982829 6.140617 30 C 5.835825 5.258882 6.684635 13.812734 6.084553 31 C 4.852346 4.754633 5.348544 12.571423 5.347460 32 H 2.099455 2.151859 6.391979 9.754073 1.080675 33 H 3.230115 2.150397 6.132000 12.297836 3.149647 34 H 3.202231 4.960416 1.985902 8.184154 4.322206 35 H 5.108408 6.104108 3.321250 10.944204 6.143623 36 H 6.966835 8.969634 3.350733 7.705710 8.273146 37 H 6.967328 9.163624 4.068517 5.637039 8.189590 38 H 8.153217 10.391039 5.836381 3.486781 9.220571 39 H 6.658860 8.728212 4.893586 3.488469 7.534098 40 H 5.153686 7.237719 2.520660 5.648572 6.247317 41 H 4.113985 4.384592 4.988245 10.816174 4.448944 42 H 7.011290 6.010283 8.300434 14.993500 6.949050 43 H 6.632529 5.939040 7.431596 14.704137 6.858777 44 H 3.263234 3.972651 4.035483 10.906206 4.128663 45 H 2.518336 4.195765 2.731541 9.136623 3.753643 46 H 5.580331 6.866398 2.969352 9.614826 6.580063 47 H 6.621918 7.852575 3.465347 10.532019 7.697613 48 H 6.029967 6.830436 4.170204 11.310402 6.892925 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338085 1.550160 0.000000 14 C 4.755482 2.547808 1.560031 0.000000 15 C 5.826361 3.914167 2.550840 1.534582 0.000000 16 C 5.434280 2.956685 2.519004 1.506615 2.483367 17 C 7.215599 4.762402 4.811294 3.914166 4.678160 18 C 6.677819 4.354917 4.269537 3.669998 4.344968 19 C 10.407920 8.932828 8.938998 8.923503 9.256176 20 C 7.403234 5.333021 5.288324 4.936961 5.476366 21 C 8.391705 6.365204 6.524801 6.143523 6.766203 22 C 9.277758 7.445235 7.594933 7.343098 7.880547 23 C 9.278792 7.635911 7.630121 7.537700 7.919511 24 C 8.396270 6.804096 6.609826 6.600688 6.860295 25 C 7.412645 5.606987 5.352732 5.237725 5.549580 26 C 3.204923 2.506325 1.524001 2.531157 3.007162 27 C 3.587864 3.567802 2.536758 3.624014 3.676457 28 C 4.217597 4.697858 3.806899 4.769331 4.685520 29 C 4.521864 5.053482 4.347884 5.121483 5.139306 30 C 4.218847 4.367510 3.843107 4.414575 4.681722 31 C 3.563525 3.090529 2.553901 3.112150 3.644772 32 H 3.131929 4.459647 5.181406 6.616783 7.566023 33 H 1.081521 2.857829 3.534910 4.811601 5.839061 34 H 4.335979 2.641028 1.931135 2.514723 3.078164 35 H 4.880570 2.763637 2.165414 1.093049 2.160092 36 H 8.138681 5.719232 5.869312 4.950119 5.679220 37 H 8.627162 6.511569 6.807003 6.303946 7.043414 38 H 10.116494 8.304693 8.554881 8.274606 8.861845 39 H 8.651042 7.269135 6.959500 7.081236 7.203081 40 H 6.859493 5.126881 4.641027 4.613310 4.772090 41 H 3.896912 3.818953 2.739077 3.875389 3.820024 42 H 5.345479 6.098428 5.430803 6.173394 6.108639 43 H 4.874321 5.044107 4.688131 5.085064 5.398940 44 H 2.738719 1.091277 2.188682 2.812187 4.235758 45 H 3.312564 1.091479 2.178693 2.764591 4.187956 46 H 5.997315 4.197189 2.769119 2.164536 1.091941 47 H 6.785946 4.711035 3.502246 2.169953 1.092061 48 H 5.787814 4.239952 2.811521 2.173062 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715907 3.024654 2.501996 3.721348 1.400941 22 C 5.973039 4.402545 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539752 4.939029 3.765012 2.455297 2.420997 25 C 4.155522 3.758539 2.487135 3.722536 1.400320 26 C 3.861075 6.236518 5.759897 10.323081 6.779288 27 C 4.887447 7.253954 6.587901 10.602175 7.421279 28 C 6.137513 8.538917 7.937886 11.949968 8.802703 29 C 6.574837 8.974076 8.561757 12.972722 9.575971 30 C 5.854055 8.178050 7.946989 12.753242 9.093314 31 C 4.505951 6.812625 6.585390 11.492655 7.752478 32 H 6.796844 8.031575 7.134235 9.002495 7.240015 33 H 5.689136 7.595900 7.198512 11.306361 8.075360 34 H 2.495769 4.251783 3.235781 7.130287 3.835127 35 H 2.120691 4.258422 4.328404 9.804138 5.703485 36 H 3.489000 1.079841 2.209634 6.601185 2.936187 37 H 4.817959 2.735493 2.724586 4.588733 2.160622 38 H 6.862039 5.069073 4.649683 2.673028 3.405686 39 H 6.185240 5.879287 4.636429 2.673536 3.405708 40 H 3.775730 4.026664 2.685350 4.598118 2.150418 41 H 4.926017 7.182857 6.340646 9.870772 6.988769 42 H 7.640071 10.040847 9.639955 13.998126 10.649518 43 H 6.487418 8.717752 8.630194 13.626610 9.850525 44 H 3.344526 5.071077 4.942008 9.817057 6.063116 45 H 2.570078 3.922029 3.503990 8.052620 4.427756 46 H 2.756710 4.791880 4.175175 8.555599 5.069967 47 H 2.695446 4.495045 4.396469 9.427613 5.581920 48 H 3.437630 5.711884 5.399777 10.230764 6.521888 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407522 1.386993 0.000000 26 C 8.039239 9.088195 9.051446 7.958944 6.743620 27 C 8.741836 9.660642 9.427689 8.221757 7.128783 28 C 10.123711 11.046631 10.796274 9.572143 8.499469 29 C 10.855924 11.877891 11.756406 10.590710 9.437966 30 C 10.305124 11.424332 11.464042 10.394496 9.156320 31 C 8.941846 10.082083 10.177195 9.156424 7.889089 32 H 8.037819 8.492119 8.202476 7.416621 6.901081 33 H 9.087062 10.060613 10.124606 9.229649 8.163985 34 H 5.159258 6.045098 5.876348 4.760311 3.578675 35 H 6.797737 8.069426 8.394879 7.546085 6.169962 36 H 2.925093 4.245394 5.260853 5.279018 4.282762 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145562 1.083807 41 H 8.330671 9.134839 8.768161 7.507131 6.515361 42 H 11.935312 12.947733 12.800239 11.615232 10.482635 43 H 11.012005 12.183251 12.308784 11.288491 10.018336 44 H 7.008909 8.169677 8.489838 7.733295 6.498618 45 H 5.362405 6.454159 6.740752 6.028640 4.845967 46 H 6.426889 7.412552 7.281921 6.126504 4.895028 47 H 6.781626 7.935112 8.076591 7.110873 5.798622 48 H 7.826547 8.927463 8.917176 7.806456 6.524509 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538748 5.469466 6.254149 7.026220 7.080621 33 H 3.040280 3.527292 3.895319 3.877577 3.430232 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742172 4.021551 4.969119 5.020728 4.064971 36 H 7.287510 8.327880 9.606338 10.008017 9.165476 37 H 8.326370 9.167651 10.531397 11.147382 10.472896 38 H 10.061800 10.679215 12.065356 12.865134 12.364954 39 H 8.196498 8.277269 9.579784 10.692885 10.636839 40 H 5.934709 6.204145 7.555404 8.545966 8.357424 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166069 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914035 4.965441 4.031949 45 H 3.457133 4.471220 5.688208 6.113000 5.416577 46 H 3.348293 3.695863 4.802821 5.519189 5.292210 47 H 4.008169 4.731927 5.658277 5.991895 5.437163 48 H 2.668167 3.178414 3.940009 4.283152 3.913535 31 32 33 34 35 31 C 0.000000 32 H 6.384105 0.000000 33 H 2.974553 4.164679 0.000000 34 H 4.434889 4.950627 4.913450 0.000000 35 H 2.795589 7.125439 4.725418 3.519431 0.000000 36 H 7.804245 8.852269 8.521335 5.292204 5.201296 37 H 9.091258 8.502347 9.252704 5.687975 6.804467 38 H 11.009210 9.259669 10.901056 7.068888 8.938563 39 H 9.471193 7.452930 9.514837 5.040375 8.089243 40 H 7.146334 6.509049 7.576626 2.788378 5.628615 41 H 3.371775 5.127260 4.112901 3.184806 4.515873 42 H 3.388295 7.785647 4.639539 6.936892 6.027639 43 H 2.134419 7.874686 3.947425 6.557148 4.532975 44 H 2.797413 5.164551 2.698676 3.628769 2.582701 45 H 4.098319 4.601376 3.800503 2.523082 3.094044 46 H 4.289839 7.314888 6.172625 2.630096 3.062832 47 H 4.443124 8.542950 6.760343 3.901381 2.515370 48 H 3.113515 7.776554 5.645954 3.729989 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305767 0.000000 38 H 4.709730 2.464665 0.000000 39 H 6.293369 4.959749 4.301510 0.000000 40 H 4.752422 4.297733 4.959515 2.479670 0.000000 41 H 8.259627 8.869233 10.176417 7.457879 5.543187 42 H 11.070226 12.230478 13.939273 11.678511 9.571343 43 H 9.653184 11.093954 13.090570 11.585181 9.263853 44 H 5.957451 7.007555 8.972041 8.262108 6.071181 45 H 4.828134 5.471213 7.275427 6.601023 4.537812 46 H 5.804955 6.862509 8.439989 6.354638 4.009950 47 H 5.388657 6.970229 8.868799 7.527530 5.132567 48 H 6.710746 8.106140 9.919332 8.072192 5.681480 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962652 4.503879 0.000000 45 H 4.552239 7.168347 6.065375 1.778310 0.000000 46 H 3.524340 6.482496 6.128989 4.755616 4.375888 47 H 4.897005 6.912711 6.021870 4.917777 4.847734 48 H 3.518084 5.186001 4.624907 4.443380 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360636 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116154014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000003 0.000024 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3429 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000003308 -0.000001336 2 9 -0.000001046 -0.000001344 -0.000000230 3 9 0.000001199 0.000003282 0.000001081 4 8 0.000000624 0.000000913 0.000000452 5 7 -0.000002742 0.000001036 0.000001142 6 7 -0.000002088 0.000001595 0.000001708 7 7 -0.000003271 0.000002347 0.000002234 8 7 0.000000590 -0.000000914 -0.000000900 9 7 0.000001197 0.000001191 0.000000085 10 6 -0.000002628 0.000002439 0.000001593 11 6 -0.000002760 0.000000978 0.000001181 12 6 -0.000001085 -0.000000187 0.000000183 13 6 -0.000000417 -0.000000287 0.000000209 14 6 0.000001076 -0.000000743 -0.000000629 15 6 0.000001713 -0.000000903 -0.000001009 16 6 0.000000557 -0.000001968 -0.000000694 17 6 0.000000042 -0.000002973 -0.000001161 18 6 0.000000387 -0.000001606 -0.000000898 19 6 0.000001013 0.000000822 -0.000000089 20 6 0.000000504 -0.000001021 -0.000000730 21 6 0.000000145 -0.000001715 -0.000000590 22 6 0.000000055 -0.000001038 -0.000000651 23 6 0.000001162 -0.000000051 -0.000000101 24 6 0.000001218 0.000000886 -0.000000259 25 6 0.000001517 0.000000002 -0.000000372 26 6 0.000000191 0.000000509 -0.000000090 27 6 0.000000597 0.000001568 0.000000756 28 6 0.000000630 0.000002183 0.000000484 29 6 0.000000369 0.000001422 0.000000469 30 6 -0.000000394 0.000000159 0.000000419 31 6 -0.000000456 -0.000000249 -0.000000246 32 1 -0.000003059 0.000003157 0.000002399 33 1 -0.000002667 0.000001089 0.000001250 34 1 0.000000475 0.000000629 -0.000000014 35 1 0.000000204 -0.000001814 -0.000000896 36 1 -0.000000115 -0.000003669 -0.000001563 37 1 -0.000000451 -0.000002616 -0.000000962 38 1 -0.000000157 -0.000001567 -0.000000621 39 1 0.000001990 0.000001647 0.000000098 40 1 0.000001701 0.000000600 -0.000000251 41 1 0.000000937 0.000002332 0.000000695 42 1 0.000000283 0.000001769 0.000000704 43 1 -0.000000832 -0.000000388 0.000000093 44 1 -0.000002093 -0.000000991 0.000000217 45 1 -0.000001682 -0.000000699 0.000000200 46 1 0.000002629 -0.000000137 -0.000000806 47 1 0.000002639 -0.000001714 -0.000001542 48 1 0.000002230 -0.000000654 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001389 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 0.000000098 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= 6.37D-11 DEPred=-5.99D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00259 0.00289 0.00331 0.00681 Eigenvalues --- 0.00834 0.00988 0.01272 0.01379 0.01634 Eigenvalues --- 0.01728 0.01807 0.01890 0.02088 0.02101 Eigenvalues --- 0.02150 0.02159 0.02191 0.02195 0.02203 Eigenvalues --- 0.02209 0.02213 0.02225 0.02233 0.02240 Eigenvalues --- 0.02246 0.02267 0.02270 0.02287 0.02412 Eigenvalues --- 0.02489 0.02521 0.02896 0.03712 0.04525 Eigenvalues --- 0.04820 0.05103 0.05314 0.05464 0.05559 Eigenvalues --- 0.05663 0.05957 0.06671 0.06830 0.07191 Eigenvalues --- 0.07631 0.08441 0.08605 0.09494 0.12720 Eigenvalues --- 0.15082 0.15492 0.15876 0.15947 0.15984 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16014 0.16060 0.16208 0.16995 0.17346 Eigenvalues --- 0.18919 0.19888 0.20916 0.21926 0.22035 Eigenvalues --- 0.22576 0.22924 0.23257 0.23597 0.23901 Eigenvalues --- 0.24477 0.24653 0.24761 0.24883 0.25006 Eigenvalues --- 0.25054 0.25111 0.25698 0.25954 0.26518 Eigenvalues --- 0.28139 0.29372 0.29668 0.30549 0.31272 Eigenvalues --- 0.33175 0.34088 0.34332 0.34558 0.34597 Eigenvalues --- 0.34710 0.34863 0.34967 0.35347 0.35444 Eigenvalues --- 0.35494 0.35541 0.35546 0.35579 0.35591 Eigenvalues --- 0.35673 0.35796 0.36076 0.36307 0.37420 Eigenvalues --- 0.38835 0.39320 0.40062 0.42306 0.42546 Eigenvalues --- 0.43105 0.43720 0.45823 0.46115 0.46464 Eigenvalues --- 0.46800 0.46956 0.47336 0.47544 0.47749 Eigenvalues --- 0.48059 0.49425 0.50424 0.51216 0.52384 Eigenvalues --- 0.52986 0.53612 0.54148 0.56272 0.60192 Eigenvalues --- 0.65048 0.68177 1.30289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.54044189D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61197 0.38803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 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0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 -0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07976 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12111 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 0.00723 0.00000 0.00000 -0.00000 0.00000 0.00723 D4 -3.11211 0.00000 -0.00000 0.00000 -0.00000 -3.11211 D5 1.22661 0.00000 -0.00000 0.00001 0.00000 1.22661 D6 -0.89398 -0.00000 -0.00000 0.00001 0.00000 -0.89398 D7 -2.99175 0.00000 -0.00000 0.00001 0.00000 -2.99175 D8 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08405 -0.00000 -0.00000 -0.00001 -0.00001 3.08405 D10 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07849 0.00000 0.00000 0.00001 0.00001 -3.07848 D13 0.07124 0.00000 0.00001 0.00001 0.00001 0.07125 D14 -1.57553 -0.00000 -0.00000 -0.00000 -0.00000 -1.57553 D15 2.56948 0.00000 -0.00000 -0.00000 -0.00000 2.56948 D16 0.51650 -0.00000 -0.00000 -0.00000 -0.00000 0.51650 D17 1.48814 -0.00000 -0.00001 -0.00001 -0.00002 1.48812 D18 -0.65004 -0.00000 -0.00001 -0.00001 -0.00002 -0.65006 D19 -2.70302 -0.00000 -0.00001 -0.00001 -0.00002 -2.70303 D20 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D23 -3.13602 0.00000 -0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 -0.00000 -0.00000 -0.00000 3.13846 D26 -0.00659 0.00000 -0.00000 0.00000 -0.00000 -0.00659 D27 -3.12778 0.00000 0.00000 -0.00000 0.00000 -3.12777 D28 0.01251 -0.00000 0.00000 -0.00000 0.00000 0.01251 D29 3.14096 -0.00000 0.00000 -0.00000 0.00000 3.14096 D30 0.94357 0.00000 -0.00000 -0.00000 -0.00000 0.94356 D31 3.07108 0.00000 -0.00000 -0.00000 -0.00000 3.07108 D32 -1.09655 -0.00000 -0.00000 -0.00000 -0.00000 -1.09656 D33 3.06496 0.00000 -0.00000 0.00000 -0.00000 3.06496 D34 -1.09071 0.00000 -0.00000 0.00000 -0.00000 -1.09071 D35 1.02484 -0.00000 -0.00000 -0.00000 -0.00000 1.02484 D36 -1.11304 -0.00000 -0.00000 -0.00000 -0.00000 -1.11305 D37 1.01447 -0.00000 -0.00000 -0.00000 -0.00000 1.01447 D38 3.13002 -0.00000 -0.00000 -0.00000 -0.00000 3.13002 D39 -1.00747 0.00000 -0.00000 -0.00000 -0.00001 -1.00748 D40 1.11563 -0.00000 -0.00000 -0.00000 -0.00001 1.11562 D41 -3.10290 0.00000 -0.00000 -0.00000 -0.00001 -3.10290 D42 -3.12396 -0.00000 -0.00000 -0.00000 -0.00001 -3.12397 D43 -1.00086 -0.00000 -0.00000 -0.00000 -0.00001 -1.00087 D44 1.06380 0.00000 -0.00000 -0.00000 -0.00001 1.06379 D45 1.05502 0.00000 -0.00000 -0.00000 -0.00001 1.05501 D46 -3.10507 -0.00000 -0.00000 -0.00000 -0.00001 -3.10508 D47 -1.04041 0.00000 -0.00000 -0.00000 -0.00001 -1.04041 D48 -0.02231 -0.00000 0.00000 0.00000 0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 0.00000 0.00000 -3.13152 D50 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 D51 -1.06239 -0.00000 0.00000 0.00000 0.00000 -1.06239 D52 -2.12405 0.00000 0.00000 -0.00000 0.00000 -2.12405 D53 1.04993 0.00000 0.00000 -0.00000 -0.00000 1.04993 D54 1.01264 0.00000 -0.00000 -0.00000 -0.00001 1.01263 D55 3.10677 0.00000 -0.00000 -0.00000 -0.00001 3.10676 D56 -1.08253 0.00000 -0.00000 -0.00000 -0.00001 -1.08254 D57 -1.12022 -0.00000 -0.00001 -0.00000 -0.00001 -1.12023 D58 0.97391 -0.00000 -0.00001 -0.00001 -0.00001 0.97390 D59 3.06780 -0.00000 -0.00001 -0.00000 -0.00001 3.06779 D60 3.09433 -0.00000 -0.00000 -0.00000 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D79 -0.01162 -0.00000 -0.00000 -0.00000 -0.00000 -0.01162 D80 3.11128 0.00000 0.00000 -0.00000 0.00000 3.11128 D81 -3.13208 -0.00000 -0.00000 0.00000 0.00000 -3.13208 D82 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D83 0.00820 -0.00000 -0.00000 0.00000 -0.00000 0.00820 D84 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11613 -0.00000 -0.00000 -0.00000 -0.00000 -3.11613 D88 0.01612 -0.00000 -0.00000 -0.00000 -0.00000 0.01612 D89 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D91 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D92 -3.13111 -0.00000 -0.00000 0.00000 -0.00000 -3.13111 D93 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D96 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.409418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.944613 6.662041 2 9 0 -2.015809 10.801271 2.890771 3 9 0 2.345751 9.537589 -0.061188 4 8 0 1.107314 8.410632 4.436698 5 7 0 1.135638 11.166845 5.059073 6 7 0 2.180001 10.896490 5.867470 7 7 0 2.709438 12.546118 4.417487 8 7 0 -0.482219 7.355781 6.490053 9 7 0 3.711447 4.228836 12.043208 10 6 0 3.096580 11.747761 5.447572 11 6 0 1.470225 12.146300 4.199446 12 6 0 -0.086479 10.391514 5.136535 13 6 0 -0.045266 9.172130 4.180292 14 6 0 -1.329629 8.305961 4.364288 15 6 0 -1.301511 7.077254 3.445359 16 6 0 -1.462136 7.859044 5.796978 17 6 0 -2.194848 7.254614 8.033997 18 6 0 -0.875711 7.013210 7.768938 19 6 0 2.937647 4.701829 11.323418 20 6 0 0.107757 6.425897 8.697055 21 6 0 -0.142591 6.375393 10.074520 22 6 0 0.779808 5.808022 10.939369 23 6 0 1.975769 5.288797 10.429598 24 6 0 2.242245 5.341724 9.057268 25 6 0 1.310301 5.908175 8.200318 26 6 0 0.058550 9.665424 2.742076 27 6 0 1.172726 9.356793 1.962740 28 6 0 1.261838 9.847927 0.669271 29 6 0 0.281023 10.645963 0.102859 30 6 0 -0.835391 10.960052 0.871438 31 6 0 -0.924254 10.467946 2.162705 32 1 0 4.075231 11.799013 5.903066 33 1 0 0.787053 12.529992 3.453962 34 1 0 0.981008 7.981517 5.302112 35 1 0 -2.195639 8.925343 4.117003 36 1 0 -2.751471 7.049422 8.936285 37 1 0 -1.056433 6.797213 10.478930 38 1 0 0.584978 5.772013 12.005135 39 1 0 3.171321 4.938373 8.670638 40 1 0 1.505920 5.946867 7.135014 41 1 0 1.964470 8.741315 2.369793 42 1 0 0.393646 11.009112 -0.911514 43 1 0 -1.635854 11.580343 0.485821 44 1 0 -0.933757 11.037838 4.901436 45 1 0 -0.172727 10.050777 6.169872 46 1 0 -0.412622 6.478398 3.654129 47 1 0 -2.188516 6.461715 3.609459 48 1 0 -1.281069 7.383852 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824973 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662372 4.225984 4.799451 0.000000 5 N 5.454545 3.842759 5.507806 2.825750 0.000000 6 N 5.983023 5.145350 6.084658 3.062231 1.348069 7 N 7.641317 5.263393 5.407592 4.435021 2.188806 8 N 2.555611 5.213266 7.461666 2.802783 4.380568 9 N 9.344182 12.639837 13.287753 9.062446 10.175898 10 C 7.256636 5.793927 5.982896 4.014409 2.081751 11 C 6.585822 3.959061 5.071974 3.760746 1.345452 12 C 4.073024 2.988925 5.801832 2.416362 1.449382 13 C 4.022402 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722940 3.832244 5.625979 2.926275 5.026780 16 C 1.734530 4.172444 7.185793 2.959169 4.270185 17 C 1.717148 6.250089 9.558297 5.018089 5.936991 18 C 2.539682 6.280585 8.835224 4.121772 5.351783 19 C 8.189204 11.526034 12.383221 8.033197 9.180723 20 C 3.984724 7.574058 9.560233 4.805094 6.063665 21 C 4.697108 8.643124 10.905224 6.122867 7.053126 22 C 6.072069 9.875624 11.720670 7.011817 7.963761 23 C 6.755770 10.156475 11.324562 6.812850 8.006235 24 C 6.293482 9.271643 10.038039 5.661796 7.151375 25 C 4.977496 7.949635 9.082802 4.524194 6.127931 26 C 5.240017 2.369647 3.620210 2.355026 2.963589 27 C 6.417388 3.621397 2.346265 2.649522 3.586774 28 C 7.575363 4.072701 1.343409 4.035244 4.585393 29 C 7.800294 3.615524 2.349150 4.945869 5.056258 30 C 6.866670 2.344419 3.607334 4.794238 4.632926 31 C 5.546908 1.353764 4.062536 3.678431 3.622233 32 H 8.060444 6.868054 6.608893 4.737076 3.123005 33 H 6.736559 3.340912 4.872402 4.247053 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198327 35 H 2.833384 2.248354 6.201318 3.358069 4.124226 36 H 2.453232 7.153029 10.636126 6.081891 6.862621 37 H 4.418212 8.633252 11.409583 6.617665 7.298883 38 H 6.771839 10.729826 12.762290 8.032209 8.812219 39 H 7.120620 9.730712 9.903491 5.851748 7.482063 40 H 4.918024 7.347205 8.086032 3.675586 5.629814 41 H 6.583253 4.511924 2.586329 2.261894 3.715156 42 H 8.832764 4.506222 2.588271 5.988722 6.018583 43 H 7.288748 2.556385 4.508353 5.760336 5.363468 44 H 4.097080 2.295555 6.134619 3.359190 2.079396 45 H 3.530498 3.835714 6.740342 2.707854 2.047267 46 H 4.207413 4.673345 5.547148 2.579951 5.133470 47 H 3.480984 4.402055 6.595015 3.917282 5.940508 48 H 4.618752 3.530190 4.882204 3.304289 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473438 6.435977 0.000000 9 N 9.216435 11.328407 7.629033 0.000000 10 C 1.319505 1.359532 5.760561 10.020714 0.000000 11 C 2.201843 1.320244 5.657561 11.368110 2.088464 12 C 2.434379 3.602291 3.347282 10.005247 3.473905 13 C 3.282042 4.362161 2.970699 10.018707 4.255710 14 C 4.613881 5.856263 2.477867 10.049936 5.710588 15 C 5.707373 6.851366 3.165277 10.352113 6.720543 16 C 4.743017 6.424459 1.301486 8.885931 6.002174 17 C 6.090682 8.070389 2.308051 7.753284 7.407913 18 C 5.294604 7.395849 1.381209 6.860331 6.601804 19 C 8.289464 10.453555 6.488478 1.157837 9.175837 20 C 5.682161 7.908258 2.466498 5.386131 6.914798 21 C 6.598032 8.843864 3.731610 4.830843 7.795076 22 C 7.319646 9.573941 4.876954 3.508105 8.414735 23 C 7.231940 9.452643 5.082730 2.596118 8.233773 24 C 6.405787 8.581906 4.250849 3.508976 7.402506 25 C 5.575110 7.767218 2.869442 4.832544 6.698445 26 C 3.972929 4.258239 4.435563 11.375904 4.570061 27 C 4.316502 4.308023 5.219144 11.591242 4.643490 28 C 5.381800 4.839928 6.567650 12.920573 5.459653 29 C 6.074506 5.303188 7.225240 13.982820 6.140625 30 C 5.835834 5.258886 6.684634 13.812727 6.084561 31 C 4.852354 4.754636 5.348543 12.571418 5.347466 32 H 2.099454 2.151859 6.391965 9.754038 1.080675 33 H 3.230116 2.150396 6.131995 12.297821 3.149647 34 H 3.202231 4.960405 1.985896 8.184148 4.322198 35 H 5.108403 6.104104 3.321250 10.944202 6.143618 36 H 6.966849 8.969656 3.350733 7.705711 8.273162 37 H 6.967362 9.163666 4.068520 5.637039 8.189627 38 H 8.153239 10.391064 5.836382 3.486782 9.220593 39 H 6.658800 8.728138 4.893583 3.488468 7.534023 40 H 5.153623 7.237646 2.520656 5.648571 6.247242 41 H 4.113998 4.384582 4.988240 10.816162 4.448946 42 H 7.011303 6.010286 8.300431 14.993491 6.949060 43 H 6.632537 5.939047 7.431595 14.704132 6.858785 44 H 3.263233 3.972654 4.035485 10.906206 4.128664 45 H 2.518335 4.195766 2.731539 9.136623 3.753644 46 H 5.580332 6.866382 2.969361 9.614839 6.580055 47 H 6.621917 7.852568 3.465347 10.532020 7.697609 48 H 6.029977 6.830433 4.170210 11.310412 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755477 2.547806 1.560030 0.000000 15 C 5.826353 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956690 2.519005 1.506616 2.483366 17 C 7.215618 4.762421 4.811301 3.914167 4.678153 18 C 6.677822 4.354925 4.269538 3.669998 4.344968 19 C 10.407904 8.932825 8.938994 8.923502 9.256183 20 C 7.403230 5.333024 5.288323 4.936961 5.476369 21 C 8.391725 6.365224 6.524809 6.143525 6.766202 22 C 9.277770 7.445249 7.594939 7.343100 7.880548 23 C 9.278778 7.635909 7.630117 7.537700 7.919517 24 C 8.396232 6.804078 6.609812 6.600685 6.860306 25 C 7.412609 5.606968 5.352717 5.237723 5.549590 26 C 3.204918 2.506327 1.524001 2.531157 3.007157 27 C 3.587856 3.567804 2.536758 3.624012 3.676453 28 C 4.217591 4.697860 3.806900 4.769331 4.685515 29 C 4.521862 5.053484 4.347885 5.121483 5.139299 30 C 4.218849 4.367511 3.843107 4.414575 4.681714 31 C 3.563526 3.090530 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181404 6.616778 7.566021 33 H 1.081521 2.857831 3.534904 4.811598 5.839051 34 H 4.335970 2.641029 1.931135 2.514721 3.078168 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138706 5.719254 5.869320 4.950119 5.679211 37 H 8.627204 6.511604 6.807020 6.303951 7.043409 38 H 10.116520 8.304716 8.554892 8.274609 8.861843 39 H 8.650983 7.269105 6.959478 7.081232 7.203095 40 H 6.859432 5.126845 4.641000 4.613305 4.772106 41 H 3.896901 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098430 5.430804 6.173394 6.108633 43 H 4.874325 5.044107 4.688132 5.085063 5.398931 44 H 2.738724 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187955 46 H 5.997299 4.197186 2.769113 2.164535 1.091942 47 H 6.785940 4.711034 3.502245 2.169954 1.092060 48 H 5.787809 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024652 2.501996 3.721347 1.400941 22 C 5.973039 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539750 4.939031 3.765012 2.455297 2.420997 25 C 4.155520 3.758541 2.487136 3.722536 1.400320 26 C 3.861077 6.236525 5.759898 10.323076 6.779286 27 C 4.887446 7.253956 6.587899 10.602166 7.421274 28 C 6.137513 8.538919 7.937884 11.949958 8.802699 29 C 6.574839 8.974082 8.561758 12.972714 9.575969 30 C 5.854058 8.178059 7.946992 12.753236 9.093314 31 C 4.505954 6.812634 6.585394 11.492652 7.752479 32 H 6.796840 8.031582 7.134229 9.002462 7.240000 33 H 5.689141 7.595925 7.198520 11.306348 8.075360 34 H 2.495765 4.251781 3.235777 7.130280 3.835121 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817962 2.735488 2.724586 4.588733 2.160623 38 H 6.862040 5.069070 4.649683 2.673029 3.405686 39 H 6.185238 5.879290 4.636429 2.673536 3.405708 40 H 3.775728 4.026668 2.685352 4.598118 2.150419 41 H 4.926015 7.182856 6.340642 9.870761 6.988761 42 H 7.640073 10.040853 9.639956 13.998118 10.649515 43 H 6.487421 8.717762 8.630198 13.626605 9.850526 44 H 3.344534 5.071102 4.942020 9.817058 6.063123 45 H 2.570081 3.922048 3.503999 8.052621 4.427762 46 H 2.756712 4.791877 4.175180 8.555611 5.069975 47 H 2.695440 4.495028 4.396461 9.427614 5.581916 48 H 3.437629 5.711877 5.399778 10.230774 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039247 9.088200 9.051441 7.958929 6.743605 27 C 8.741841 9.660644 9.427681 8.221738 7.128764 28 C 10.123716 11.046633 10.796266 9.572124 8.499451 29 C 10.855931 11.877896 11.756400 10.590693 9.437950 30 C 10.305134 11.424339 11.464038 10.394482 9.156306 31 C 8.941857 10.082091 10.177193 9.156411 7.889076 32 H 8.037830 8.492122 8.202448 7.416563 6.901027 33 H 9.087085 10.060629 10.124596 9.229616 8.163954 34 H 5.159262 6.045099 5.876342 4.760295 3.578656 35 H 6.797739 8.069427 8.394877 7.546082 6.169958 36 H 2.925090 4.245392 5.260854 5.279022 4.282767 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330673 9.134839 8.768151 7.507110 6.515339 42 H 11.935319 12.947737 12.800232 11.615214 10.482619 43 H 11.012016 12.183259 12.308781 11.288478 10.018323 44 H 7.008932 8.169695 8.489840 7.733281 6.498605 45 H 5.362427 6.454177 6.740753 6.028625 4.845950 46 H 6.426892 7.412558 7.281933 6.126521 4.895044 47 H 6.781614 7.935103 8.076591 7.110883 5.798631 48 H 7.826548 8.927466 8.917185 7.806469 6.524521 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538752 5.469473 6.254160 7.026232 7.080631 33 H 3.040271 3.527277 3.895304 3.877567 3.430229 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742173 4.021553 4.969121 5.020731 4.064973 36 H 7.287518 8.327882 9.606342 10.008024 9.165486 37 H 8.326387 9.167665 10.531412 11.147399 10.472916 38 H 10.061811 10.679223 12.065365 12.865145 12.364966 39 H 8.196474 8.277241 9.579756 10.692859 10.636817 40 H 5.934682 6.204114 7.555374 8.545939 8.357400 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914035 4.965440 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348280 3.695847 4.802804 5.519172 5.292194 47 H 4.008168 4.731925 5.658275 5.991894 5.437162 48 H 2.668166 3.178417 3.940009 4.283147 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384112 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434889 4.950620 4.913441 0.000000 35 H 2.795590 7.125434 4.725418 3.519429 0.000000 36 H 7.804257 8.852282 8.521366 5.292203 5.201299 37 H 9.091279 8.502382 9.252749 5.687985 6.804471 38 H 11.009223 9.259689 10.901086 7.068894 8.938565 39 H 9.471172 7.452844 9.514784 5.040352 8.089238 40 H 7.146311 6.508968 7.576572 2.788343 5.628609 41 H 3.371775 5.127265 4.112883 3.184806 4.515873 42 H 3.388295 7.785660 4.639529 6.936893 6.027642 43 H 2.134419 7.874696 3.947426 6.557148 4.532976 44 H 2.797412 5.164553 2.698684 3.628769 2.582695 45 H 4.098319 4.601376 3.800507 2.523084 3.094034 46 H 4.289825 7.314881 6.172607 2.630099 3.062831 47 H 4.443123 8.542945 6.760339 3.901379 2.515375 48 H 3.113506 7.776561 5.645945 3.729999 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305757 0.000000 38 H 4.709725 2.464664 0.000000 39 H 6.293374 4.959749 4.301510 0.000000 40 H 4.752430 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869244 10.176422 7.457849 5.543152 42 H 11.070233 12.230496 13.939284 11.678484 9.571316 43 H 9.653196 11.093975 13.090584 11.585160 9.263831 44 H 5.957479 7.007594 8.972068 8.262083 6.071151 45 H 4.828156 5.471251 7.275454 6.600997 4.537779 46 H 5.804951 6.862509 8.439993 6.354659 4.009973 47 H 5.388636 6.970208 8.868785 7.527547 5.132589 48 H 6.710736 8.106138 9.919334 8.072209 5.681497 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962651 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524327 6.482479 6.128974 4.755612 4.375889 47 H 4.897003 6.912711 6.021869 4.917776 4.847730 48 H 3.518092 5.185996 4.624896 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116941891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000006 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2565 462. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3129 1476. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000003230 -0.000001437 2 9 -0.000001002 -0.000001385 -0.000000317 3 9 0.000001268 0.000003271 0.000001030 4 8 0.000000473 0.000000978 0.000000269 5 7 -0.000002084 0.000000888 0.000000955 6 7 -0.000002239 0.000001497 0.000001343 7 7 -0.000003227 0.000002437 0.000001909 8 7 0.000000629 -0.000001003 -0.000000765 9 7 0.000001226 0.000001200 0.000000141 10 6 -0.000002866 0.000002366 0.000002073 11 6 -0.000002748 0.000001345 0.000001427 12 6 -0.000001592 -0.000000296 0.000000353 13 6 -0.000000054 0.000000054 -0.000000073 14 6 0.000000582 -0.000001213 -0.000000668 15 6 0.000002066 -0.000000909 -0.000001055 16 6 0.000000406 -0.000001635 -0.000000922 17 6 0.000000124 -0.000002903 -0.000001352 18 6 0.000000370 -0.000001731 -0.000000695 19 6 0.000001192 0.000000661 0.000000059 20 6 0.000000640 -0.000001082 -0.000000691 21 6 0.000000132 -0.000001684 -0.000000732 22 6 0.000000222 -0.000001062 -0.000000549 23 6 0.000000861 0.000000149 -0.000000326 24 6 0.000001434 0.000000696 -0.000000138 25 6 0.000001238 0.000000126 -0.000000314 26 6 0.000000074 0.000000500 0.000000149 27 6 0.000000509 0.000001728 0.000000626 28 6 0.000000730 0.000002066 0.000000789 29 6 0.000000209 0.000001414 0.000000506 30 6 -0.000000441 0.000000228 0.000000242 31 6 -0.000000350 -0.000000301 0.000000134 32 1 -0.000003040 0.000003196 0.000002341 33 1 -0.000002720 0.000000916 0.000001302 34 1 0.000000556 0.000000604 0.000000114 35 1 0.000000180 -0.000001883 -0.000000854 36 1 -0.000000049 -0.000003649 -0.000001592 37 1 -0.000000421 -0.000002580 -0.000001005 38 1 -0.000000097 -0.000001546 -0.000000650 39 1 0.000001917 0.000001625 0.000000130 40 1 0.000001632 0.000000573 -0.000000254 41 1 0.000001004 0.000002286 0.000000669 42 1 0.000000273 0.000001786 0.000000668 43 1 -0.000000777 -0.000000389 0.000000043 44 1 -0.000001979 -0.000000981 0.000000208 45 1 -0.000001606 -0.000000630 0.000000202 46 1 0.000002492 -0.000000167 -0.000000846 47 1 0.000002543 -0.000001727 -0.000001538 48 1 0.000002190 -0.000000604 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001380 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 0.000000032 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= -5.05D-11 DEPred=-3.41D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 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 --- 0.00146 0.00279 0.00326 0.00397 0.00681 Eigenvalues --- 0.00824 0.00990 0.01296 0.01307 0.01641 Eigenvalues --- 0.01730 0.01806 0.01895 0.02093 0.02102 Eigenvalues --- 0.02151 0.02159 0.02192 0.02194 0.02202 Eigenvalues --- 0.02210 0.02213 0.02223 0.02233 0.02242 Eigenvalues --- 0.02245 0.02265 0.02270 0.02290 0.02421 Eigenvalues --- 0.02489 0.02519 0.02890 0.03659 0.04524 Eigenvalues --- 0.04790 0.05121 0.05251 0.05446 0.05573 Eigenvalues --- 0.05662 0.05929 0.06691 0.06844 0.07145 Eigenvalues --- 0.07617 0.08466 0.08589 0.09466 0.12652 Eigenvalues --- 0.15340 0.15542 0.15839 0.15950 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16015 0.16056 0.16176 0.17174 0.17295 Eigenvalues --- 0.18989 0.19419 0.20924 0.22027 0.22086 Eigenvalues --- 0.22885 0.22911 0.23155 0.23588 0.23978 Eigenvalues --- 0.24496 0.24674 0.24831 0.24915 0.25004 Eigenvalues --- 0.25041 0.25162 0.25709 0.25950 0.26548 Eigenvalues --- 0.28020 0.29397 0.29636 0.30593 0.31308 Eigenvalues --- 0.33167 0.34108 0.34450 0.34561 0.34595 Eigenvalues --- 0.34697 0.34869 0.34943 0.35343 0.35439 Eigenvalues --- 0.35494 0.35538 0.35543 0.35580 0.35590 Eigenvalues --- 0.35685 0.35790 0.36079 0.36340 0.37375 Eigenvalues --- 0.38794 0.39247 0.40161 0.42390 0.42554 Eigenvalues --- 0.43100 0.43748 0.45827 0.46019 0.46483 Eigenvalues --- 0.46786 0.46957 0.47351 0.47458 0.47697 Eigenvalues --- 0.48062 0.49415 0.50338 0.51124 0.52455 Eigenvalues --- 0.53034 0.53612 0.54155 0.56204 0.60173 Eigenvalues --- 0.65025 0.68083 1.30249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.48085514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45812836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 -0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 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-0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000024 0.000004 NO Predicted change in Energy=-6.525442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963098 7.944657 6.662054 2 9 0 -2.015813 10.801256 2.890763 3 9 0 2.345762 9.537597 -0.061183 4 8 0 1.107321 8.410641 4.436702 5 7 0 1.135626 11.166858 5.059068 6 7 0 2.179991 10.896515 5.867466 7 7 0 2.709411 12.546148 4.417484 8 7 0 -0.482216 7.355771 6.490052 9 7 0 3.711430 4.228786 12.043199 10 6 0 3.096560 11.747796 5.447569 11 6 0 1.470202 12.146318 4.199441 12 6 0 -0.086485 10.391517 5.136532 13 6 0 -0.045262 9.172132 4.180291 14 6 0 -1.329621 8.305955 4.364287 15 6 0 -1.301490 7.077243 3.445366 16 6 0 -1.462129 7.859048 5.796979 17 6 0 -2.194834 7.254656 8.034011 18 6 0 -0.875705 7.013221 7.768943 19 6 0 2.937634 4.701790 11.323410 20 6 0 0.107759 6.425896 8.697057 21 6 0 -0.142579 6.375408 10.074525 22 6 0 0.779815 5.808025 10.939371 23 6 0 1.975762 5.288770 10.429594 24 6 0 2.242227 5.341681 9.057261 25 6 0 1.310288 5.908144 8.200315 26 6 0 0.058554 9.665423 2.742075 27 6 0 1.172734 9.356798 1.962742 28 6 0 1.261845 9.847930 0.669273 29 6 0 0.281026 10.645957 0.102856 30 6 0 -0.835393 10.960040 0.871432 31 6 0 -0.924255 10.467936 2.162700 32 1 0 4.075210 11.799059 5.903063 33 1 0 0.787027 12.530001 3.453957 34 1 0 0.981015 7.981521 5.302115 35 1 0 -2.195634 8.925328 4.116995 36 1 0 -2.751454 7.049484 8.936306 37 1 0 -1.056409 6.797250 10.478938 38 1 0 0.584994 5.772029 12.005139 39 1 0 3.171291 4.938307 8.670627 40 1 0 1.505898 5.946823 7.135008 41 1 0 1.964480 8.741326 2.369798 42 1 0 0.393648 11.009104 -0.911517 43 1 0 -1.635859 11.580325 0.485811 44 1 0 -0.933769 11.037833 4.901433 45 1 0 -0.172729 10.050781 6.169870 46 1 0 -0.412601 6.478391 3.654146 47 1 0 -2.188494 6.461700 3.609463 48 1 0 -1.281042 7.383834 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824951 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662365 4.225984 4.799452 0.000000 5 N 5.454511 3.842757 5.507803 2.825751 0.000000 6 N 5.982993 5.145348 6.084654 3.062233 1.348069 7 N 7.641281 5.263389 5.407595 4.435029 2.188806 8 N 2.555611 5.213268 7.461669 2.802788 4.380583 9 N 9.344182 12.639848 13.287761 9.062455 10.175937 10 C 7.256604 5.793924 5.982895 4.014415 2.081750 11 C 6.585786 3.959057 5.071976 3.760751 1.345452 12 C 4.072990 2.988925 5.801832 2.416362 1.449383 13 C 4.022389 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440265 3.839913 15 C 3.722960 3.832248 5.625983 2.926273 5.026781 16 C 1.734529 4.172439 7.185794 2.959169 4.270181 17 C 1.717148 6.250075 9.558295 5.018084 5.936967 18 C 2.539682 6.280581 8.835225 4.121772 5.351783 19 C 8.189205 11.526044 12.383227 8.033205 9.180759 20 C 3.984725 7.574060 9.560236 4.805098 6.063679 21 C 4.697108 8.643123 10.905221 6.122864 7.053128 22 C 6.072070 9.875626 11.720670 7.011817 7.963772 23 C 6.755770 10.156483 11.324568 6.812857 8.006266 24 C 6.293482 9.271655 10.038050 5.661810 7.151420 25 C 4.977495 7.949644 9.082813 4.524209 6.127970 26 C 5.240005 2.369646 3.620210 2.355026 2.963587 27 C 6.417382 3.621397 2.346265 2.649522 3.586771 28 C 7.575357 4.072701 1.343409 4.035245 4.585391 29 C 7.800285 3.615523 2.349150 4.945869 5.056255 30 C 6.866656 2.344419 3.607334 4.794238 4.632923 31 C 5.546892 1.353764 4.062536 3.678430 3.622230 32 H 8.060414 6.868051 6.608891 4.737083 3.123005 33 H 6.736521 3.340907 4.872406 4.247058 2.134493 34 H 4.172148 4.769329 5.748815 0.974185 3.198335 35 H 2.833381 2.248352 6.201316 3.358069 4.124227 36 H 2.453232 7.153010 10.636124 6.081886 6.862590 37 H 4.418213 8.633246 11.409576 6.617656 7.298869 38 H 6.771840 10.729826 12.762285 8.032206 8.812223 39 H 7.120620 9.730727 9.903508 5.851769 7.482121 40 H 4.918024 7.347217 8.086050 3.675612 5.629867 41 H 6.583250 4.511924 2.586328 2.261894 3.715155 42 H 8.832756 4.506222 2.588272 5.988722 6.018580 43 H 7.288733 2.556385 4.508353 5.760336 5.363465 44 H 4.097036 2.295558 6.134622 3.359190 2.079397 45 H 3.530463 3.835716 6.740340 2.707851 2.047267 46 H 4.207432 4.673351 5.547159 2.579951 5.133472 47 H 3.481018 4.402056 6.595018 3.917282 5.940508 48 H 4.618771 3.530197 4.882205 3.304284 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473458 6.435995 0.000000 9 N 9.216485 11.328464 7.629033 0.000000 10 C 1.319504 1.359532 5.760581 10.020774 0.000000 11 C 2.201843 1.320244 5.657576 11.368155 2.088464 12 C 2.434379 3.602291 3.347293 10.005271 3.473905 13 C 3.282043 4.362164 2.970705 10.018718 4.255713 14 C 4.613884 5.856266 2.477865 10.049934 5.710591 15 C 5.707374 6.851370 3.165265 10.352092 6.720546 16 C 4.743017 6.424458 1.301486 8.885931 6.002174 17 C 6.090661 8.070365 2.308051 7.753285 7.407891 18 C 5.294607 7.395852 1.381209 6.860331 6.601808 19 C 8.289510 10.453606 6.488479 1.157837 9.175891 20 C 5.682180 7.908276 2.466498 5.386131 6.914820 21 C 6.598036 8.843868 3.731610 4.830843 7.795081 22 C 7.319662 9.573958 4.876955 3.508105 8.414754 23 C 7.231979 9.452685 5.082730 2.596118 8.233819 24 C 6.405845 8.581967 4.250849 3.508976 7.402572 25 C 5.575160 7.767268 2.869442 4.832544 6.698501 26 C 3.972927 4.258241 4.435566 11.375914 4.570061 27 C 4.316499 4.308026 5.219147 11.591250 4.643490 28 C 5.381796 4.839929 6.567653 12.920582 5.459651 29 C 6.074502 5.303187 7.225242 13.982830 6.140622 30 C 5.835831 5.258883 6.684637 13.812738 6.084557 31 C 4.852351 4.754634 5.348546 12.571429 5.347463 32 H 2.099454 2.151859 6.391987 9.754108 1.080675 33 H 3.230116 2.150396 6.132006 12.297861 3.149647 34 H 3.202242 4.960418 1.985901 8.184156 4.322212 35 H 5.108406 6.104105 3.321251 10.944205 6.143620 36 H 6.966820 8.969622 3.350733 7.705712 8.273131 37 H 6.967348 9.163649 4.068521 5.637039 8.189611 38 H 8.153245 10.391071 5.836383 3.486782 9.220601 39 H 6.658876 8.728220 4.893583 3.488468 7.534111 40 H 5.153690 7.237712 2.520655 5.648571 6.247315 41 H 4.113996 4.384588 4.988243 10.816169 4.448948 42 H 7.011298 6.010284 8.300434 14.993500 6.949056 43 H 6.632534 5.939043 7.431598 14.704143 6.858781 44 H 3.263233 3.972654 4.035491 10.906228 4.128664 45 H 2.518334 4.195765 2.731552 9.136646 3.753642 46 H 5.580335 6.866390 2.969344 9.614810 6.580061 47 H 6.621920 7.852571 3.465334 10.531994 7.697613 48 H 6.029975 6.830436 4.170199 11.310389 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338080 1.550160 0.000000 14 C 4.755478 2.547807 1.560030 0.000000 15 C 5.826357 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956685 2.519004 1.506615 2.483367 17 C 7.215593 4.762397 4.811292 3.914166 4.678163 18 C 6.677822 4.354921 4.269538 3.669997 4.344964 19 C 10.407944 8.932847 8.939003 8.923501 9.256163 20 C 7.403244 5.333031 5.288327 4.936960 5.476358 21 C 8.391726 6.365222 6.524808 6.143524 6.766195 22 C 9.277783 7.445255 7.594941 7.343099 7.880537 23 C 9.278812 7.635928 7.630126 7.537699 7.919499 24 C 8.396280 6.804107 6.609826 6.600684 6.860283 25 C 7.412649 5.606993 5.352730 5.237721 5.549569 26 C 3.204919 2.506327 1.524001 2.531157 3.007161 27 C 3.587859 3.567803 2.536758 3.624013 3.676456 28 C 4.217593 4.697860 3.806900 4.769331 4.685519 29 C 4.521861 5.053484 4.347885 5.121483 5.139304 30 C 4.218846 4.367511 3.843107 4.414574 4.681719 31 C 3.563524 3.090530 2.553902 3.112150 3.644769 32 H 3.131930 4.459647 5.181407 6.616782 7.566025 33 H 1.081521 2.857831 3.534905 4.811597 5.839054 34 H 4.335980 2.641033 1.931136 2.514720 3.078160 35 H 4.880566 2.763634 2.165414 1.093049 2.160093 36 H 8.138672 5.719224 5.869309 4.950119 5.679224 37 H 8.627188 6.511590 6.807013 6.303950 7.043409 38 H 10.116525 8.304716 8.554891 8.274608 8.861835 39 H 8.651048 7.269143 6.959497 7.081230 7.203067 40 H 6.859487 5.126880 4.641020 4.613303 4.772079 41 H 3.896905 3.818954 2.739077 3.875389 3.820024 42 H 5.345476 6.098430 5.430803 6.173394 6.108638 43 H 4.874321 5.044108 4.688131 5.085062 5.398937 44 H 2.738724 1.091277 2.188683 2.812185 4.235756 45 H 3.312565 1.091479 2.178692 2.764588 4.187954 46 H 5.997306 4.197187 2.769116 2.164536 1.091942 47 H 6.785942 4.711034 3.502246 2.169953 1.092060 48 H 5.787811 4.239954 2.811524 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024653 2.501996 3.721348 1.400941 22 C 5.973040 4.402544 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539750 4.939031 3.765012 2.455297 2.420997 25 C 4.155520 3.758541 2.487135 3.722536 1.400320 26 C 3.861075 6.236517 5.759897 10.323084 6.779289 27 C 4.887446 7.253952 6.587900 10.602174 7.421277 28 C 6.137513 8.538916 7.937885 11.949966 8.802701 29 C 6.574837 8.974075 8.561757 12.972723 9.575971 30 C 5.854055 8.178049 7.946991 12.753246 9.093316 31 C 4.505951 6.812624 6.585391 11.492661 7.752481 32 H 6.796842 8.031562 7.134235 9.002526 7.240024 33 H 5.689135 7.595898 7.198517 11.306383 8.075370 34 H 2.495765 4.251777 3.235778 7.130288 3.835125 35 H 2.120691 4.258423 4.328405 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817963 2.735489 2.724586 4.588733 2.160623 38 H 6.862041 5.069071 4.649683 2.673029 3.405686 39 H 6.185237 5.879290 4.636430 2.673536 3.405708 40 H 3.775727 4.026668 2.685352 4.598118 2.150419 41 H 4.926016 7.182854 6.340644 9.870768 6.988765 42 H 7.640071 10.040847 9.639955 13.998126 10.649518 43 H 6.487418 8.717752 8.630196 13.626615 9.850528 44 H 3.344524 5.071071 4.942013 9.817077 6.063127 45 H 2.570076 3.922021 3.503995 8.052642 4.427769 46 H 2.756712 4.791885 4.175173 8.555584 5.069959 47 H 2.695443 4.495047 4.396460 9.427590 5.581905 48 H 3.437630 5.711886 5.399774 10.230753 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039245 9.088201 9.051448 7.958941 6.743616 27 C 8.741839 9.660644 9.427687 8.221750 7.128776 28 C 10.123714 11.046633 10.796272 9.572135 8.499462 29 C 10.855929 11.877897 11.756406 10.590705 9.437960 30 C 10.305132 11.424340 11.464046 10.394493 9.156316 31 C 8.941856 10.082093 10.177200 9.156423 7.889086 32 H 8.037837 8.492144 8.202501 7.416638 6.901089 33 H 9.087084 10.060638 10.124625 9.229657 8.163988 34 H 5.159260 6.045100 5.876349 4.760309 3.578670 35 H 6.797741 8.069430 8.394880 7.546083 6.169959 36 H 2.925090 4.245392 5.260855 5.279023 4.282767 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409048 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330671 9.134838 8.768157 7.507122 6.515352 42 H 11.935317 12.947737 12.800239 11.615226 10.482629 43 H 11.012015 12.183261 12.308789 11.288489 10.018332 44 H 7.008928 8.169698 8.489856 7.733305 6.498625 45 H 5.362425 6.454182 6.740772 6.028654 4.845976 46 H 6.426880 7.412540 7.281907 6.126490 4.895016 47 H 6.781610 7.935093 8.076570 7.110854 5.798605 48 H 7.826541 8.927455 8.917166 7.806445 6.524500 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538752 5.469473 6.254158 7.026228 7.080627 33 H 3.040272 3.527281 3.895308 3.877568 3.430227 34 H 3.200041 3.616566 5.002556 5.884003 5.639313 35 H 2.742172 4.021551 4.969119 5.020729 4.064970 36 H 7.287508 8.327877 9.606337 10.008016 9.165475 37 H 8.326380 9.167658 10.531405 11.147392 10.472910 38 H 10.061809 10.679220 12.065362 12.865143 12.364965 39 H 8.196492 8.277259 9.579773 10.692876 10.636833 40 H 5.934699 6.204133 7.555391 8.545954 8.357414 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744274 3.987372 4.914038 4.965444 4.031952 45 H 3.457133 4.471220 5.688209 6.113002 5.416578 46 H 3.348287 3.695857 4.802814 5.519183 5.292204 47 H 4.008170 4.731927 5.658278 5.991896 5.437164 48 H 2.668168 3.178417 3.940011 4.283152 3.913532 31 32 33 34 35 31 C 0.000000 32 H 6.384110 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950634 4.913449 0.000000 35 H 2.795588 7.125437 4.725415 3.519428 0.000000 36 H 7.804243 8.852252 8.521330 5.292199 5.201296 37 H 9.091272 8.502366 9.252732 5.687978 6.804474 38 H 11.009223 9.259699 10.901088 7.068891 8.938568 39 H 9.471189 7.452946 9.514840 5.040371 8.089239 40 H 7.146325 6.509049 7.576619 2.788369 5.628609 41 H 3.371775 5.127268 4.112889 3.184805 4.515872 42 H 3.388295 7.785656 4.639530 6.936892 6.027640 43 H 2.134419 7.874692 3.947423 6.557148 4.532974 44 H 2.797416 5.164552 2.698683 3.628772 2.582697 45 H 4.098320 4.601375 3.800506 2.523086 3.094040 46 H 4.289833 7.314888 6.172614 2.630089 3.062832 47 H 4.443124 8.542950 6.760339 3.901373 2.515373 48 H 3.113512 7.776562 5.645948 3.729988 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305757 0.000000 38 H 4.709726 2.464664 0.000000 39 H 6.293375 4.959749 4.301511 0.000000 40 H 4.752430 4.297734 4.959515 2.479670 0.000000 41 H 8.259624 8.869236 10.176418 7.457867 5.543173 42 H 11.070225 12.230489 13.939282 11.678500 9.571330 43 H 9.653183 11.093969 13.090584 11.585176 9.263844 44 H 5.957442 7.007578 8.972066 8.262116 6.071179 45 H 4.828123 5.471236 7.275453 6.601034 4.537814 46 H 5.804963 6.862503 8.439978 6.354622 4.009939 47 H 5.388661 6.970215 8.868779 7.527510 5.132553 48 H 6.710749 8.106137 9.919325 8.072180 5.681471 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962655 4.503881 0.000000 45 H 4.552240 7.168348 6.065375 1.778310 0.000000 46 H 3.524335 6.482490 6.128983 4.755613 4.375886 47 H 4.897005 6.912713 6.021871 4.917775 4.847731 48 H 3.518089 5.186001 4.624904 4.443380 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360637 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114524472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000023 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2038 1040. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2946 896. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000003270 -0.000001410 2 9 -0.000001033 -0.000001345 -0.000000254 3 9 0.000001258 0.000003256 0.000001050 4 8 0.000000538 0.000000916 0.000000312 5 7 -0.000002434 0.000000734 0.000001108 6 7 -0.000002278 0.000001595 0.000001362 7 7 -0.000002918 0.000002253 0.000002120 8 7 0.000000533 -0.000000892 -0.000000647 9 7 0.000001190 0.000001239 0.000000083 10 6 -0.000002760 0.000002602 0.000001786 11 6 -0.000002806 0.000001195 0.000001517 12 6 -0.000001322 -0.000000260 0.000000286 13 6 -0.000000251 -0.000000064 0.000000109 14 6 0.000000760 -0.000001009 -0.000000712 15 6 0.000001981 -0.000000838 -0.000000961 16 6 0.000000767 -0.000001898 -0.000000680 17 6 0.000000056 -0.000003008 -0.000001254 18 6 0.000000500 -0.000001597 -0.000001110 19 6 0.000001100 0.000000714 -0.000000010 20 6 0.000000583 -0.000001093 -0.000000630 21 6 0.000000093 -0.000001685 -0.000000747 22 6 0.000000265 -0.000001127 -0.000000602 23 6 0.000001005 0.000000058 -0.000000168 24 6 0.000001373 0.000000780 -0.000000105 25 6 0.000001267 0.000000120 -0.000000385 26 6 0.000000061 0.000000474 0.000000212 27 6 0.000000714 0.000001616 0.000000554 28 6 0.000000548 0.000002205 0.000000641 29 6 0.000000284 0.000001388 0.000000537 30 6 -0.000000320 0.000000174 0.000000254 31 6 -0.000000495 -0.000000163 -0.000000108 32 1 -0.000003088 0.000003167 0.000002329 33 1 -0.000002789 0.000001013 0.000001165 34 1 0.000000513 0.000000619 0.000000051 35 1 0.000000156 -0.000001839 -0.000000898 36 1 -0.000000067 -0.000003674 -0.000001581 37 1 -0.000000446 -0.000002608 -0.000001010 38 1 -0.000000125 -0.000001576 -0.000000640 39 1 0.000001950 0.000001669 0.000000130 40 1 0.000001641 0.000000618 -0.000000227 41 1 0.000000997 0.000002277 0.000000692 42 1 0.000000268 0.000001762 0.000000733 43 1 -0.000000777 -0.000000398 0.000000082 44 1 -0.000002059 -0.000000942 0.000000145 45 1 -0.000001646 -0.000000653 0.000000226 46 1 0.000002550 -0.000000163 -0.000000830 47 1 0.000002546 -0.000001738 -0.000001534 48 1 0.000002204 -0.000000604 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000080 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= -1.09D-11 DEPred=-6.53D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 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 --- 0.00177 0.00235 0.00290 0.00332 0.00679 Eigenvalues --- 0.00830 0.00989 0.01274 0.01408 0.01638 Eigenvalues --- 0.01727 0.01808 0.01891 0.02086 0.02101 Eigenvalues --- 0.02150 0.02159 0.02192 0.02196 0.02204 Eigenvalues --- 0.02208 0.02212 0.02225 0.02233 0.02241 Eigenvalues --- 0.02249 0.02266 0.02270 0.02288 0.02418 Eigenvalues --- 0.02489 0.02514 0.02892 0.03703 0.04531 Eigenvalues --- 0.04817 0.05101 0.05326 0.05482 0.05560 Eigenvalues --- 0.05664 0.05967 0.06662 0.06832 0.07226 Eigenvalues --- 0.07668 0.08427 0.08620 0.09496 0.12728 Eigenvalues --- 0.14973 0.15474 0.15869 0.15950 0.15984 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16058 0.16200 0.17006 0.17322 Eigenvalues --- 0.18912 0.19959 0.20986 0.21922 0.22033 Eigenvalues --- 0.22568 0.22928 0.23292 0.23610 0.23977 Eigenvalues --- 0.24469 0.24668 0.24756 0.24888 0.25012 Eigenvalues --- 0.25052 0.25109 0.25717 0.25953 0.26525 Eigenvalues --- 0.28217 0.29378 0.29682 0.30529 0.31302 Eigenvalues --- 0.33195 0.34129 0.34337 0.34561 0.34602 Eigenvalues --- 0.34716 0.34900 0.34988 0.35364 0.35447 Eigenvalues --- 0.35495 0.35539 0.35547 0.35588 0.35605 Eigenvalues --- 0.35676 0.35813 0.36084 0.36324 0.37386 Eigenvalues --- 0.38926 0.39344 0.40094 0.42334 0.42551 Eigenvalues --- 0.43076 0.43767 0.45823 0.46075 0.46441 Eigenvalues --- 0.46922 0.46964 0.47351 0.47641 0.47743 Eigenvalues --- 0.48055 0.49668 0.50388 0.51285 0.52276 Eigenvalues --- 0.52987 0.53622 0.54223 0.56255 0.60158 Eigenvalues --- 0.65096 0.68362 1.30440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.33155912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21449 0.78551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 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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=-2.708063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.944631 6.662047 2 9 0 -2.015810 10.801267 2.890767 3 9 0 2.345754 9.537588 -0.061187 4 8 0 1.107316 8.410636 4.436700 5 7 0 1.135635 11.166850 5.059070 6 7 0 2.179998 10.896501 5.867469 7 7 0 2.709431 12.546127 4.417484 8 7 0 -0.482218 7.355779 6.490054 9 7 0 3.711441 4.228817 12.043204 10 6 0 3.096574 11.747774 5.447571 11 6 0 1.470219 12.146305 4.199441 12 6 0 -0.086481 10.391517 5.136533 13 6 0 -0.045265 9.172131 4.180292 14 6 0 -1.329627 8.305960 4.364289 15 6 0 -1.301506 7.077252 3.445363 16 6 0 -1.462134 7.859048 5.796980 17 6 0 -2.194843 7.254631 8.034004 18 6 0 -0.875709 7.013215 7.768941 19 6 0 2.937643 4.701814 11.323414 20 6 0 0.107757 6.425897 8.697056 21 6 0 -0.142590 6.375390 10.074521 22 6 0 0.779807 5.808014 10.939369 23 6 0 1.975767 5.288787 10.429596 24 6 0 2.242243 5.341717 9.057266 25 6 0 1.310301 5.908173 8.200318 26 6 0 0.058551 9.665423 2.742076 27 6 0 1.172728 9.356793 1.962740 28 6 0 1.261840 9.847926 0.669271 29 6 0 0.281024 10.645958 0.102857 30 6 0 -0.835392 10.960046 0.871435 31 6 0 -0.924254 10.467942 2.162702 32 1 0 4.075224 11.799030 5.903066 33 1 0 0.787048 12.529992 3.453956 34 1 0 0.981010 7.981519 5.302114 35 1 0 -2.195637 8.925340 4.117002 36 1 0 -2.751465 7.049446 8.936294 37 1 0 -1.056431 6.797211 10.478932 38 1 0 0.584977 5.772003 12.005135 39 1 0 3.171317 4.938364 8.670635 40 1 0 1.505919 5.946866 7.135014 41 1 0 1.964473 8.741317 2.369795 42 1 0 0.393646 11.009106 -0.911517 43 1 0 -1.635855 11.580335 0.485816 44 1 0 -0.933760 11.037838 4.901434 45 1 0 -0.172727 10.050781 6.169871 46 1 0 -0.412617 6.478397 3.654136 47 1 0 -2.188510 6.461711 3.609463 48 1 0 -1.281062 7.383847 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824966 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662370 4.225984 4.799452 0.000000 5 N 5.454533 3.842759 5.507805 2.825750 0.000000 6 N 5.983012 5.145350 6.084659 3.062233 1.348069 7 N 7.641305 5.263393 5.407593 4.435023 2.188806 8 N 2.555611 5.213267 7.461667 2.802785 4.380574 9 N 9.344182 12.639842 13.287755 9.062449 10.175913 10 C 7.256625 5.793927 5.982898 4.014412 2.081751 11 C 6.585810 3.959060 5.071974 3.760747 1.345452 12 C 4.073013 2.988925 5.801832 2.416362 1.449382 13 C 4.022398 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722947 3.832244 5.625980 2.926275 5.026781 16 C 1.734530 4.172443 7.185793 2.959169 4.270184 17 C 1.717148 6.250085 9.558296 5.018087 5.936984 18 C 2.539682 6.280585 8.835224 4.121772 5.351784 19 C 8.189205 11.526038 12.383222 8.033200 9.180737 20 C 3.984725 7.574060 9.560234 4.805095 6.063671 21 C 4.697108 8.643128 10.905225 6.122869 7.053134 22 C 6.072069 9.875628 11.720672 7.011819 7.963771 23 C 6.755770 10.156479 11.324564 6.812853 8.006248 24 C 6.293482 9.271645 10.038039 5.661798 7.151387 25 C 4.977496 7.949636 9.082802 4.524196 6.127939 26 C 5.240013 2.369646 3.620210 2.355026 2.963588 27 C 6.417386 3.621397 2.346265 2.649522 3.586773 28 C 7.575361 4.072701 1.343409 4.035244 4.585393 29 C 7.800291 3.615524 2.349150 4.945869 5.056257 30 C 6.866666 2.344419 3.607334 4.794238 4.632926 31 C 5.546903 1.353764 4.062536 3.678430 3.622232 32 H 8.060433 6.868054 6.608896 4.737080 3.123005 33 H 6.736547 3.340911 4.872400 4.247053 2.134493 34 H 4.172152 4.769329 5.748815 0.974185 3.198330 35 H 2.833383 2.248353 6.201318 3.358069 4.124226 36 H 2.453232 7.153023 10.636125 6.081889 6.862611 37 H 4.418212 8.633256 11.409585 6.617667 7.298890 38 H 6.771839 10.729831 12.762291 8.032212 8.812231 39 H 7.120621 9.730714 9.903491 5.851750 7.482075 40 H 4.918025 7.347204 8.086032 3.675588 5.629821 41 H 6.583251 4.511924 2.586328 2.261894 3.715156 42 H 8.832762 4.506222 2.588272 5.988722 6.018583 43 H 7.288744 2.556385 4.508353 5.760336 5.363468 44 H 4.097066 2.295556 6.134620 3.359190 2.079397 45 H 3.530486 3.835714 6.740341 2.707853 2.047267 46 H 4.207420 4.673346 5.547151 2.579951 5.133470 47 H 3.480995 4.402055 6.595016 3.917282 5.940508 48 H 4.618758 3.530191 4.882205 3.304288 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473446 6.435983 0.000000 9 N 9.216454 11.328428 7.629033 0.000000 10 C 1.319505 1.359532 5.760568 10.020736 0.000000 11 C 2.201843 1.320244 5.657567 11.368127 2.088464 12 C 2.434379 3.602291 3.347287 10.005258 3.473905 13 C 3.282043 4.362162 2.970701 10.018712 4.255712 14 C 4.613883 5.856264 2.477866 10.049935 5.710590 15 C 5.707375 6.851367 3.165273 10.352106 6.720545 16 C 4.743017 6.424459 1.301486 8.885931 6.002174 17 C 6.090675 8.070381 2.308051 7.753285 7.407905 18 C 5.294605 7.395851 1.381209 6.860331 6.601806 19 C 8.289482 10.453574 6.488479 1.157837 9.175857 20 C 5.682168 7.908265 2.466498 5.386131 6.914806 21 C 6.598041 8.843873 3.731611 4.830843 7.795086 22 C 7.319659 9.573954 4.876955 3.508105 8.414749 23 C 7.231955 9.452658 5.082730 2.596118 8.233790 24 C 6.405802 8.581921 4.250848 3.508976 7.402523 25 C 5.575121 7.767229 2.869441 4.832544 6.698458 26 C 3.972930 4.258240 4.435564 11.375908 4.570063 27 C 4.316503 4.308024 5.219145 11.591245 4.643492 28 C 5.381801 4.839929 6.567651 12.920576 5.459654 29 C 6.074506 5.303189 7.225240 13.982824 6.140627 30 C 5.835834 5.258886 6.684635 13.812732 6.084562 31 C 4.852354 4.754636 5.348544 12.571423 5.347466 32 H 2.099454 2.151859 6.391973 9.754064 1.080675 33 H 3.230116 2.150396 6.131999 12.297836 3.149647 34 H 3.202236 4.960409 1.985897 8.184151 4.322204 35 H 5.108404 6.104104 3.321250 10.944203 6.143619 36 H 6.966839 8.969645 3.350734 7.705713 8.273151 37 H 6.967369 9.163673 4.068522 5.637039 8.189634 38 H 8.153251 10.391078 5.836383 3.486782 9.220607 39 H 6.658817 8.728155 4.893582 3.488468 7.534042 40 H 5.153633 7.237655 2.520654 5.648571 6.247254 41 H 4.113999 4.384583 4.988241 10.816164 4.448949 42 H 7.011303 6.010286 8.300432 14.993494 6.949061 43 H 6.632538 5.939047 7.431597 14.704136 6.858785 44 H 3.263233 3.972654 4.035488 10.906216 4.128664 45 H 2.518334 4.195766 2.731545 9.136633 3.753643 46 H 5.580334 6.866384 2.969355 9.614828 6.580058 47 H 6.621919 7.852569 3.465342 10.532010 7.697611 48 H 6.029978 6.830434 4.170207 11.310404 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826354 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956689 2.519005 1.506616 2.483366 17 C 7.215610 4.762413 4.811298 3.914166 4.678156 18 C 6.677823 4.354925 4.269539 3.669998 4.344966 19 C 10.407919 8.932835 8.938998 8.923502 9.256175 20 C 7.403236 5.333028 5.288325 4.936961 5.476364 21 C 8.391733 6.365230 6.524812 6.143526 6.766198 22 C 9.277782 7.445257 7.594943 7.343100 7.880543 23 C 9.278791 7.635917 7.630121 7.537700 7.919510 24 C 8.396243 6.804085 6.609814 6.600684 6.860298 25 C 7.412617 5.606973 5.352719 5.237721 5.549584 26 C 3.204918 2.506327 1.524001 2.531157 3.007158 27 C 3.587856 3.567803 2.536758 3.624013 3.676454 28 C 4.217591 4.697860 3.806900 4.769331 4.685516 29 C 4.521862 5.053484 4.347885 5.121483 5.139301 30 C 4.218848 4.367511 3.843107 4.414574 4.681715 31 C 3.563526 3.090530 2.553902 3.112150 3.644766 32 H 3.131930 4.459647 5.181407 6.616780 7.566024 33 H 1.081521 2.857831 3.534903 4.811597 5.839051 34 H 4.335973 2.641030 1.931135 2.514720 3.078165 35 H 4.880566 2.763632 2.165413 1.093049 2.160093 36 H 8.138696 5.719245 5.869316 4.950119 5.679215 37 H 8.627211 6.511610 6.807024 6.303953 7.043407 38 H 10.116533 8.304724 8.554896 8.274610 8.861839 39 H 8.650996 7.269112 6.959481 7.081230 7.203086 40 H 6.859439 5.126849 4.641001 4.613303 4.772099 41 H 3.896901 3.818954 2.739077 3.875388 3.820023 42 H 5.345477 6.098430 5.430804 6.173394 6.108634 43 H 4.874324 5.044108 4.688131 5.085063 5.398932 44 H 2.738724 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764587 4.187954 46 H 5.997300 4.197186 2.769114 2.164535 1.091942 47 H 6.785940 4.711034 3.502246 2.169953 1.092060 48 H 5.787809 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721348 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155520 3.758542 2.487136 3.722536 1.400320 26 C 3.861077 6.236522 5.759898 10.323079 6.779288 27 C 4.887446 7.253955 6.587900 10.602168 7.421275 28 C 6.137513 8.538918 7.937885 11.949960 8.802699 29 C 6.574838 8.974080 8.561758 12.972717 9.575970 30 C 5.854057 8.178056 7.946992 12.753240 9.093315 31 C 4.505953 6.812631 6.585393 11.492656 7.752480 32 H 6.796841 8.031575 7.134231 9.002486 7.240009 33 H 5.689139 7.595917 7.198520 11.306362 8.075365 34 H 2.495765 4.251780 3.235777 7.130283 3.835122 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817963 2.735487 2.724586 4.588733 2.160623 38 H 6.862041 5.069070 4.649683 2.673029 3.405687 39 H 6.185237 5.879291 4.636430 2.673536 3.405708 40 H 3.775726 4.026670 2.685352 4.598118 2.150419 41 H 4.926015 7.182855 6.340643 9.870763 6.988762 42 H 7.640072 10.040851 9.639956 13.998121 10.649516 43 H 6.487420 8.717759 8.630198 13.626610 9.850527 44 H 3.344531 5.071093 4.942019 9.817067 6.063127 45 H 2.570080 3.922040 3.504000 8.052631 4.427766 46 H 2.756712 4.791880 4.175177 8.555602 5.069969 47 H 2.695441 4.495033 4.396460 9.427605 5.581911 48 H 3.437630 5.711880 5.399776 10.230767 6.521889 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039250 9.088203 9.051444 7.958931 6.743606 27 C 8.741843 9.660646 9.427683 8.221739 7.128765 28 C 10.123718 11.046635 10.796267 9.572124 8.499451 29 C 10.855934 11.877899 11.756402 10.590694 9.437950 30 C 10.305136 11.424342 11.464041 10.394483 9.156307 31 C 8.941860 10.082095 10.177196 9.156413 7.889077 32 H 8.037840 8.492137 8.202467 7.416582 6.901041 33 H 9.087092 10.060639 10.124607 9.229625 8.163960 34 H 5.159264 6.045102 5.876345 4.760298 3.578657 35 H 6.797741 8.069429 8.394878 7.546081 6.169957 36 H 2.925089 4.245391 5.260855 5.279024 4.282769 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330674 9.134840 8.768152 7.507111 6.515340 42 H 11.935321 12.947740 12.800234 11.615216 10.482619 43 H 11.012019 12.183263 12.308784 11.288479 10.018324 44 H 7.008938 8.169702 8.489848 7.733287 6.498609 45 H 5.362434 6.454185 6.740762 6.028633 4.845956 46 H 6.426887 7.412551 7.281924 6.126511 4.895036 47 H 6.781609 7.935096 8.076582 7.110873 5.798624 48 H 7.826545 8.927461 8.917178 7.806461 6.524514 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254162 7.026233 7.080632 33 H 3.040269 3.527275 3.895302 3.877565 3.430227 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021552 4.969121 5.020731 4.064973 36 H 7.287515 8.327881 9.606340 10.008022 9.165483 37 H 8.326390 9.167668 10.531414 11.147402 10.472920 38 H 10.061814 10.679225 12.065367 12.865148 12.364971 39 H 8.196476 8.277241 9.579756 10.692860 10.636818 40 H 5.934682 6.204114 7.555373 8.545938 8.357399 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987371 4.914036 4.965441 4.031949 45 H 3.457134 4.471221 5.688210 6.113002 5.416577 46 H 3.348282 3.695849 4.802806 5.519174 5.292196 47 H 4.008169 4.731926 5.658276 5.991895 5.437163 48 H 2.668167 3.178417 3.940010 4.283149 3.913527 31 32 33 34 35 31 C 0.000000 32 H 6.384113 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950626 4.913443 0.000000 35 H 2.795590 7.125435 4.725417 3.519428 0.000000 36 H 7.804253 8.852271 8.521355 5.292201 5.201298 37 H 9.091282 8.502389 9.252756 5.687987 6.804475 38 H 11.009228 9.259704 10.901097 7.068896 8.938568 39 H 9.471173 7.452867 9.514794 5.040355 8.089237 40 H 7.146310 6.508982 7.576577 2.788344 5.628607 41 H 3.371775 5.127269 4.112882 3.184806 4.515873 42 H 3.388295 7.785662 4.639527 6.936893 6.027642 43 H 2.134419 7.874697 3.947425 6.557148 4.532976 44 H 2.797413 5.164552 2.698684 3.628770 2.582696 45 H 4.098319 4.601375 3.800507 2.523085 3.094035 46 H 4.289827 7.314885 6.172607 2.630095 3.062831 47 H 4.443123 8.542948 6.760338 3.901377 2.515375 48 H 3.113508 7.776564 5.645944 3.729996 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305753 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293377 4.959749 4.301510 0.000000 40 H 4.752433 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869245 10.176424 7.457849 5.543153 42 H 11.070230 12.230499 13.939287 11.678484 9.571315 43 H 9.653192 11.093979 13.090589 11.585161 9.263830 44 H 5.957467 7.007599 8.972076 8.262089 6.071154 45 H 4.828146 5.471257 7.275463 6.601004 4.537782 46 H 5.804955 6.862506 8.439986 6.354648 4.009964 47 H 5.388644 6.970206 8.868779 7.527536 5.132580 48 H 6.710740 8.106137 9.919330 8.072200 5.681490 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962652 4.503878 0.000000 45 H 4.552241 7.168348 6.065374 1.778310 0.000000 46 H 3.524329 6.482481 6.128975 4.755612 4.375888 47 H 4.897004 6.912712 6.021869 4.917776 4.847730 48 H 3.518092 5.185997 4.624897 4.443377 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115668154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000008 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 451. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2936 902. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000053 -0.000003192 -0.000001411 2 9 -0.000001037 -0.000001378 -0.000000287 3 9 0.000001255 0.000003276 0.000001062 4 8 0.000000508 0.000000964 0.000000302 5 7 -0.000002266 0.000000782 0.000001018 6 7 -0.000002229 0.000001532 0.000001403 7 7 -0.000003126 0.000002382 0.000002071 8 7 0.000000618 -0.000001058 -0.000000728 9 7 0.000001261 0.000001156 0.000000165 10 6 -0.000002824 0.000002482 0.000001880 11 6 -0.000002677 0.000001318 0.000001404 12 6 -0.000001485 -0.000000286 0.000000321 13 6 -0.000000110 -0.000000040 0.000000045 14 6 0.000000619 -0.000001141 -0.000000697 15 6 0.000002035 -0.000000890 -0.000001019 16 6 0.000000491 -0.000001714 -0.000000853 17 6 0.000000089 -0.000002888 -0.000001306 18 6 0.000000408 -0.000001676 -0.000000882 19 6 0.000000851 0.000000888 -0.000000256 20 6 0.000000602 -0.000001070 -0.000000658 21 6 0.000000110 -0.000001658 -0.000000680 22 6 0.000000448 -0.000001145 -0.000000608 23 6 0.000001042 0.000000026 -0.000000128 24 6 0.000001377 0.000000666 0.000000058 25 6 0.000001319 0.000000075 -0.000000359 26 6 0.000000056 0.000000495 0.000000202 27 6 0.000000635 0.000001689 0.000000560 28 6 0.000000663 0.000002137 0.000000692 29 6 0.000000212 0.000001396 0.000000556 30 6 -0.000000374 0.000000194 0.000000207 31 6 -0.000000427 -0.000000215 -0.000000002 32 1 -0.000003084 0.000003182 0.000002341 33 1 -0.000002767 0.000000949 0.000001240 34 1 0.000000542 0.000000620 0.000000081 35 1 0.000000173 -0.000001878 -0.000000872 36 1 -0.000000037 -0.000003647 -0.000001581 37 1 -0.000000422 -0.000002551 -0.000001013 38 1 -0.000000116 -0.000001521 -0.000000676 39 1 0.000001883 0.000001627 0.000000113 40 1 0.000001609 0.000000574 -0.000000257 41 1 0.000001012 0.000002284 0.000000692 42 1 0.000000273 0.000001771 0.000000702 43 1 -0.000000778 -0.000000404 0.000000064 44 1 -0.000002013 -0.000000968 0.000000187 45 1 -0.000001632 -0.000000642 0.000000226 46 1 0.000002517 -0.000000173 -0.000000840 47 1 0.000002546 -0.000001727 -0.000001538 48 1 0.000002196 -0.000000603 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000058 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= 5.28D-11 DEPred=-2.71D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00121 0.00274 0.00325 0.00461 0.00697 Eigenvalues --- 0.00858 0.01022 0.01269 0.01309 0.01638 Eigenvalues --- 0.01721 0.01807 0.01897 0.02098 0.02105 Eigenvalues --- 0.02151 0.02159 0.02192 0.02195 0.02201 Eigenvalues --- 0.02211 0.02214 0.02223 0.02233 0.02243 Eigenvalues --- 0.02245 0.02265 0.02271 0.02297 0.02431 Eigenvalues --- 0.02490 0.02513 0.02887 0.03640 0.04523 Eigenvalues --- 0.04789 0.05149 0.05250 0.05444 0.05582 Eigenvalues --- 0.05662 0.05927 0.06707 0.06877 0.07088 Eigenvalues --- 0.07685 0.08482 0.08578 0.09465 0.12660 Eigenvalues --- 0.15318 0.15566 0.15846 0.15956 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16018 0.16049 0.16169 0.17252 0.17385 Eigenvalues --- 0.19009 0.19334 0.20987 0.22029 0.22070 Eigenvalues --- 0.22916 0.22970 0.23235 0.23613 0.23983 Eigenvalues --- 0.24532 0.24692 0.24859 0.24917 0.25011 Eigenvalues --- 0.25062 0.25158 0.25744 0.25954 0.26552 Eigenvalues --- 0.28018 0.29395 0.29635 0.30587 0.31418 Eigenvalues --- 0.33169 0.34107 0.34487 0.34589 0.34646 Eigenvalues --- 0.34698 0.34916 0.34937 0.35356 0.35440 Eigenvalues --- 0.35494 0.35525 0.35543 0.35582 0.35595 Eigenvalues --- 0.35683 0.35801 0.36080 0.36382 0.37454 Eigenvalues --- 0.38771 0.39333 0.40032 0.42265 0.42552 Eigenvalues --- 0.43128 0.43714 0.45830 0.46027 0.46503 Eigenvalues --- 0.46844 0.46960 0.47344 0.47410 0.47678 Eigenvalues --- 0.48061 0.49260 0.50360 0.51149 0.52448 Eigenvalues --- 0.53039 0.53620 0.54137 0.56228 0.60148 Eigenvalues --- 0.65094 0.68297 1.30222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.39804434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55137 0.44863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 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3.14040 D97 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 -0.00000 0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D111 0.00456 0.00000 -0.00000 0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.065136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.944649 6.662055 2 9 0 -2.015814 10.801260 2.890759 3 9 0 2.345760 9.537588 -0.061183 4 8 0 1.107317 8.410644 4.436705 5 7 0 1.135628 11.166858 5.059069 6 7 0 2.179987 10.896515 5.867476 7 7 0 2.709427 12.546131 4.417482 8 7 0 -0.482217 7.355778 6.490054 9 7 0 3.711437 4.228791 12.043194 10 6 0 3.096565 11.747786 5.447577 11 6 0 1.470217 12.146307 4.199435 12 6 0 -0.086487 10.391523 5.136530 13 6 0 -0.045265 9.172135 4.180293 14 6 0 -1.329625 8.305961 4.364291 15 6 0 -1.301499 7.077250 3.445368 16 6 0 -1.462131 7.859053 5.796983 17 6 0 -2.194837 7.254648 8.034011 18 6 0 -0.875706 7.013221 7.768944 19 6 0 2.937640 4.701794 11.323407 20 6 0 0.107759 6.425898 8.697057 21 6 0 -0.142586 6.375389 10.074523 22 6 0 0.779809 5.808007 10.939368 23 6 0 1.975766 5.288774 10.429592 24 6 0 2.242239 5.341705 9.057262 25 6 0 1.310299 5.908167 8.200316 26 6 0 0.058552 9.665423 2.742075 27 6 0 1.172731 9.356794 1.962743 28 6 0 1.261843 9.847923 0.669272 29 6 0 0.281025 10.645950 0.102854 30 6 0 -0.835393 10.960037 0.871429 31 6 0 -0.924256 10.467936 2.162697 32 1 0 4.075212 11.799046 5.903077 33 1 0 0.787050 12.529989 3.453943 34 1 0 0.981010 7.981526 5.302118 35 1 0 -2.195637 8.925337 4.117001 36 1 0 -2.751458 7.049470 8.936304 37 1 0 -1.056425 6.797215 10.478936 38 1 0 0.584981 5.771995 12.005134 39 1 0 3.171311 4.938348 8.670629 40 1 0 1.505915 5.946862 7.135011 41 1 0 1.964477 8.741323 2.369801 42 1 0 0.393648 11.009095 -0.911521 43 1 0 -1.635858 11.580322 0.485806 44 1 0 -0.933766 11.037843 4.901426 45 1 0 -0.172737 10.050791 6.169869 46 1 0 -0.412608 6.478399 3.654144 47 1 0 -2.188501 6.461707 3.609470 48 1 0 -1.281056 7.383842 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824961 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662366 4.225984 4.799452 0.000000 5 N 5.454520 3.842762 5.507806 2.825749 0.000000 6 N 5.982996 5.145353 6.084666 3.062234 1.348069 7 N 7.641292 5.263398 5.407590 4.435017 2.188806 8 N 2.555611 5.213270 7.461666 2.802785 4.380579 9 N 9.344182 12.639850 13.287751 9.062451 10.175931 10 C 7.256609 5.793932 5.982903 4.014409 2.081751 11 C 6.585799 3.959065 5.071968 3.760741 1.345452 12 C 4.073002 2.988925 5.801832 2.416362 1.449382 13 C 4.022393 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883042 2.440264 3.839912 15 C 3.722954 3.832243 5.625981 2.926275 5.026780 16 C 1.734530 4.172443 7.185793 2.959168 4.270182 17 C 1.717148 6.250083 9.558295 5.018084 5.936975 18 C 2.539682 6.280586 8.835223 4.121771 5.351784 19 C 8.189205 11.526046 12.383219 8.033201 9.180753 20 C 3.984725 7.574064 9.560232 4.805095 6.063677 21 C 4.697108 8.643134 10.905223 6.122868 7.053140 22 C 6.072070 9.875635 11.720669 7.011819 7.963781 23 C 6.755770 10.156486 11.324561 6.812854 8.006261 24 C 6.293482 9.271650 10.038036 5.661800 7.151401 25 C 4.977496 7.949640 9.082799 4.524197 6.127950 26 C 5.240010 2.369647 3.620210 2.355026 2.963590 27 C 6.417384 3.621397 2.346265 2.649522 3.586774 28 C 7.575360 4.072701 1.343409 4.035245 4.585394 29 C 7.800290 3.615524 2.349150 4.945869 5.056260 30 C 6.866663 2.344419 3.607334 4.794238 4.632929 31 C 5.546900 1.353764 4.062536 3.678430 3.622235 32 H 8.060416 6.868059 6.608903 4.737078 3.123005 33 H 6.736540 3.340917 4.872387 4.247045 2.134494 34 H 4.172147 4.769329 5.748814 0.974185 3.198331 35 H 2.833382 2.248353 6.201319 3.358069 4.124226 36 H 2.453232 7.153020 10.636124 6.081886 6.862600 37 H 4.418213 8.633263 11.409584 6.617665 7.298893 38 H 6.771840 10.729839 12.762289 8.032211 8.812240 39 H 7.120621 9.730718 9.903488 5.851753 7.482092 40 H 4.918025 7.347206 8.086029 3.675590 5.629832 41 H 6.583250 4.511924 2.586328 2.261894 3.715155 42 H 8.832761 4.506222 2.588272 5.988722 6.018585 43 H 7.288741 2.556385 4.508353 5.760336 5.363471 44 H 4.097056 2.295556 6.134618 3.359190 2.079397 45 H 3.530470 3.835713 6.740342 2.707854 2.047267 46 H 4.207427 4.673345 5.547151 2.579951 5.133469 47 H 3.481006 4.402055 6.595018 3.917282 5.940507 48 H 4.618764 3.530190 4.882207 3.304289 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473449 6.435986 0.000000 9 N 9.216473 11.328445 7.629033 0.000000 10 C 1.319505 1.359532 5.760570 10.020754 0.000000 11 C 2.201843 1.320244 5.657570 11.368143 2.088464 12 C 2.434378 3.602291 3.347294 10.005273 3.473905 13 C 3.282045 4.362160 2.970704 10.018717 4.255712 14 C 4.613882 5.856263 2.477866 10.049934 5.710589 15 C 5.707376 6.851365 3.165267 10.352094 6.720544 16 C 4.743013 6.424456 1.301486 8.885931 6.002170 17 C 6.090661 8.070371 2.308051 7.753285 7.407892 18 C 5.294602 7.395848 1.381209 6.860331 6.601802 19 C 8.289499 10.453588 6.488478 1.157837 9.175873 20 C 5.682172 7.908268 2.466497 5.386131 6.914808 21 C 6.598043 8.843876 3.731611 4.830843 7.795086 22 C 7.319665 9.573962 4.876955 3.508104 8.414755 23 C 7.231969 9.452670 5.082730 2.596118 8.233802 24 C 6.405819 8.581933 4.250848 3.508976 7.402538 25 C 5.575134 7.767236 2.869440 4.832544 6.698467 26 C 3.972934 4.258240 4.435565 11.375911 4.570066 27 C 4.316508 4.308021 5.219145 11.591244 4.643495 28 C 5.381808 4.839928 6.567651 12.920575 5.459659 29 C 6.074513 5.303192 7.225241 13.982825 6.140633 30 C 5.835840 5.258891 6.684636 13.812735 6.084568 31 C 4.852359 4.754640 5.348546 12.571428 5.347471 32 H 2.099454 2.151859 6.391974 9.754083 1.080675 33 H 3.230116 2.150396 6.132004 12.297852 3.149647 34 H 3.202240 4.960406 1.985897 8.184153 4.322204 35 H 5.108404 6.104105 3.321251 10.944204 6.143619 36 H 6.966822 8.969632 3.350734 7.705713 8.273135 37 H 6.967366 9.163673 4.068523 5.637039 8.189631 38 H 8.153257 10.391085 5.836384 3.486782 9.220612 39 H 6.658839 8.728170 4.893581 3.488468 7.534062 40 H 5.153648 7.237663 2.520652 5.648570 6.247265 41 H 4.114004 4.384577 4.988240 10.816162 4.448950 42 H 7.011310 6.010289 8.300432 14.993495 6.949068 43 H 6.632543 5.939054 7.431598 14.704141 6.858793 44 H 3.263232 3.972656 4.035497 10.906234 4.128664 45 H 2.518333 4.195766 2.731554 9.136653 3.753642 46 H 5.580335 6.866379 2.969348 9.614814 6.580056 47 H 6.621918 7.852567 3.465334 10.531994 7.697610 48 H 6.029981 6.830434 4.170202 11.310393 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956688 2.519004 1.506616 2.483366 17 C 7.215603 4.762408 4.811296 3.914166 4.678159 18 C 6.677823 4.354928 4.269539 3.669998 4.344964 19 C 10.407934 8.932850 8.939002 8.923501 9.256164 20 C 7.403241 5.333036 5.288327 4.936960 5.476358 21 C 8.391739 6.365238 6.524815 6.143526 6.766193 22 C 9.277791 7.445268 7.594946 7.343100 7.880536 23 C 9.278804 7.635931 7.630125 7.537699 7.919501 24 C 8.396255 6.804099 6.609818 6.600682 6.860287 25 C 7.412625 5.606985 5.352722 5.237719 5.549574 26 C 3.204916 2.506327 1.524001 2.531157 3.007158 27 C 3.587851 3.567803 2.536758 3.624013 3.676454 28 C 4.217587 4.697860 3.806900 4.769331 4.685517 29 C 4.521861 5.053484 4.347885 5.121483 5.139301 30 C 4.218851 4.367511 3.843107 4.414574 4.681715 31 C 3.563528 3.090530 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181407 6.616779 7.566023 33 H 1.081521 2.857831 3.534899 4.811596 5.839047 34 H 4.335970 2.641033 1.931135 2.514719 3.078162 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138686 5.719237 5.869313 4.950119 5.679219 37 H 8.627215 6.511615 6.807026 6.303954 7.043405 38 H 10.116542 8.304735 8.554899 8.274610 8.861833 39 H 8.651009 7.269127 6.959485 7.081227 7.203073 40 H 6.859447 5.126860 4.641004 4.613300 4.772087 41 H 3.896893 3.818954 2.739077 3.875389 3.820024 42 H 5.345477 6.098430 5.430804 6.173394 6.108634 43 H 4.874329 5.044108 4.688131 5.085062 5.398932 44 H 2.738726 1.091277 2.188682 2.812187 4.235756 45 H 3.312566 1.091479 2.178692 2.764585 4.187953 46 H 5.997296 4.197186 2.769113 2.164535 1.091942 47 H 6.785939 4.711034 3.502245 2.169953 1.092060 48 H 5.787808 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400320 26 C 3.861076 6.236520 5.759898 10.323082 6.779289 27 C 4.887446 7.253953 6.587899 10.602168 7.421274 28 C 6.137513 8.538917 7.937884 11.949959 8.802699 29 C 6.574838 8.974079 8.561758 12.972718 9.575970 30 C 5.854057 8.178055 7.946993 12.753244 9.093317 31 C 4.505953 6.812630 6.585394 11.492660 7.752483 32 H 6.796836 8.031560 7.134225 9.002502 7.240009 33 H 5.689139 7.595913 7.198522 11.306376 8.075371 34 H 2.495762 4.251776 3.235775 7.130285 3.835122 35 H 2.120691 4.258424 4.328405 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735486 2.724587 4.588733 2.160623 38 H 6.862042 5.069069 4.649683 2.673029 3.405686 39 H 6.185236 5.879291 4.636430 2.673536 3.405708 40 H 3.775725 4.026671 2.685352 4.598118 2.150419 41 H 4.926015 7.182853 6.340641 9.870760 6.988760 42 H 7.640072 10.040850 9.639955 13.998121 10.649516 43 H 6.487420 8.717758 8.630199 13.626614 9.850529 44 H 3.344533 5.071090 4.942025 9.817084 6.063137 45 H 2.570077 3.922031 3.504003 8.052649 4.427777 46 H 2.756712 4.791883 4.175174 8.555588 5.069961 47 H 2.695441 4.495038 4.396456 9.427590 5.581903 48 H 3.437630 5.711882 5.399774 10.230756 6.521883 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039252 9.088205 9.051447 7.958933 6.743607 27 C 8.741843 9.660646 9.427682 8.221739 7.128764 28 C 10.123717 11.046635 10.796267 9.572123 8.499450 29 C 10.855935 11.877901 11.756403 10.590694 9.437950 30 C 10.305140 11.424346 11.464044 10.394485 9.156307 31 C 8.941864 10.082099 10.177200 9.156416 7.889079 32 H 8.037838 8.492141 8.202479 7.416598 6.901051 33 H 9.087100 10.060650 10.124620 9.229636 8.163968 34 H 5.159262 6.045102 5.876346 4.760300 3.578659 35 H 6.797743 8.069431 8.394879 7.546081 6.169957 36 H 2.925088 4.245391 5.260856 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134838 8.768150 7.507109 6.515338 42 H 11.935323 12.947741 12.800235 11.615215 10.482618 43 H 11.012023 12.183268 12.308789 11.288482 10.018325 44 H 7.008949 8.169716 8.489864 7.733302 6.498621 45 H 5.362444 6.454198 6.740779 6.028651 4.845971 46 H 6.426880 7.412541 7.281911 6.126497 4.895023 47 H 6.781602 7.935086 8.076569 7.110858 5.798610 48 H 7.826541 8.927455 8.917169 7.806450 6.524505 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469481 6.254170 7.026242 7.080640 33 H 3.040264 3.527264 3.895292 3.877559 3.430226 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021553 4.969122 5.020731 4.064973 36 H 7.287512 8.327879 9.606339 10.008020 9.165481 37 H 8.326392 9.167668 10.531415 11.147404 10.472924 38 H 10.061817 10.679225 12.065367 12.865151 12.364975 39 H 8.196478 8.277241 9.579755 10.692859 10.636819 40 H 5.934682 6.204113 7.555372 8.545937 8.357399 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965440 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348281 3.695849 4.802806 5.519173 5.292195 47 H 4.008169 4.731926 5.658277 5.991896 5.437163 48 H 2.668167 3.178419 3.940011 4.283149 3.913527 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950626 4.913440 0.000000 35 H 2.795590 7.125435 4.725419 3.519427 0.000000 36 H 7.804250 8.852252 8.521350 5.292197 5.201297 37 H 9.091286 8.502382 9.252763 5.687985 6.804478 38 H 11.009233 9.259706 10.901109 7.068896 8.938570 39 H 9.471176 7.452889 9.514805 5.040358 8.089236 40 H 7.146311 6.508995 7.576582 2.788348 5.628605 41 H 3.371775 5.127272 4.112869 3.184805 4.515874 42 H 3.388295 7.785671 4.639521 6.936892 6.027643 43 H 2.134419 7.874705 3.947428 6.557148 4.532976 44 H 2.797412 5.164552 2.698688 3.628773 2.582696 45 H 4.098319 4.601374 3.800509 2.523089 3.094033 46 H 4.289826 7.314883 6.172601 2.630091 3.062831 47 H 4.443123 8.542946 6.760336 3.901373 2.515375 48 H 3.113507 7.776566 5.645941 3.729994 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305750 0.000000 38 H 4.709722 2.464664 0.000000 39 H 6.293378 4.959748 4.301510 0.000000 40 H 4.752434 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869243 10.176422 7.457848 5.543151 42 H 11.070229 12.230501 13.939289 11.678483 9.571313 43 H 9.653191 11.093984 13.090595 11.585163 9.263830 44 H 5.957463 7.007609 8.972091 8.262105 6.071165 45 H 4.828135 5.471263 7.275475 6.601024 4.537797 46 H 5.804960 6.862501 8.439977 6.354632 4.009950 47 H 5.388650 6.970203 8.868770 7.527518 5.132565 48 H 6.710744 8.106135 9.919324 8.072187 5.681479 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524329 6.482480 6.128974 4.755612 4.375887 47 H 4.897005 6.912712 6.021869 4.917777 4.847729 48 H 3.518094 5.185998 4.624896 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115287648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000003213 -0.000001457 2 9 -0.000001011 -0.000001379 -0.000000300 3 9 0.000001250 0.000003259 0.000001048 4 8 0.000000485 0.000000989 0.000000255 5 7 -0.000002090 0.000000849 0.000001065 6 7 -0.000002311 0.000001505 0.000001320 7 7 -0.000003144 0.000002401 0.000002039 8 7 0.000000553 -0.000000936 -0.000000547 9 7 0.000001243 0.000001213 0.000000151 10 6 -0.000002836 0.000002425 0.000001931 11 6 -0.000002747 0.000001294 0.000001392 12 6 -0.000001529 -0.000000252 0.000000371 13 6 -0.000000061 -0.000000003 0.000000006 14 6 0.000000607 -0.000001157 -0.000000717 15 6 0.000002069 -0.000000912 -0.000001029 16 6 0.000000572 -0.000001740 -0.000000846 17 6 0.000000143 -0.000003005 -0.000001337 18 6 0.000000495 -0.000001669 -0.000000962 19 6 0.000001134 0.000000682 -0.000000000 20 6 0.000000591 -0.000001083 -0.000000628 21 6 0.000000098 -0.000001690 -0.000000776 22 6 0.000000257 -0.000001098 -0.000000569 23 6 0.000000918 0.000000118 -0.000000246 24 6 0.000001427 0.000000728 -0.000000131 25 6 0.000001233 0.000000140 -0.000000335 26 6 0.000000033 0.000000490 0.000000220 27 6 0.000000633 0.000001677 0.000000530 28 6 0.000000673 0.000002123 0.000000735 29 6 0.000000210 0.000001399 0.000000552 30 6 -0.000000366 0.000000216 0.000000207 31 6 -0.000000447 -0.000000196 0.000000030 32 1 -0.000003049 0.000003182 0.000002338 33 1 -0.000002762 0.000000934 0.000001256 34 1 0.000000541 0.000000596 0.000000117 35 1 0.000000156 -0.000001862 -0.000000866 36 1 -0.000000043 -0.000003670 -0.000001592 37 1 -0.000000430 -0.000002598 -0.000001014 38 1 -0.000000115 -0.000001564 -0.000000645 39 1 0.000001930 0.000001658 0.000000133 40 1 0.000001628 0.000000599 -0.000000230 41 1 0.000001004 0.000002265 0.000000686 42 1 0.000000272 0.000001775 0.000000696 43 1 -0.000000765 -0.000000392 0.000000065 44 1 -0.000002015 -0.000000980 0.000000193 45 1 -0.000001607 -0.000000624 0.000000209 46 1 0.000002495 -0.000000168 -0.000000845 47 1 0.000002529 -0.000001735 -0.000001538 48 1 0.000002188 -0.000000594 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001381 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 0.000000040 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -9.09D-13 DEPred=-8.07D-12 R= 1.13D-01 Trust test= 1.13D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00156 0.00256 0.00287 0.00330 0.00676 Eigenvalues --- 0.00833 0.00990 0.01275 0.01392 0.01640 Eigenvalues --- 0.01726 0.01809 0.01893 0.02090 0.02101 Eigenvalues --- 0.02151 0.02159 0.02192 0.02197 0.02205 Eigenvalues --- 0.02207 0.02211 0.02225 0.02233 0.02240 Eigenvalues --- 0.02248 0.02266 0.02270 0.02289 0.02421 Eigenvalues --- 0.02489 0.02514 0.02893 0.03724 0.04523 Eigenvalues --- 0.04806 0.05104 0.05299 0.05470 0.05561 Eigenvalues --- 0.05664 0.05964 0.06679 0.06820 0.07219 Eigenvalues --- 0.07677 0.08408 0.08632 0.09487 0.12714 Eigenvalues --- 0.14976 0.15459 0.15873 0.15956 0.15982 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16015 0.16051 0.16211 0.16997 0.17336 Eigenvalues --- 0.18916 0.19790 0.20932 0.21940 0.22029 Eigenvalues --- 0.22623 0.22941 0.23263 0.23591 0.23968 Eigenvalues --- 0.24509 0.24674 0.24708 0.24886 0.25013 Eigenvalues --- 0.25067 0.25133 0.25753 0.25952 0.26376 Eigenvalues --- 0.28207 0.29375 0.29695 0.30550 0.31346 Eigenvalues --- 0.33213 0.34107 0.34296 0.34563 0.34599 Eigenvalues --- 0.34706 0.34902 0.34995 0.35363 0.35448 Eigenvalues --- 0.35496 0.35527 0.35545 0.35588 0.35609 Eigenvalues --- 0.35675 0.35803 0.36087 0.36328 0.37389 Eigenvalues --- 0.38820 0.39338 0.40219 0.42369 0.42553 Eigenvalues --- 0.42997 0.43722 0.45822 0.46028 0.46459 Eigenvalues --- 0.46911 0.46959 0.47353 0.47645 0.47723 Eigenvalues --- 0.48054 0.49458 0.50399 0.51246 0.52383 Eigenvalues --- 0.52876 0.53626 0.54174 0.56233 0.60158 Eigenvalues --- 0.65094 0.68226 1.30523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.17088897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57822 0.42178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15242 0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 0.00000 -0.00000 1.91085 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 -0.00000 0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 -0.00000 0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 0.00000 -0.00000 0.00000 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0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.197868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963104 7.944645 6.662054 2 9 0 -2.015813 10.801262 2.890762 3 9 0 2.345758 9.537587 -0.061184 4 8 0 1.107317 8.410642 4.436704 5 7 0 1.135631 11.166857 5.059068 6 7 0 2.179991 10.896513 5.867473 7 7 0 2.709428 12.546131 4.417480 8 7 0 -0.482217 7.355779 6.490055 9 7 0 3.711437 4.228797 12.043197 10 6 0 3.096568 11.747784 5.447573 11 6 0 1.470218 12.146306 4.199435 12 6 0 -0.086484 10.391522 5.136531 13 6 0 -0.045265 9.172135 4.180293 14 6 0 -1.329626 8.305962 4.364291 15 6 0 -1.301502 7.077251 3.445367 16 6 0 -1.462132 7.859052 5.796982 17 6 0 -2.194839 7.254643 8.034010 18 6 0 -0.875707 7.013220 7.768944 19 6 0 2.937640 4.701799 11.323410 20 6 0 0.107759 6.425897 8.697057 21 6 0 -0.142589 6.375386 10.074522 22 6 0 0.779807 5.808005 10.939368 23 6 0 1.975766 5.288777 10.429594 24 6 0 2.242242 5.341711 9.057264 25 6 0 1.310301 5.908172 8.200318 26 6 0 0.058552 9.665423 2.742075 27 6 0 1.172731 9.356794 1.962742 28 6 0 1.261843 9.847923 0.669272 29 6 0 0.281025 10.645952 0.102854 30 6 0 -0.835392 10.960039 0.871431 31 6 0 -0.924255 10.467938 2.162699 32 1 0 4.075216 11.799044 5.903072 33 1 0 0.787049 12.529989 3.453944 34 1 0 0.981010 7.981524 5.302117 35 1 0 -2.195637 8.925339 4.117002 36 1 0 -2.751460 7.049463 8.936301 37 1 0 -1.056429 6.797207 10.478935 38 1 0 0.584977 5.771990 12.005134 39 1 0 3.171315 4.938358 8.670632 40 1 0 1.505919 5.946869 7.135013 41 1 0 1.964476 8.741321 2.369799 42 1 0 0.393648 11.009097 -0.911520 43 1 0 -1.635857 11.580325 0.485809 44 1 0 -0.933764 11.037842 4.901428 45 1 0 -0.172732 10.050789 6.169870 46 1 0 -0.412611 6.478399 3.654142 47 1 0 -2.188505 6.461709 3.609469 48 1 0 -1.281059 7.383844 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824963 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662367 4.225984 4.799452 0.000000 5 N 5.454525 3.842761 5.507805 2.825749 0.000000 6 N 5.983002 5.145352 6.084663 3.062235 1.348069 7 N 7.641296 5.263396 5.407589 4.435020 2.188806 8 N 2.555611 5.213270 7.461666 2.802785 4.380578 9 N 9.344182 12.639848 13.287753 9.062451 10.175928 10 C 7.256615 5.793930 5.982900 4.014411 2.081751 11 C 6.585803 3.959063 5.071968 3.760742 1.345452 12 C 4.073005 2.988925 5.801832 2.416362 1.449382 13 C 4.022395 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883042 2.440265 3.839912 15 C 3.722952 3.832243 5.625981 2.926275 5.026780 16 C 1.734530 4.172443 7.185793 2.959168 4.270183 17 C 1.717148 6.250084 9.558296 5.018085 5.936979 18 C 2.539682 6.280586 8.835223 4.121771 5.351785 19 C 8.189205 11.526044 12.383220 8.033201 9.180751 20 C 3.984725 7.574064 9.560232 4.805095 6.063677 21 C 4.697108 8.643134 10.905225 6.122870 7.053142 22 C 6.072070 9.875635 11.720671 7.011821 7.963782 23 C 6.755770 10.156485 11.324562 6.812854 8.006260 24 C 6.293483 9.271649 10.038037 5.661799 7.151397 25 C 4.977496 7.949638 9.082799 4.524196 6.127946 26 C 5.240011 2.369647 3.620210 2.355026 2.963589 27 C 6.417385 3.621397 2.346265 2.649522 3.586773 28 C 7.575360 4.072701 1.343409 4.035245 4.585393 29 C 7.800291 3.615524 2.349150 4.945869 5.056258 30 C 6.866664 2.344419 3.607334 4.794238 4.632927 31 C 5.546901 1.353764 4.062536 3.678430 3.622233 32 H 8.060422 6.868057 6.608900 4.737080 3.123005 33 H 6.736542 3.340914 4.872389 4.247047 2.134494 34 H 4.172149 4.769329 5.748814 0.974185 3.198331 35 H 2.833382 2.248353 6.201319 3.358069 4.124226 36 H 2.453232 7.153022 10.636124 6.081887 6.862605 37 H 4.418212 8.633263 11.409586 6.617668 7.298898 38 H 6.771839 10.729839 12.762292 8.032213 8.812243 39 H 7.120621 9.730716 9.903487 5.851751 7.482085 40 H 4.918025 7.347204 8.086028 3.675587 5.629826 41 H 6.583251 4.511924 2.586328 2.261894 3.715155 42 H 8.832761 4.506222 2.588272 5.988722 6.018584 43 H 7.288742 2.556385 4.508353 5.760336 5.363469 44 H 4.097059 2.295556 6.134619 3.359190 2.079397 45 H 3.530476 3.835714 6.740341 2.707854 2.047267 46 H 4.207425 4.673344 5.547151 2.579951 5.133469 47 H 3.481003 4.402054 6.595018 3.917282 5.940508 48 H 4.618762 3.530189 4.882207 3.304289 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473450 6.435986 0.000000 9 N 9.216471 11.328444 7.629033 0.000000 10 C 1.319505 1.359532 5.760571 10.020753 0.000000 11 C 2.201843 1.320244 5.657570 11.368141 2.088464 12 C 2.434378 3.602291 3.347293 10.005270 3.473905 13 C 3.282045 4.362160 2.970703 10.018716 4.255712 14 C 4.613883 5.856263 2.477866 10.049935 5.710589 15 C 5.707376 6.851365 3.165269 10.352098 6.720545 16 C 4.743015 6.424457 1.301486 8.885931 6.002172 17 C 6.090668 8.070376 2.308051 7.753285 7.407898 18 C 5.294605 7.395851 1.381209 6.860331 6.601805 19 C 8.289497 10.453588 6.488478 1.157837 9.175872 20 C 5.682174 7.908270 2.466498 5.386131 6.914811 21 C 6.598048 8.843881 3.731612 4.830843 7.795092 22 C 7.319669 9.573965 4.876956 3.508104 8.414759 23 C 7.231968 9.452670 5.082730 2.596118 8.233802 24 C 6.405815 8.581930 4.250848 3.508976 7.402534 25 C 5.575130 7.767234 2.869440 4.832544 6.698465 26 C 3.972933 4.258240 4.435565 11.375911 4.570065 27 C 4.316506 4.308021 5.219145 11.591245 4.643494 28 C 5.381805 4.839927 6.567651 12.920576 5.459657 29 C 6.074510 5.303189 7.225241 13.982825 6.140630 30 C 5.835838 5.258888 6.684636 13.812735 6.084565 31 C 4.852357 4.754638 5.348546 12.571427 5.347469 32 H 2.099454 2.151859 6.391975 9.754082 1.080675 33 H 3.230116 2.150396 6.132002 12.297850 3.149647 34 H 3.202240 4.960408 1.985897 8.184153 4.322205 35 H 5.108404 6.104104 3.321251 10.944204 6.143619 36 H 6.966829 8.969638 3.350734 7.705713 8.273142 37 H 6.967374 9.163680 4.068523 5.637039 8.189639 38 H 8.153262 10.391090 5.836384 3.486782 9.220618 39 H 6.658831 8.728164 4.893581 3.488468 7.534055 40 H 5.153640 7.237657 2.520652 5.648570 6.247259 41 H 4.114003 4.384579 4.988240 10.816163 4.448949 42 H 7.011307 6.010287 8.300433 14.993495 6.949065 43 H 6.632541 5.939050 7.431598 14.704141 6.858789 44 H 3.263232 3.972655 4.035494 10.906230 4.128664 45 H 2.518333 4.195766 2.731552 9.136648 3.753642 46 H 5.580336 6.866381 2.969351 9.614819 6.580058 47 H 6.621919 7.852568 3.465336 10.531998 7.697611 48 H 6.029981 6.830433 4.170204 11.310397 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956689 2.519005 1.506616 2.483366 17 C 7.215607 4.762410 4.811297 3.914166 4.678158 18 C 6.677825 4.354928 4.269539 3.669998 4.344964 19 C 10.407932 8.932847 8.939001 8.923501 9.256168 20 C 7.403242 5.333035 5.288327 4.936960 5.476360 21 C 8.391742 6.365238 6.524816 6.143527 6.766195 22 C 9.277793 7.445268 7.594947 7.343101 7.880538 23 C 9.278802 7.635928 7.630124 7.537699 7.919504 24 C 8.396252 6.804094 6.609817 6.600683 6.860291 25 C 7.412622 5.606980 5.352720 5.237720 5.549578 26 C 3.204915 2.506327 1.524001 2.531157 3.007158 27 C 3.587851 3.567803 2.536758 3.624013 3.676454 28 C 4.217586 4.697860 3.806900 4.769331 4.685516 29 C 4.521859 5.053484 4.347885 5.121483 5.139300 30 C 4.218848 4.367511 3.843107 4.414574 4.681715 31 C 3.563526 3.090530 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181407 6.616780 7.566025 33 H 1.081521 2.857831 3.534899 4.811595 5.839047 34 H 4.335971 2.641033 1.931135 2.514719 3.078163 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138691 5.719240 5.869314 4.950119 5.679217 37 H 8.627220 6.511618 6.807028 6.303954 7.043405 38 H 10.116546 8.304736 8.554900 8.274611 8.861834 39 H 8.651003 7.269121 6.959482 7.081228 7.203078 40 H 6.859441 5.126853 4.641001 4.613300 4.772092 41 H 3.896894 3.818954 2.739077 3.875389 3.820024 42 H 5.345475 6.098430 5.430804 6.173394 6.108634 43 H 4.874326 5.044108 4.688131 5.085062 5.398931 44 H 2.738726 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187954 46 H 5.997297 4.197186 2.769114 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169953 1.092060 48 H 5.787807 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400320 26 C 3.861077 6.236521 5.759898 10.323082 6.779289 27 C 4.887446 7.253954 6.587899 10.602169 7.421275 28 C 6.137513 8.538917 7.937884 11.949960 8.802699 29 C 6.574839 8.974079 8.561758 12.972718 9.575970 30 C 5.854057 8.178056 7.946993 12.753243 9.093317 31 C 4.505953 6.812631 6.585394 11.492659 7.752483 32 H 6.796838 8.031567 7.134230 9.002502 7.240012 33 H 5.689138 7.595915 7.198522 11.306374 8.075370 34 H 2.495763 4.251777 3.235776 7.130285 3.835122 35 H 2.120691 4.258424 4.328405 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735486 2.724586 4.588733 2.160623 38 H 6.862042 5.069069 4.649683 2.673029 3.405686 39 H 6.185236 5.879292 4.636430 2.673536 3.405708 40 H 3.775725 4.026671 2.685352 4.598118 2.150419 41 H 4.926015 7.182854 6.340642 9.870761 6.988761 42 H 7.640072 10.040851 9.639956 13.998122 10.649517 43 H 6.487420 8.717759 8.630199 13.626614 9.850529 44 H 3.344532 5.071091 4.942024 9.817080 6.063134 45 H 2.570079 3.922036 3.504003 8.052645 4.427775 46 H 2.756712 4.791882 4.175175 8.555592 5.069964 47 H 2.695441 4.495036 4.396457 9.427594 5.581905 48 H 3.437630 5.711881 5.399775 10.230760 6.521885 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039253 9.088206 9.051446 7.958932 6.743606 27 C 8.741844 9.660647 9.427683 8.221738 7.128764 28 C 10.123719 11.046637 10.796267 9.572123 8.499450 29 C 10.855936 11.877902 11.756403 10.590694 9.437949 30 C 10.305140 11.424346 11.464044 10.394484 9.156307 31 C 8.941864 10.082099 10.177199 9.156415 7.889078 32 H 8.037845 8.492147 8.202480 7.416594 6.901049 33 H 9.087102 10.060651 10.124618 9.229632 8.163965 34 H 5.159264 6.045103 5.876346 4.760299 3.578658 35 H 6.797743 8.069431 8.394879 7.546081 6.169957 36 H 2.925087 4.245390 5.260856 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330674 9.134840 8.768151 7.507109 6.515338 42 H 11.935324 12.947742 12.800235 11.615215 10.482618 43 H 11.012024 12.183268 12.308788 11.288481 10.018324 44 H 7.008948 8.169714 8.489860 7.733297 6.498616 45 H 5.362444 6.454197 6.740775 6.028645 4.845966 46 H 6.426882 7.412544 7.281916 6.126502 4.895028 47 H 6.781603 7.935088 8.076573 7.110864 5.798615 48 H 7.826542 8.927457 8.917172 7.806454 6.524509 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469479 6.254167 7.026238 7.080636 33 H 3.040264 3.527265 3.895293 3.877558 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021553 4.969122 5.020732 4.064973 36 H 7.287513 8.327879 9.606339 10.008021 9.165482 37 H 8.326394 9.167670 10.531417 11.147406 10.472925 38 H 10.061818 10.679227 12.065369 12.865152 12.364976 39 H 8.196476 8.277240 9.579753 10.692858 10.636817 40 H 5.934680 6.204111 7.555370 8.545935 8.357397 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914035 4.965441 4.031949 45 H 3.457134 4.471221 5.688210 6.113002 5.416577 46 H 3.348281 3.695849 4.802805 5.519173 5.292195 47 H 4.008169 4.731926 5.658277 5.991895 5.437163 48 H 2.668167 3.178419 3.940011 4.283149 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434889 4.950628 4.913440 0.000000 35 H 2.795590 7.125435 4.725417 3.519427 0.000000 36 H 7.804251 8.852260 8.521353 5.292199 5.201297 37 H 9.091288 8.502392 9.252767 5.687988 6.804478 38 H 11.009234 9.259714 10.901111 7.068897 8.938570 39 H 9.471174 7.452881 9.514800 5.040356 8.089236 40 H 7.146309 6.508988 7.576577 2.788344 5.628605 41 H 3.371775 5.127271 4.112871 3.184805 4.515874 42 H 3.388295 7.785667 4.639520 6.936892 6.027643 43 H 2.134419 7.874702 3.947424 6.557148 4.532976 44 H 2.797413 5.164552 2.698687 3.628772 2.582695 45 H 4.098319 4.601374 3.800509 2.523088 3.094034 46 H 4.289826 7.314885 6.172601 2.630093 3.062831 47 H 4.443123 8.542948 6.760335 3.901374 2.515375 48 H 3.113507 7.776566 5.645940 3.729995 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305749 0.000000 38 H 4.709722 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869246 10.176424 7.457847 5.543149 42 H 11.070230 12.230502 13.939291 11.678482 9.571311 43 H 9.653191 11.093986 13.090596 11.585161 9.263828 44 H 5.957464 7.007610 8.972090 8.262098 6.071158 45 H 4.828140 5.471266 7.275475 6.601016 4.537790 46 H 5.804958 6.862502 8.439980 6.354638 4.009957 47 H 5.388647 6.970202 8.868771 7.527525 5.132572 48 H 6.710742 8.106135 9.919326 8.072192 5.681484 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962652 4.503878 0.000000 45 H 4.552241 7.168348 6.065374 1.778310 0.000000 46 H 3.524329 6.482480 6.128974 4.755612 4.375888 47 H 4.897005 6.912712 6.021869 4.917776 4.847730 48 H 3.518094 5.185997 4.624896 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114861618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3296 1948. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 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 -0.000000085 -0.000003231 -0.000001441 2 9 -0.000001007 -0.000001376 -0.000000293 3 9 0.000001244 0.000003269 0.000001065 4 8 0.000000506 0.000000966 0.000000284 5 7 -0.000002111 0.000000783 0.000001041 6 7 -0.000002358 0.000001583 0.000001364 7 7 -0.000003084 0.000002350 0.000001953 8 7 0.000000559 -0.000001015 -0.000000541 9 7 0.000001250 0.000001191 0.000000145 10 6 -0.000002836 0.000002442 0.000001955 11 6 -0.000002768 0.000001319 0.000001472 12 6 -0.000001464 -0.000000247 0.000000338 13 6 -0.000000103 -0.000000024 0.000000058 14 6 0.000000613 -0.000001146 -0.000000749 15 6 0.000002053 -0.000000902 -0.000001022 16 6 0.000000645 -0.000001729 -0.000000781 17 6 0.000000145 -0.000002932 -0.000001277 18 6 0.000000530 -0.000001654 -0.000001095 19 6 0.000001091 0.000000718 -0.000000022 20 6 0.000000566 -0.000001078 -0.000000633 21 6 0.000000097 -0.000001661 -0.000000775 22 6 0.000000261 -0.000001084 -0.000000558 23 6 0.000000952 0.000000094 -0.000000229 24 6 0.000001407 0.000000716 -0.000000143 25 6 0.000001245 0.000000120 -0.000000341 26 6 0.000000022 0.000000489 0.000000207 27 6 0.000000661 0.000001677 0.000000532 28 6 0.000000672 0.000002133 0.000000690 29 6 0.000000200 0.000001398 0.000000570 30 6 -0.000000355 0.000000195 0.000000208 31 6 -0.000000480 -0.000000195 -0.000000003 32 1 -0.000003051 0.000003186 0.000002341 33 1 -0.000002755 0.000000947 0.000001240 34 1 0.000000523 0.000000607 0.000000101 35 1 0.000000156 -0.000001861 -0.000000877 36 1 -0.000000055 -0.000003661 -0.000001584 37 1 -0.000000417 -0.000002586 -0.000001006 38 1 -0.000000113 -0.000001550 -0.000000639 39 1 0.000001923 0.000001638 0.000000128 40 1 0.000001623 0.000000584 -0.000000225 41 1 0.000001010 0.000002272 0.000000698 42 1 0.000000274 0.000001772 0.000000700 43 1 -0.000000768 -0.000000402 0.000000068 44 1 -0.000002025 -0.000000971 0.000000181 45 1 -0.000001635 -0.000000651 0.000000207 46 1 0.000002513 -0.000000171 -0.000000838 47 1 0.000002537 -0.000001727 -0.000001533 48 1 0.000002192 -0.000000594 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000024 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= -6.09D-11 DEPred=-3.20D-12 R= 1.91D+01 Trust test= 1.91D+01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00282 0.00313 0.00365 0.00691 Eigenvalues --- 0.00867 0.01001 0.01275 0.01313 0.01638 Eigenvalues --- 0.01716 0.01806 0.01895 0.02096 0.02102 Eigenvalues --- 0.02151 0.02159 0.02192 0.02195 0.02202 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02241 Eigenvalues --- 0.02247 0.02266 0.02271 0.02293 0.02425 Eigenvalues --- 0.02490 0.02512 0.02887 0.03659 0.04533 Eigenvalues --- 0.04814 0.05127 0.05283 0.05441 0.05562 Eigenvalues --- 0.05663 0.05944 0.06695 0.06845 0.07149 Eigenvalues --- 0.07648 0.08473 0.08597 0.09476 0.12707 Eigenvalues --- 0.15237 0.15548 0.15852 0.15953 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16017 0.16043 0.16172 0.17196 0.17321 Eigenvalues --- 0.18910 0.19531 0.21149 0.22010 0.22050 Eigenvalues --- 0.22729 0.22932 0.23178 0.23597 0.24004 Eigenvalues --- 0.24565 0.24694 0.24796 0.24917 0.25009 Eigenvalues --- 0.25061 0.25140 0.25739 0.25958 0.26614 Eigenvalues --- 0.28041 0.29399 0.29652 0.30543 0.31501 Eigenvalues --- 0.33189 0.34119 0.34427 0.34582 0.34597 Eigenvalues --- 0.34694 0.34907 0.34953 0.35366 0.35443 Eigenvalues --- 0.35495 0.35525 0.35543 0.35585 0.35603 Eigenvalues --- 0.35677 0.35800 0.36084 0.36346 0.37506 Eigenvalues --- 0.38785 0.39369 0.40109 0.42324 0.42553 Eigenvalues --- 0.43167 0.43769 0.45829 0.46069 0.46530 Eigenvalues --- 0.46855 0.46960 0.47346 0.47405 0.47674 Eigenvalues --- 0.48058 0.49276 0.50415 0.51148 0.52295 Eigenvalues --- 0.53038 0.53625 0.54132 0.56247 0.60139 Eigenvalues --- 0.65128 0.68179 1.30386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.04787669D-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= 1.38169678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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-3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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=-2.502447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.944652 6.662058 2 9 0 -2.015817 10.801258 2.890755 3 9 0 2.345760 9.537584 -0.061182 4 8 0 1.107315 8.410649 4.436707 5 7 0 1.135628 11.166859 5.059071 6 7 0 2.179978 10.896518 5.867488 7 7 0 2.709438 12.546120 4.417485 8 7 0 -0.482217 7.355782 6.490056 9 7 0 3.711440 4.228788 12.043189 10 6 0 3.096563 11.747782 5.447590 11 6 0 1.470228 12.146300 4.199432 12 6 0 -0.086490 10.391529 5.136527 13 6 0 -0.045268 9.172139 4.180292 14 6 0 -1.329627 8.305964 4.364292 15 6 0 -1.301501 7.077252 3.445370 16 6 0 -1.462132 7.859056 5.796984 17 6 0 -2.194836 7.254651 8.034013 18 6 0 -0.875705 7.013224 7.768945 19 6 0 2.937642 4.701792 11.323403 20 6 0 0.107760 6.425900 8.697057 21 6 0 -0.142588 6.375381 10.074522 22 6 0 0.779807 5.807997 10.939365 23 6 0 1.975768 5.288774 10.429590 24 6 0 2.242245 5.341715 9.057260 25 6 0 1.310304 5.908179 8.200316 26 6 0 0.058549 9.665423 2.742074 27 6 0 1.172730 9.356794 1.962743 28 6 0 1.261843 9.847920 0.669271 29 6 0 0.281024 10.645945 0.102851 30 6 0 -0.835395 10.960032 0.871424 31 6 0 -0.924258 10.467934 2.162694 32 1 0 4.075207 11.799041 5.903097 33 1 0 0.787068 12.529979 3.453931 34 1 0 0.981007 7.981531 5.302120 35 1 0 -2.195640 8.925339 4.117002 36 1 0 -2.751457 7.049474 8.936306 37 1 0 -1.056430 6.797198 10.478935 38 1 0 0.584977 5.771977 12.005130 39 1 0 3.171320 4.938366 8.670627 40 1 0 1.505924 5.946881 7.135012 41 1 0 1.964476 8.741324 2.369803 42 1 0 0.393647 11.009088 -0.911524 43 1 0 -1.635860 11.580316 0.485800 44 1 0 -0.933767 11.037850 4.901417 45 1 0 -0.172746 10.050799 6.169866 46 1 0 -0.412609 6.478402 3.654145 47 1 0 -2.188503 6.461708 3.609474 48 1 0 -1.281060 7.383843 2.397178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824964 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662365 4.225984 4.799452 0.000000 5 N 5.454519 3.842768 5.507808 2.825745 0.000000 6 N 5.982988 5.145359 6.084678 3.062236 1.348069 7 N 7.641292 5.263410 5.407588 4.435007 2.188806 8 N 2.555611 5.213272 7.461664 2.802784 4.380576 9 N 9.344182 12.639853 13.287746 9.062450 10.175930 10 C 7.256603 5.793941 5.982913 4.014405 2.081751 11 C 6.585803 3.959076 5.071961 3.760731 1.345452 12 C 4.073003 2.988926 5.801831 2.416362 1.449382 13 C 4.022393 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883042 2.440264 3.839912 15 C 3.722954 3.832241 5.625981 2.926276 5.026780 16 C 1.734530 4.172444 7.185792 2.959166 4.270180 17 C 1.717148 6.250086 9.558294 5.018082 5.936973 18 C 2.539682 6.280589 8.835221 4.121769 5.351781 19 C 8.189205 11.526049 12.383214 8.033200 9.180752 20 C 3.984725 7.574067 9.560229 4.805093 6.063675 21 C 4.697108 8.643141 10.905223 6.122869 7.053145 22 C 6.072070 9.875642 11.720669 7.011820 7.963785 23 C 6.755770 10.156489 11.324557 6.812852 8.006260 24 C 6.293483 9.271650 10.038029 5.661796 7.151393 25 C 4.977496 7.949639 9.082792 4.524192 6.127941 26 C 5.240011 2.369646 3.620210 2.355026 2.963593 27 C 6.417385 3.621397 2.346265 2.649522 3.586775 28 C 7.575361 4.072701 1.343409 4.035245 4.585397 29 C 7.800292 3.615524 2.349150 4.945869 5.056265 30 C 6.866666 2.344419 3.607334 4.794238 4.632935 31 C 5.546902 1.353764 4.062536 3.678430 3.622241 32 H 8.060406 6.868068 6.608918 4.737076 3.123005 33 H 6.736548 3.340929 4.872368 4.247033 2.134494 34 H 4.172145 4.769329 5.748814 0.974185 3.198327 35 H 2.833382 2.248353 6.201321 3.358069 4.124227 36 H 2.453231 7.153024 10.636123 6.081884 6.862597 37 H 4.418213 8.633273 11.409587 6.617668 7.298903 38 H 6.771839 10.729848 12.762290 8.032214 8.812248 39 H 7.120621 9.730715 9.903477 5.851747 7.482079 40 H 4.918026 7.347201 8.086018 3.675580 5.629816 41 H 6.583250 4.511924 2.586328 2.261894 3.715154 42 H 8.832762 4.506222 2.588272 5.988722 6.018591 43 H 7.288744 2.556385 4.508353 5.760336 5.363478 44 H 4.097064 2.295555 6.134614 3.359190 2.079397 45 H 3.530467 3.835710 6.740343 2.707857 2.047267 46 H 4.207428 4.673342 5.547148 2.579951 5.133467 47 H 3.481006 4.402053 6.595018 3.917282 5.940507 48 H 4.618764 3.530186 4.882208 3.304291 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473442 6.435979 0.000000 9 N 9.216468 11.328432 7.629033 0.000000 10 C 1.319505 1.359532 5.760561 10.020742 0.000000 11 C 2.201843 1.320244 5.657567 11.368138 2.088464 12 C 2.434378 3.602291 3.347297 10.005280 3.473904 13 C 3.282047 4.362157 2.970704 10.018718 4.255712 14 C 4.613881 5.856262 2.477866 10.049934 5.710587 15 C 5.707376 6.851362 3.165267 10.352092 6.720543 16 C 4.743007 6.424452 1.301486 8.885931 6.002163 17 C 6.090651 8.070367 2.308050 7.753285 7.407882 18 C 5.294593 7.395842 1.381209 6.860331 6.601791 19 C 8.289493 10.453577 6.488478 1.157837 9.175860 20 C 5.682163 7.908259 2.466497 5.386131 6.914796 21 C 6.598040 8.843876 3.731612 4.830843 7.795081 22 C 7.319663 9.573960 4.876956 3.508105 8.414749 23 C 7.231962 9.452658 5.082730 2.596118 8.233789 24 C 6.405807 8.581913 4.250847 3.508976 7.402517 25 C 5.575119 7.767217 2.869439 4.832544 6.698447 26 C 3.972942 4.258242 4.435565 11.375911 4.570072 27 C 4.316518 4.308019 5.219144 11.591242 4.643502 28 C 5.381820 4.839930 6.567650 12.920572 5.459670 29 C 6.074525 5.303200 7.225240 13.982823 6.140647 30 C 5.835851 5.258903 6.684637 13.812736 6.084582 31 C 4.852367 4.754649 5.348547 12.571429 5.347482 32 H 2.099454 2.151859 6.391963 9.754065 1.080675 33 H 3.230116 2.150396 6.132002 12.297848 3.149647 34 H 3.202237 4.960396 1.985894 8.184152 4.322197 35 H 5.108403 6.104108 3.321251 10.944205 6.143619 36 H 6.966810 8.969629 3.350734 7.705713 8.273124 37 H 6.967367 9.163681 4.068525 5.637039 8.189632 38 H 8.153258 10.391088 5.836385 3.486783 9.220610 39 H 6.658823 8.728143 4.893580 3.488467 7.534036 40 H 5.153628 7.237635 2.520650 5.648570 6.247238 41 H 4.114013 4.384569 4.988238 10.816158 4.448953 42 H 7.011323 6.010299 8.300432 14.993492 6.949083 43 H 6.632554 5.939069 7.431599 14.704143 6.858807 44 H 3.263231 3.972658 4.035504 10.906245 4.128664 45 H 2.518330 4.195766 2.731558 9.136664 3.753641 46 H 5.580335 6.866372 2.969348 9.614811 6.580053 47 H 6.621918 7.852565 3.465333 10.531990 7.697608 48 H 6.029985 6.830433 4.170202 11.310391 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434277 2.956689 2.519004 1.506616 2.483366 17 C 7.215604 4.762410 4.811296 3.914166 4.678158 18 C 6.677821 4.354931 4.269539 3.669998 4.344963 19 C 10.407928 8.932856 8.939003 8.923501 9.256163 20 C 7.403238 5.333040 5.288327 4.936960 5.476357 21 C 8.391744 6.365248 6.524819 6.143528 6.766191 22 C 9.277794 7.445278 7.594950 7.343102 7.880534 23 C 9.278799 7.635937 7.630126 7.537699 7.919499 24 C 8.396242 6.804100 6.609816 6.600681 6.860287 25 C 7.412612 5.606984 5.352719 5.237718 5.549574 26 C 3.204915 2.506327 1.524001 2.531157 3.007157 27 C 3.587844 3.567803 2.536758 3.624014 3.676454 28 C 4.217583 4.697860 3.806900 4.769332 4.685516 29 C 4.521863 5.053483 4.347885 5.121484 5.139299 30 C 4.218857 4.367511 3.843107 4.414575 4.681713 31 C 3.563534 3.090530 2.553902 3.112150 3.644763 32 H 3.131930 4.459646 5.181408 6.616777 7.566023 33 H 1.081521 2.857832 3.534894 4.811596 5.839043 34 H 4.335961 2.641034 1.931135 2.514718 3.078162 35 H 4.880570 2.763631 2.165413 1.093049 2.160093 36 H 8.138688 5.719239 5.869313 4.950119 5.679218 37 H 8.627227 6.511630 6.807032 6.303957 7.043403 38 H 10.116551 8.304748 8.554905 8.274612 8.861830 39 H 8.650989 7.269125 6.959481 7.081226 7.203073 40 H 6.859425 5.126853 4.640997 4.613297 4.772088 41 H 3.896882 3.818953 2.739077 3.875390 3.820025 42 H 5.345479 6.098429 5.430804 6.173394 6.108633 43 H 4.874339 5.044108 4.688131 5.085062 5.398929 44 H 2.738728 1.091277 2.188682 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764583 4.187952 46 H 5.997289 4.197186 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169953 1.092060 48 H 5.787806 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501997 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722535 1.400320 26 C 3.861076 6.236521 5.759898 10.323082 6.779289 27 C 4.887446 7.253953 6.587897 10.602166 7.421273 28 C 6.137512 8.538917 7.937883 11.949957 8.802697 29 C 6.574839 8.974079 8.561758 12.972717 9.575969 30 C 5.854058 8.178057 7.946994 12.753244 9.093317 31 C 4.505954 6.812632 6.585396 11.492661 7.752484 32 H 6.796828 8.031546 7.134211 9.002483 7.239993 33 H 5.689140 7.595919 7.198524 11.306373 8.075371 34 H 2.495760 4.251773 3.235772 7.130284 3.835120 35 H 2.120692 4.258424 4.328406 9.804139 5.703486 36 H 3.489000 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735484 2.724587 4.588733 2.160623 38 H 6.862043 5.069068 4.649683 2.673029 3.405687 39 H 6.185234 5.879292 4.636429 2.673536 3.405708 40 H 3.775723 4.026672 2.685352 4.598117 2.150419 41 H 4.926014 7.182852 6.340639 9.870756 6.988757 42 H 7.640073 10.040851 9.639955 13.998119 10.649516 43 H 6.487421 8.717761 8.630201 13.626616 9.850531 44 H 3.344539 5.071099 4.942034 9.817094 6.063147 45 H 2.570076 3.922032 3.504007 8.052660 4.427784 46 H 2.756712 4.791883 4.175173 8.555586 5.069960 47 H 2.695440 4.495036 4.396454 9.427586 5.581900 48 H 3.437630 5.711881 5.399773 10.230755 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039255 9.088209 9.051447 7.958929 6.743603 27 C 8.741844 9.660647 9.427680 8.221733 7.128758 28 C 10.123719 11.046636 10.796264 9.572117 8.499444 29 C 10.855938 11.877903 11.756402 10.590689 9.437945 30 C 10.305145 11.424350 11.464045 10.394482 9.156304 31 C 8.941869 10.082104 10.177201 9.156414 7.889076 32 H 8.037828 8.492130 8.202460 7.416572 6.901026 33 H 9.087109 10.060657 10.124617 9.229625 8.163956 34 H 5.159263 6.045102 5.876345 4.760297 3.578654 35 H 6.797745 8.069433 8.394880 7.546080 6.169955 36 H 2.925086 4.245390 5.260857 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134837 8.768147 7.507102 6.515331 42 H 11.935326 12.947743 12.800233 11.615210 10.482613 43 H 11.012029 12.183273 12.308790 11.288479 10.018322 44 H 7.008965 8.169732 8.489874 7.733307 6.498624 45 H 5.362456 6.454211 6.740789 6.028656 4.845974 46 H 6.426878 7.412539 7.281910 6.126497 4.895023 47 H 6.781597 7.935081 8.076566 7.110857 5.798610 48 H 7.826539 8.927454 8.917168 7.806450 6.524505 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469491 6.254185 7.026259 7.080655 33 H 3.040256 3.527248 3.895276 3.877551 3.430227 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742175 4.021555 4.969124 5.020733 4.064975 36 H 7.287513 8.327878 9.606339 10.008021 9.165483 37 H 8.326399 9.167672 10.531420 11.147411 10.472932 38 H 10.061822 10.679228 12.065370 12.865155 12.364982 39 H 8.196472 8.277232 9.579745 10.692851 10.636813 40 H 5.934674 6.204103 7.555362 8.545928 8.357391 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987365 4.914030 4.965435 4.031944 45 H 3.457134 4.471223 5.688211 6.113001 5.416576 46 H 3.348278 3.695847 4.802803 5.519170 5.292192 47 H 4.008169 4.731927 5.658278 5.991895 5.437162 48 H 2.668167 3.178420 3.940012 4.283148 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950619 4.913430 0.000000 35 H 2.795592 7.125435 4.725424 3.519426 0.000000 36 H 7.804252 8.852236 8.521357 5.292194 5.201297 37 H 9.091295 8.502378 9.252780 5.687988 6.804482 38 H 11.009240 9.259699 10.901121 7.068898 8.938573 39 H 9.471171 7.452858 9.514786 5.040353 8.089234 40 H 7.146304 6.508964 7.576562 2.788339 5.628603 41 H 3.371775 5.127279 4.112849 3.184805 4.515876 42 H 3.388295 7.785690 4.639514 6.936892 6.027645 43 H 2.134419 7.874722 3.947435 6.557148 4.532978 44 H 2.797409 5.164552 2.698691 3.628775 2.582699 45 H 4.098317 4.601372 3.800511 2.523093 3.094028 46 H 4.289823 7.314881 6.172592 2.630092 3.062831 47 H 4.443122 8.542944 6.760334 3.901372 2.515375 48 H 3.113504 7.776570 5.645936 3.729995 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305745 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293381 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259622 8.869246 10.176423 7.457838 5.543140 42 H 11.070230 12.230507 13.939294 11.678474 9.571304 43 H 9.653193 11.093994 13.090603 11.585157 9.263823 44 H 5.957472 7.007630 8.972109 8.262105 6.071162 45 H 4.828135 5.471278 7.275491 6.601026 4.537795 46 H 5.804960 6.862499 8.439974 6.354632 4.009952 47 H 5.388648 6.970197 8.868764 7.527519 5.132568 48 H 6.710743 8.106134 9.919322 8.072187 5.681479 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962646 4.503874 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524328 6.482477 6.128971 4.755613 4.375889 47 H 4.897006 6.912712 6.021868 4.917779 4.847727 48 H 3.518097 5.185996 4.624893 4.443376 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115853924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000010 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 613. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000182 -0.000003216 -0.000001431 2 9 -0.000001019 -0.000001378 -0.000000305 3 9 0.000001248 0.000003260 0.000001023 4 8 0.000000505 0.000001000 0.000000232 5 7 -0.000002276 0.000000909 0.000001113 6 7 -0.000002158 0.000001382 0.000001249 7 7 -0.000003212 0.000002496 0.000002247 8 7 0.000000608 -0.000000889 -0.000000696 9 7 0.000001168 0.000001253 0.000000107 10 6 -0.000002788 0.000002448 0.000001815 11 6 -0.000002658 0.000001240 0.000001308 12 6 -0.000001604 -0.000000303 0.000000347 13 6 -0.000000069 0.000000013 -0.000000024 14 6 0.000000685 -0.000001138 -0.000000633 15 6 0.000002047 -0.000000903 -0.000001016 16 6 0.000000329 -0.000001722 -0.000000996 17 6 0.000000048 -0.000003048 -0.000001363 18 6 0.000000378 -0.000001676 -0.000000691 19 6 0.000001295 0.000000604 0.000000116 20 6 0.000000622 -0.000001088 -0.000000599 21 6 0.000000122 -0.000001680 -0.000000778 22 6 0.000000221 -0.000001064 -0.000000588 23 6 0.000000834 0.000000156 -0.000000265 24 6 0.000001408 0.000000734 -0.000000193 25 6 0.000001248 0.000000106 -0.000000328 26 6 0.000000076 0.000000496 0.000000183 27 6 0.000000593 0.000001658 0.000000565 28 6 0.000000658 0.000002107 0.000000770 29 6 0.000000252 0.000001415 0.000000510 30 6 -0.000000371 0.000000227 0.000000228 31 6 -0.000000412 -0.000000218 0.000000059 32 1 -0.000003075 0.000003174 0.000002318 33 1 -0.000002771 0.000000956 0.000001277 34 1 0.000000557 0.000000587 0.000000118 35 1 0.000000169 -0.000001866 -0.000000854 36 1 -0.000000020 -0.000003681 -0.000001608 37 1 -0.000000427 -0.000002578 -0.000001006 38 1 -0.000000098 -0.000001552 -0.000000636 39 1 0.000001943 0.000001632 0.000000135 40 1 0.000001633 0.000000585 -0.000000266 41 1 0.000000988 0.000002272 0.000000679 42 1 0.000000272 0.000001778 0.000000697 43 1 -0.000000777 -0.000000378 0.000000060 44 1 -0.000001997 -0.000000990 0.000000221 45 1 -0.000001575 -0.000000610 0.000000231 46 1 0.000002491 -0.000000159 -0.000000851 47 1 0.000002532 -0.000001740 -0.000001545 48 1 0.000002195 -0.000000608 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001381 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 0.000000059 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= 3.64D-11 DEPred=-2.50D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00282 0.00303 0.00351 0.00676 Eigenvalues --- 0.00797 0.00993 0.01286 0.01380 0.01647 Eigenvalues --- 0.01748 0.01814 0.01900 0.02089 0.02101 Eigenvalues --- 0.02151 0.02159 0.02192 0.02196 0.02204 Eigenvalues --- 0.02207 0.02211 0.02225 0.02233 0.02241 Eigenvalues --- 0.02248 0.02266 0.02270 0.02289 0.02418 Eigenvalues --- 0.02489 0.02568 0.02895 0.03744 0.04523 Eigenvalues --- 0.04802 0.05096 0.05266 0.05470 0.05566 Eigenvalues --- 0.05664 0.05951 0.06683 0.06802 0.07259 Eigenvalues --- 0.07653 0.08426 0.08632 0.09482 0.12680 Eigenvalues --- 0.15097 0.15481 0.15873 0.15955 0.15982 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16045 0.16193 0.17099 0.17322 Eigenvalues --- 0.18963 0.19635 0.20974 0.22028 0.22046 Eigenvalues --- 0.22663 0.22935 0.23231 0.23596 0.24056 Eigenvalues --- 0.24485 0.24686 0.24720 0.24926 0.25018 Eigenvalues --- 0.25039 0.25177 0.25756 0.25949 0.26625 Eigenvalues --- 0.28133 0.29382 0.29696 0.30546 0.31399 Eigenvalues --- 0.33183 0.34156 0.34349 0.34563 0.34601 Eigenvalues --- 0.34708 0.34907 0.34975 0.35353 0.35446 Eigenvalues --- 0.35495 0.35524 0.35545 0.35585 0.35623 Eigenvalues --- 0.35676 0.35801 0.36089 0.36318 0.37308 Eigenvalues --- 0.38823 0.39340 0.40216 0.42362 0.42573 Eigenvalues --- 0.43094 0.43709 0.45826 0.46076 0.46499 Eigenvalues --- 0.46934 0.47021 0.47336 0.47477 0.47698 Eigenvalues --- 0.48051 0.49391 0.50375 0.51239 0.52432 Eigenvalues --- 0.52929 0.53635 0.54133 0.56223 0.60143 Eigenvalues --- 0.65054 0.68157 1.30615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-8.27732780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57021258D-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 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000044 0.000004 NO Predicted change in Energy=-2.935669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944578 6.662028 2 9 0 -2.015801 10.801286 2.890787 3 9 0 2.345738 9.537586 -0.061197 4 8 0 1.107309 8.410612 4.436685 5 7 0 1.135659 11.166826 5.059068 6 7 0 2.180029 10.896462 5.867452 7 7 0 2.709454 12.546103 4.417479 8 7 0 -0.482221 7.355784 6.490055 9 7 0 3.711455 4.228886 12.043230 10 6 0 3.096604 11.747737 5.447554 11 6 0 1.470239 12.146288 4.199446 12 6 0 -0.086462 10.391501 5.136540 13 6 0 -0.045265 9.172122 4.180290 14 6 0 -1.329636 8.305963 4.364288 15 6 0 -1.301535 7.077263 3.445349 16 6 0 -1.462140 7.859038 5.796975 17 6 0 -2.194860 7.254579 8.033985 18 6 0 -0.875717 7.013198 7.768935 19 6 0 2.937653 4.701868 11.323434 20 6 0 0.107753 6.425897 8.697056 21 6 0 -0.142613 6.375365 10.074517 22 6 0 0.779789 5.808006 10.939371 23 6 0 1.975772 5.288822 10.429609 24 6 0 2.242267 5.341777 9.057284 25 6 0 1.310319 5.908215 8.200330 26 6 0 0.058548 9.665424 2.742077 27 6 0 1.172719 9.356788 1.962734 28 6 0 1.261830 9.847929 0.669269 29 6 0 0.281019 10.645976 0.102865 30 6 0 -0.835390 10.960070 0.871451 31 6 0 -0.924252 10.467957 2.162714 32 1 0 4.075259 11.798983 5.903038 33 1 0 0.787060 12.529985 3.453971 34 1 0 0.981008 7.981501 5.302103 35 1 0 -2.195641 8.925355 4.117013 36 1 0 -2.751488 7.049374 8.936267 37 1 0 -1.056472 6.797153 10.478920 38 1 0 0.584945 5.771976 12.005133 39 1 0 3.171359 4.938458 8.670661 40 1 0 1.505953 5.946928 7.135028 41 1 0 1.964459 8.741300 2.369780 42 1 0 0.393640 11.009130 -0.911506 43 1 0 -1.635849 11.580370 0.485839 44 1 0 -0.933739 11.037831 4.901455 45 1 0 -0.172699 10.050760 6.169877 46 1 0 -0.412652 6.478396 3.654110 47 1 0 -2.188546 6.461732 3.609449 48 1 0 -1.281096 7.383870 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824984 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662380 4.225984 4.799450 0.000000 5 N 5.454577 3.842755 5.507796 2.825753 0.000000 6 N 5.983062 5.145346 6.084643 3.062233 1.348069 7 N 7.641349 5.263384 5.407587 4.435033 2.188806 8 N 2.555611 5.213260 7.461669 2.802783 4.380559 9 N 9.344182 12.639823 13.287762 9.062446 10.175866 10 C 7.256673 5.793921 5.982884 4.014418 2.081750 11 C 6.585850 3.959052 5.071972 3.760755 1.345452 12 C 4.073052 2.988927 5.801830 2.416363 1.449383 13 C 4.022413 2.863565 4.882690 1.405013 2.479047 14 C 2.842271 2.978030 5.883042 2.440265 3.839913 15 C 3.722922 3.832239 5.625979 2.926277 5.026781 16 C 1.734530 4.172445 7.185794 2.959171 4.270191 17 C 1.717148 6.250094 9.558300 5.018097 5.937016 18 C 2.539683 6.280583 8.835228 4.121777 5.351788 19 C 8.189205 11.526021 12.383229 8.033197 9.180695 20 C 3.984725 7.574053 9.560239 4.805097 6.063658 21 C 4.697107 8.643124 10.905238 6.122882 7.053141 22 C 6.072069 9.875621 11.720685 7.011829 7.963765 23 C 6.755771 10.156464 11.324570 6.812851 8.006212 24 C 6.293484 9.271627 10.038038 5.661785 7.151329 25 C 4.977498 7.949620 9.082799 4.524182 6.127888 26 C 5.240024 2.369646 3.620210 2.355026 2.963583 27 C 6.417392 3.621397 2.346265 2.649521 3.586766 28 C 7.575367 4.072701 1.343409 4.035243 4.585384 29 C 7.800299 3.615523 2.349150 4.945868 5.056248 30 C 6.866677 2.344419 3.607334 4.794237 4.632917 31 C 5.546916 1.353764 4.062536 3.678430 3.622225 32 H 8.060483 6.868048 6.608877 4.737085 3.123005 33 H 6.736579 3.340900 4.872405 4.247060 2.134493 34 H 4.172165 4.769329 5.748815 0.974185 3.198324 35 H 2.833384 2.248353 6.201321 3.358069 4.124224 36 H 2.453231 7.153035 10.636130 6.081901 6.862652 37 H 4.418210 8.633259 11.409604 6.617688 7.298923 38 H 6.771838 10.729826 12.762309 8.032227 8.812237 39 H 7.120623 9.730690 9.903483 5.851727 7.481995 40 H 4.918029 7.347185 8.086020 3.675556 5.629748 41 H 6.583256 4.511924 2.586328 2.261893 3.715152 42 H 8.832768 4.506222 2.588272 5.988720 6.018573 43 H 7.288756 2.556386 4.508353 5.760335 5.363459 44 H 4.097102 2.295561 6.134624 3.359191 2.079397 45 H 3.530539 3.835720 6.740337 2.707851 2.047267 46 H 4.207397 4.673342 5.547148 2.579954 5.133473 47 H 3.480955 4.402050 6.595016 3.917284 5.940509 48 H 4.618735 3.530183 4.882206 3.304291 5.218928 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473434 6.435974 0.000000 9 N 9.216403 11.328379 7.629035 0.000000 10 C 1.319505 1.359532 5.760559 10.020684 0.000000 11 C 2.201843 1.320244 5.657554 11.368081 2.088464 12 C 2.434378 3.602291 3.347268 10.005217 3.473905 13 C 3.282042 4.362165 2.970695 10.018700 4.255713 14 C 4.613885 5.856266 2.477869 10.049941 5.710592 15 C 5.707377 6.851370 3.165293 10.352144 6.720548 16 C 4.743027 6.424467 1.301486 8.885932 6.002185 17 C 6.090717 8.070417 2.308050 7.753285 7.407947 18 C 5.294616 7.395859 1.381209 6.860332 6.601818 19 C 8.289436 10.453531 6.488480 1.157837 9.175811 20 C 5.682159 7.908257 2.466498 5.386131 6.914800 21 C 6.598059 8.843888 3.731612 4.830843 7.795107 22 C 7.319660 9.573955 4.876956 3.508104 8.414754 23 C 7.231918 9.452625 5.082731 2.596118 8.233755 24 C 6.405734 8.581862 4.250850 3.508977 7.402456 25 C 5.575062 7.767180 2.869442 4.832544 6.698402 26 C 3.972921 4.258237 4.435561 11.375901 4.570056 27 C 4.316490 4.308022 5.219145 11.591245 4.643483 28 C 5.381786 4.839921 6.567652 12.920577 5.459641 29 C 6.074491 5.303176 7.225240 13.982820 6.140611 30 C 5.835823 5.258872 6.684633 13.812722 6.084547 31 C 4.852345 4.754627 5.348540 12.571411 5.347456 32 H 2.099454 2.151859 6.391966 9.754008 1.080675 33 H 3.230116 2.150397 6.131984 12.297793 3.149647 34 H 3.202228 4.960410 1.985898 8.184147 4.322202 35 H 5.108404 6.104101 3.321248 10.944201 6.143618 36 H 6.966891 8.969691 3.350733 7.705712 8.273204 37 H 6.967418 9.163716 4.068523 5.637038 8.189686 38 H 8.153268 10.391093 5.836385 3.486781 9.220629 39 H 6.658719 8.728068 4.893583 3.488469 7.533942 40 H 5.153544 7.237582 2.520655 5.648571 6.247169 41 H 4.113988 4.384588 4.988242 10.816169 4.448944 42 H 7.011288 6.010272 8.300432 14.993492 6.949043 43 H 6.632526 5.939031 7.431594 14.704124 6.858771 44 H 3.263233 3.972653 4.035466 10.906169 4.128663 45 H 2.518333 4.195765 2.731521 9.136583 3.753641 46 H 5.580339 6.866392 2.969383 9.614879 6.580066 47 H 6.621922 7.852572 3.465366 10.532060 7.697616 48 H 6.029976 6.830434 4.170224 11.310444 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338081 1.550161 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826354 3.914167 2.550840 1.534582 0.000000 16 C 5.434286 2.956693 2.519007 1.506616 2.483367 17 C 7.215640 4.762437 4.811309 3.914166 4.678146 18 C 6.677827 4.354923 4.269540 3.670000 4.344976 19 C 10.407878 8.932797 8.938987 8.923507 9.256211 20 C 7.403225 5.333011 5.288321 4.936964 5.476385 21 C 8.391740 6.365227 6.524817 6.143529 6.766213 22 C 9.277776 7.445244 7.594944 7.343104 7.880564 23 C 9.278758 7.635884 7.630112 7.537704 7.919543 24 C 8.396189 6.804037 6.609797 6.600689 6.860339 25 C 7.412570 5.606929 5.352702 5.237726 5.549621 26 C 3.204915 2.506326 1.524001 2.531157 3.007157 27 C 3.587855 3.567802 2.536758 3.624013 3.676454 28 C 4.217587 4.697859 3.806900 4.769331 4.685515 29 C 4.521853 5.053483 4.347885 5.121484 5.139298 30 C 4.218837 4.367511 3.843107 4.414575 4.681712 31 C 3.563517 3.090530 2.553902 3.112150 3.644763 32 H 3.131929 4.459647 5.181407 6.616784 7.566029 33 H 1.081521 2.857830 3.534904 4.811594 5.839048 34 H 4.335972 2.641023 1.931134 2.514726 3.078179 35 H 4.880562 2.763631 2.165413 1.093049 2.160092 36 H 8.138733 5.719274 5.869328 4.950118 5.679201 37 H 8.627242 6.511626 6.807037 6.303955 7.043411 38 H 10.116539 8.304720 8.554901 8.274613 8.861856 39 H 8.650919 7.269050 6.959455 7.081235 7.203135 40 H 6.859372 5.126790 4.640973 4.613308 4.772146 41 H 3.896905 3.818953 2.739077 3.875389 3.820024 42 H 5.345468 6.098429 5.430803 6.173394 6.108632 43 H 4.874312 5.044108 4.688132 5.085064 5.398929 44 H 2.738723 1.091277 2.188683 2.812184 4.235754 45 H 3.312565 1.091479 2.178692 2.764592 4.187959 46 H 5.997305 4.197188 2.769115 2.164536 1.091942 47 H 6.785940 4.711035 3.502246 2.169954 1.092061 48 H 5.787806 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539751 4.939033 3.765012 2.455297 2.420997 25 C 4.155521 3.758543 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759900 10.323072 6.779286 27 C 4.887447 7.253961 6.587903 10.602169 7.421277 28 C 6.137514 8.538923 7.937888 11.949962 8.802702 29 C 6.574840 8.974086 8.561760 12.972714 9.575970 30 C 5.854059 8.178063 7.946993 12.753231 9.093313 31 C 4.505955 6.812639 6.585394 11.492645 7.752477 32 H 6.796853 8.031621 7.134247 9.002438 7.240006 33 H 5.689140 7.595938 7.198519 11.306322 8.075350 34 H 2.495770 4.251791 3.235784 7.130279 3.835125 35 H 2.120691 4.258422 4.328403 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735484 2.724586 4.588732 2.160623 38 H 6.862042 5.069068 4.649683 2.673028 3.405687 39 H 6.185238 5.879292 4.636430 2.673537 3.405709 40 H 3.775729 4.026672 2.685353 4.598118 2.150419 41 H 4.926016 7.182861 6.340647 9.870767 6.988767 42 H 7.640074 10.040856 9.639958 13.998119 10.649517 43 H 6.487423 8.717767 8.630199 13.626598 9.850524 44 H 3.344531 5.071111 4.942011 9.817022 6.063103 45 H 2.570089 3.922073 3.503997 8.052583 4.427744 46 H 2.756714 4.791871 4.175192 8.555649 5.069998 47 H 2.695441 4.495015 4.396471 9.427651 5.581937 48 H 3.437630 5.711870 5.399785 10.230803 6.521908 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039255 9.088206 9.051439 7.958918 6.743594 27 C 8.741853 9.660655 9.427684 8.221732 7.128757 28 C 10.123728 11.046644 10.796269 9.572119 8.499446 29 C 10.855940 11.877903 11.756400 10.590686 9.437943 30 C 10.305139 11.424342 11.464034 10.394472 9.156296 31 C 8.941862 10.082093 10.177187 9.156399 7.889065 32 H 8.037867 8.492148 8.202432 7.416511 6.900984 33 H 9.087093 10.060629 10.124575 9.229576 8.163918 34 H 5.159276 6.045110 5.876342 4.760283 3.578642 35 H 6.797737 8.069425 8.394876 7.546081 6.169957 36 H 2.925086 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330689 9.134853 8.768157 7.507106 6.515334 42 H 11.935328 12.947745 12.800233 11.615209 10.482613 43 H 11.012020 12.183260 12.308775 11.288467 10.018313 44 H 7.008926 8.169680 8.489809 7.733237 6.498563 45 H 5.362429 6.454166 6.740720 6.028573 4.845901 46 H 6.426910 7.412582 7.281968 6.126564 4.895084 47 H 6.781623 7.935120 8.076624 7.110928 5.798674 48 H 7.826559 8.927483 8.917211 7.806501 6.524550 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538747 5.469465 6.254146 7.026215 7.080616 33 H 3.040269 3.527280 3.895305 3.877562 3.430218 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021554 4.969124 5.020734 4.064975 36 H 7.287524 8.327888 9.606346 10.008028 9.165492 37 H 8.326403 9.167685 10.531430 11.147414 10.472928 38 H 10.061821 10.679238 12.065380 12.865156 12.364973 39 H 8.196456 8.277227 9.579744 10.692846 10.636801 40 H 5.934661 6.204097 7.555359 8.545925 8.357385 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744275 3.987374 4.914040 4.965446 4.031954 45 H 3.457133 4.471218 5.688208 6.113001 5.416579 46 H 3.348279 3.695848 4.802803 5.519170 5.292192 47 H 4.008167 4.731926 5.658276 5.991893 5.437160 48 H 2.668165 3.178418 3.940009 4.283145 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384102 0.000000 33 H 2.974541 4.164678 0.000000 34 H 4.434889 4.950624 4.913442 0.000000 35 H 2.795592 7.125435 4.725409 3.519432 0.000000 36 H 7.804263 8.852329 8.521384 5.292214 5.201296 37 H 9.091290 8.502451 9.252777 5.688008 6.804470 38 H 11.009229 9.259734 10.901097 7.068909 8.938563 39 H 9.471154 7.452757 9.514727 5.040330 8.089236 40 H 7.146293 6.508892 7.576518 2.788309 5.628609 41 H 3.371775 5.127262 4.112891 3.184806 4.515875 42 H 3.388295 7.785641 4.639523 6.936893 6.027645 43 H 2.134419 7.874680 3.947413 6.557148 4.532979 44 H 2.797418 5.164551 2.698682 3.628764 2.582692 45 H 4.098321 4.601374 3.800505 2.523074 3.094040 46 H 4.289823 7.314893 6.172608 2.630113 3.062831 47 H 4.443120 8.542954 6.760333 3.901391 2.515374 48 H 3.113502 7.776564 5.645939 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305747 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259632 8.869266 10.176442 7.457836 5.543134 42 H 11.070237 12.230510 13.939296 11.678472 9.571303 43 H 9.653202 11.093985 13.090588 11.585144 9.263817 44 H 5.957491 7.007605 8.972061 8.262027 6.071098 45 H 4.828186 5.471276 7.275454 6.600930 4.537711 46 H 5.804942 6.862517 8.440013 6.354709 4.010024 47 H 5.388619 6.970203 8.868795 7.527603 5.132646 48 H 6.710726 8.106141 9.919347 8.072248 5.681534 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481404 5.962657 4.503884 0.000000 45 H 4.552237 7.168347 6.065377 1.778310 0.000000 46 H 3.524328 6.482477 6.128971 4.755612 4.375893 47 H 4.897005 6.912709 6.021866 4.917774 4.847736 48 H 3.518095 5.185994 4.624891 4.443374 4.751235 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116505041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000053 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000122 -0.000003409 -0.000001477 2 9 -0.000001048 -0.000001295 -0.000000199 3 9 0.000001191 0.000003292 0.000001072 4 8 0.000000515 0.000000768 0.000000530 5 7 -0.000002693 0.000000808 0.000000908 6 7 -0.000002071 0.000001850 0.000001736 7 7 -0.000003185 0.000002115 0.000002052 8 7 0.000000720 -0.000001083 -0.000000774 9 7 0.000001171 0.000001198 0.000000031 10 6 -0.000002547 0.000002414 0.000001747 11 6 -0.000002870 0.000001376 0.000001493 12 6 -0.000001140 -0.000000508 0.000000092 13 6 -0.000000376 0.000000083 0.000000321 14 6 0.000000997 -0.000001007 -0.000000652 15 6 0.000001924 -0.000000925 -0.000000958 16 6 0.000000317 -0.000001564 -0.000000732 17 6 0.000000078 -0.000002687 -0.000001108 18 6 0.000000424 -0.000001792 -0.000001055 19 6 0.000001195 0.000000711 0.000000123 20 6 0.000000543 -0.000001062 -0.000000624 21 6 0.000000115 -0.000001677 -0.000000811 22 6 0.000000193 -0.000001057 -0.000000632 23 6 0.000000969 0.000000047 -0.000000141 24 6 0.000001219 0.000000855 -0.000000321 25 6 0.000001414 0.000000049 -0.000000326 26 6 0.000000121 0.000000417 -0.000000044 27 6 0.000000657 0.000001624 0.000000647 28 6 0.000000611 0.000002154 0.000000622 29 6 0.000000297 0.000001419 0.000000478 30 6 -0.000000343 0.000000153 0.000000286 31 6 -0.000000466 -0.000000290 -0.000000085 32 1 -0.000003055 0.000003186 0.000002391 33 1 -0.000002673 0.000001059 0.000001240 34 1 0.000000466 0.000000738 -0.000000096 35 1 0.000000167 -0.000001861 -0.000000922 36 1 -0.000000031 -0.000003699 -0.000001577 37 1 -0.000000432 -0.000002571 -0.000000989 38 1 -0.000000107 -0.000001571 -0.000000620 39 1 0.000001979 0.000001609 0.000000141 40 1 0.000001625 0.000000585 -0.000000244 41 1 0.000000966 0.000002341 0.000000711 42 1 0.000000289 0.000001765 0.000000722 43 1 -0.000000830 -0.000000391 0.000000093 44 1 -0.000002033 -0.000000925 0.000000081 45 1 -0.000001744 -0.000000712 0.000000234 46 1 0.000002552 -0.000000149 -0.000000856 47 1 0.000002569 -0.000001733 -0.000001534 48 1 0.000002239 -0.000000647 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000093 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 9.09D-13 DEPred=-2.94D-11 R=-3.10D-02 Trust test=-3.10D-02 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00262 0.00290 0.00371 0.00688 Eigenvalues --- 0.00837 0.00995 0.01282 0.01354 0.01637 Eigenvalues --- 0.01723 0.01809 0.01897 0.02093 0.02102 Eigenvalues --- 0.02151 0.02159 0.02193 0.02196 0.02202 Eigenvalues --- 0.02210 0.02216 0.02224 0.02233 0.02240 Eigenvalues --- 0.02250 0.02266 0.02271 0.02292 0.02421 Eigenvalues --- 0.02490 0.02572 0.02903 0.03674 0.04530 Eigenvalues --- 0.04866 0.05115 0.05304 0.05457 0.05559 Eigenvalues --- 0.05663 0.05951 0.06694 0.06860 0.07228 Eigenvalues --- 0.07654 0.08459 0.08623 0.09489 0.12694 Eigenvalues --- 0.15128 0.15561 0.15865 0.15951 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16015 0.16043 0.16174 0.17166 0.17355 Eigenvalues --- 0.18906 0.19660 0.21191 0.21970 0.22044 Eigenvalues --- 0.22779 0.22923 0.23209 0.23602 0.23988 Eigenvalues --- 0.24536 0.24684 0.24860 0.24910 0.25019 Eigenvalues --- 0.25026 0.25217 0.25765 0.25981 0.26614 Eigenvalues --- 0.28098 0.29395 0.29661 0.30533 0.31321 Eigenvalues --- 0.33171 0.34137 0.34436 0.34570 0.34612 Eigenvalues --- 0.34700 0.34915 0.34947 0.35357 0.35444 Eigenvalues --- 0.35494 0.35524 0.35544 0.35585 0.35614 Eigenvalues --- 0.35678 0.35796 0.36082 0.36339 0.37472 Eigenvalues --- 0.38799 0.39444 0.40154 0.42360 0.42551 Eigenvalues --- 0.43128 0.43792 0.45827 0.46028 0.46529 Eigenvalues --- 0.46850 0.46970 0.47332 0.47387 0.47679 Eigenvalues --- 0.48052 0.49247 0.50407 0.51311 0.52422 Eigenvalues --- 0.53096 0.53625 0.54119 0.56316 0.60184 Eigenvalues --- 0.65071 0.68491 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.15478312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56482612D-03 Quartic linear search produced a step of -0.52158. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 -0.00000 -0.00000 0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 -0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 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-0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000019 0.000004 NO Predicted change in Energy=-2.032543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.944610 6.662041 2 9 0 -2.015807 10.801277 2.890773 3 9 0 2.345744 9.537580 -0.061193 4 8 0 1.107311 8.410630 4.436696 5 7 0 1.135645 11.166841 5.059072 6 7 0 2.180004 10.896485 5.867473 7 7 0 2.709451 12.546106 4.417486 8 7 0 -0.482220 7.355784 6.490054 9 7 0 3.711450 4.228846 12.043211 10 6 0 3.096587 11.747752 5.447575 11 6 0 1.470237 12.146293 4.199443 12 6 0 -0.086476 10.391515 5.136534 13 6 0 -0.045267 9.172131 4.180291 14 6 0 -1.329632 8.305965 4.364290 15 6 0 -1.301519 7.077259 3.445359 16 6 0 -1.462137 7.859047 5.796979 17 6 0 -2.194850 7.254610 8.033997 18 6 0 -0.875712 7.013210 7.768938 19 6 0 2.937650 4.701837 11.323420 20 6 0 0.107757 6.425899 8.697055 21 6 0 -0.142603 6.375370 10.074518 22 6 0 0.779796 5.808001 10.939367 23 6 0 1.975771 5.288803 10.429600 24 6 0 2.242259 5.341755 9.057273 25 6 0 1.310315 5.908204 8.200323 26 6 0 0.058548 9.665424 2.742075 27 6 0 1.172722 9.356789 1.962737 28 6 0 1.261833 9.847922 0.669268 29 6 0 0.281020 10.645961 0.102857 30 6 0 -0.835392 10.960053 0.871438 31 6 0 -0.924255 10.467948 2.162705 32 1 0 4.075237 11.799001 5.903070 33 1 0 0.787069 12.529984 3.453956 34 1 0 0.981006 7.981515 5.302111 35 1 0 -2.195641 8.925348 4.117007 36 1 0 -2.751474 7.049417 8.936284 37 1 0 -1.056456 6.797168 10.478925 38 1 0 0.584957 5.771972 12.005130 39 1 0 3.171345 4.938425 8.670646 40 1 0 1.505943 5.946914 7.135021 41 1 0 1.964464 8.741308 2.369788 42 1 0 0.393642 11.009109 -0.911516 43 1 0 -1.635854 11.580347 0.485822 44 1 0 -0.933752 11.037841 4.901436 45 1 0 -0.172724 10.050778 6.169872 46 1 0 -0.412631 6.478401 3.654126 47 1 0 -2.188525 6.461721 3.609461 48 1 0 -1.281080 7.383857 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824978 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454552 3.842760 5.507808 2.825749 0.000000 6 N 5.983027 5.145351 6.084667 3.062233 1.348069 7 N 7.641323 5.263397 5.407595 4.435018 2.188806 8 N 2.555611 5.213266 7.461665 2.802782 4.380565 9 N 9.344182 12.639836 13.287754 9.062446 10.175890 10 C 7.256641 5.793930 5.982905 4.014409 2.081751 11 C 6.585830 3.959064 5.071973 3.760742 1.345452 12 C 4.073031 2.988924 5.801833 2.416362 1.449382 13 C 4.022405 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978032 5.883040 2.440264 3.839912 15 C 3.722935 3.832243 5.625977 2.926276 5.026780 16 C 1.734530 4.172446 7.185792 2.959169 4.270185 17 C 1.717148 6.250092 9.558297 5.018090 5.936996 18 C 2.539682 6.280587 8.835224 4.121772 5.351783 19 C 8.189205 11.526033 12.383221 8.033197 9.180716 20 C 3.984725 7.574059 9.560233 4.805094 6.063663 21 C 4.697107 8.643132 10.905231 6.122876 7.053141 22 C 6.072069 9.875631 11.720677 7.011825 7.963772 23 C 6.755770 10.156475 11.324563 6.812850 8.006229 24 C 6.293484 9.271636 10.038031 5.661787 7.151351 25 C 4.977497 7.949628 9.082793 4.524184 6.127906 26 C 5.240018 2.369646 3.620210 2.355026 2.963590 27 C 6.417388 3.621397 2.346265 2.649522 3.586775 28 C 7.575363 4.072701 1.343409 4.035244 4.585396 29 C 7.800296 3.615524 2.349150 4.945869 5.056261 30 C 6.866672 2.344419 3.607334 4.794238 4.632928 31 C 5.546911 1.353764 4.062536 3.678430 3.622234 32 H 8.060447 6.868057 6.608904 4.737077 3.123005 33 H 6.736569 3.340915 4.872394 4.247047 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198325 35 H 2.833384 2.248355 6.201319 3.358069 4.124226 36 H 2.453231 7.153032 10.636126 6.081893 6.862626 37 H 4.418210 8.633267 11.409597 6.617680 7.298914 38 H 6.771838 10.729837 12.762301 8.032221 8.812241 39 H 7.120623 9.730699 9.903477 5.851733 7.482025 40 H 4.918028 7.347190 8.086015 3.675563 5.629771 41 H 6.583252 4.511924 2.586328 2.261894 3.715158 42 H 8.832766 4.506222 2.588272 5.988722 6.018586 43 H 7.288752 2.556385 4.508353 5.760336 5.363470 44 H 4.097089 2.295555 6.134620 3.359190 2.079397 45 H 3.530505 3.835713 6.740343 2.707854 2.047267 46 H 4.207410 4.673344 5.547144 2.579951 5.133469 47 H 3.480976 4.402056 6.595014 3.917282 5.940508 48 H 4.618747 3.530189 4.882204 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473434 6.435972 0.000000 9 N 9.216425 11.328393 7.629034 0.000000 10 C 1.319505 1.359532 5.760555 10.020699 0.000000 11 C 2.201843 1.320244 5.657558 11.368100 2.088464 12 C 2.434378 3.602291 3.347281 10.005244 3.473905 13 C 3.282044 4.362160 2.970698 10.018707 4.255711 14 C 4.613882 5.856263 2.477867 10.049937 5.710588 15 C 5.707375 6.851365 3.165280 10.352119 6.720544 16 C 4.743015 6.424458 1.301486 8.885932 6.002172 17 C 6.090684 8.070393 2.308050 7.753285 7.407915 18 C 5.294601 7.395848 1.381209 6.860332 6.601801 19 C 8.289454 10.453542 6.488479 1.157837 9.175823 20 C 5.682155 7.908253 2.466498 5.386131 6.914792 21 C 6.598047 8.843879 3.731612 4.830843 7.795091 22 C 7.319657 9.573952 4.876956 3.508104 8.414746 23 C 7.231930 9.452632 5.082731 2.596118 8.233761 24 C 6.405757 8.581874 4.250848 3.508976 7.402472 25 C 5.575079 7.767186 2.869440 4.832544 6.698411 26 C 3.972933 4.258241 4.435562 11.375904 4.570065 27 C 4.316509 4.308024 5.219143 11.591242 4.643496 28 C 5.381808 4.839931 6.567650 12.920573 5.459660 29 C 6.074512 5.303193 7.225239 13.982820 6.140633 30 C 5.835839 5.258891 6.684634 13.812727 6.084567 31 C 4.852357 4.754639 5.348543 12.571418 5.347470 32 H 2.099454 2.151859 6.391959 9.754021 1.080675 33 H 3.230116 2.150396 6.131992 12.297813 3.149647 34 H 3.202231 4.960401 1.985895 8.184148 4.322197 35 H 5.108403 6.104105 3.321249 10.944202 6.143618 36 H 6.966851 8.969661 3.350734 7.705713 8.273165 37 H 6.967393 9.163699 4.068524 5.637039 8.189660 38 H 8.153260 10.391088 5.836385 3.486782 9.220616 39 H 6.658755 8.728088 4.893581 3.488468 7.533970 40 H 5.153571 7.237594 2.520652 5.648571 6.247187 41 H 4.114006 4.384582 4.988239 10.816163 4.448952 42 H 7.011310 6.010291 8.300431 14.993491 6.949068 43 H 6.632542 5.939053 7.431596 14.704131 6.858791 44 H 3.263232 3.972656 4.035484 10.906203 4.128664 45 H 2.518333 4.195766 2.731537 9.136620 3.753642 46 H 5.580334 6.866379 2.969366 9.614847 6.580055 47 H 6.621918 7.852567 3.465349 10.532025 7.697609 48 H 6.029981 6.830434 4.170213 11.310419 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338077 1.550160 0.000000 14 C 4.755477 2.547806 1.560030 0.000000 15 C 5.826352 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956691 2.519006 1.506616 2.483366 17 C 7.215623 4.762426 4.811303 3.914166 4.678150 18 C 6.677823 4.354927 4.269540 3.669999 4.344969 19 C 10.407894 8.932823 8.938994 8.923504 9.256188 20 C 7.403227 5.333024 5.288323 4.936962 5.476371 21 C 8.391740 6.365238 6.524818 6.143528 6.766201 22 C 9.277782 7.445260 7.594947 7.343103 7.880549 23 C 9.278771 7.635907 7.630117 7.537702 7.919522 24 C 8.396205 6.804063 6.609804 6.600685 6.860314 25 C 7.412582 5.606951 5.352708 5.237722 5.549599 26 C 3.204918 2.506327 1.524001 2.531156 3.007156 27 C 3.587855 3.567804 2.536758 3.624012 3.676451 28 C 4.217591 4.697861 3.806900 4.769330 4.685513 29 C 4.521863 5.053484 4.347885 5.121483 5.139298 30 C 4.218851 4.367511 3.843107 4.414575 4.681713 31 C 3.563528 3.090530 2.553902 3.112150 3.644764 32 H 3.131930 4.459647 5.181406 6.616779 7.566023 33 H 1.081521 2.857831 3.534901 4.811597 5.839048 34 H 4.335966 2.641028 1.931135 2.514721 3.078169 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138713 5.719260 5.869322 4.950119 5.679208 37 H 8.627236 6.511630 6.807036 6.303956 7.043405 38 H 10.116543 8.304734 8.554903 8.274613 8.861842 39 H 8.650941 7.269080 6.959464 7.081230 7.203106 40 H 6.859387 5.126814 4.640981 4.613302 4.772119 41 H 3.896898 3.818955 2.739077 3.875387 3.820020 42 H 5.345479 6.098430 5.430804 6.173394 6.108631 43 H 4.874328 5.044108 4.688132 5.085063 5.398931 44 H 2.738726 1.091277 2.188683 2.812187 4.235756 45 H 3.312566 1.091479 2.178692 2.764585 4.187954 46 H 5.997296 4.197186 2.769113 2.164535 1.091942 47 H 6.785939 4.711034 3.502245 2.169954 1.092060 48 H 5.787808 4.239954 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758544 2.487136 3.722536 1.400320 26 C 3.861077 6.236526 5.759899 10.323076 6.779287 27 C 4.887446 7.253957 6.587900 10.602166 7.421274 28 C 6.137512 8.538920 7.937885 11.949958 8.802699 29 C 6.574839 8.974083 8.561759 12.972714 9.575969 30 C 5.854058 8.178061 7.946994 12.753236 9.093314 31 C 4.505955 6.812637 6.585395 11.492651 7.752480 32 H 6.796838 8.031583 7.134225 9.002446 7.239992 33 H 5.689142 7.595932 7.198521 11.306341 8.075358 34 H 2.495764 4.251782 3.235778 7.130281 3.835121 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735483 2.724586 4.588733 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879293 4.636430 2.673536 3.405708 40 H 3.775726 4.026673 2.685353 4.598118 2.150419 41 H 4.926014 7.182856 6.340642 9.870761 6.988761 42 H 7.640073 10.040854 9.639956 13.998118 10.649516 43 H 6.487422 8.717765 8.630200 13.626605 9.850527 44 H 3.344536 5.071109 4.942023 9.817055 6.063124 45 H 2.570081 3.922054 3.504001 8.052618 4.427762 46 H 2.756713 4.791876 4.175182 8.555619 5.069979 47 H 2.695439 4.495023 4.396461 9.427619 5.581917 48 H 3.437629 5.711874 5.399779 10.230780 6.521895 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039256 9.088207 9.051441 7.958921 6.743596 27 C 8.741849 9.660651 9.427681 8.221730 7.128755 28 C 10.123724 11.046641 10.796266 9.572116 8.499443 29 C 10.855939 11.877903 11.756400 10.590686 9.437942 30 C 10.305142 11.424346 11.464038 10.394475 9.156298 31 C 8.941865 10.082098 10.177193 9.156404 7.889068 32 H 8.037843 8.492132 8.202433 7.416524 6.900990 33 H 9.087101 10.060641 10.124590 9.229592 8.163931 34 H 5.159270 6.045106 5.876343 4.760287 3.578645 35 H 6.797741 8.069429 8.394878 7.546080 6.169956 36 H 2.925085 4.245389 5.260856 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134846 8.768151 7.507102 6.515330 42 H 11.935327 12.947744 12.800232 11.615207 10.482611 43 H 11.012024 12.183266 12.308781 11.288471 10.018316 44 H 7.008947 8.169706 8.489839 7.733267 6.498590 45 H 5.362443 6.454188 6.740751 6.028609 4.845932 46 H 6.426893 7.412560 7.281940 6.126532 4.895055 47 H 6.781608 7.935099 8.076595 7.110894 5.798644 48 H 7.826548 8.927468 8.917190 7.806477 6.524529 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469481 6.254170 7.026241 7.080638 33 H 3.040267 3.527270 3.895298 3.877563 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287519 8.327883 9.606343 10.008025 9.165488 37 H 8.326402 9.167680 10.531426 11.147414 10.472931 38 H 10.061822 10.679234 12.065376 12.865157 12.364978 39 H 8.196461 8.277226 9.579741 10.692846 10.636803 40 H 5.934664 6.204096 7.555357 8.545923 8.357385 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914035 4.965440 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348278 3.695843 4.802800 5.519169 5.292192 47 H 4.008168 4.731924 5.658274 5.991894 5.437163 48 H 2.668166 3.178417 3.940008 4.283146 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950618 4.913436 0.000000 35 H 2.795592 7.125434 4.725420 3.519428 0.000000 36 H 7.804259 8.852283 8.521374 5.292204 5.201298 37 H 9.091294 8.502415 9.252781 5.687999 6.804476 38 H 11.009235 9.259712 10.901108 7.068904 8.938568 39 H 9.471159 7.452785 9.514746 5.040338 8.089235 40 H 7.146295 6.508909 7.576531 2.788319 5.628605 41 H 3.371775 5.127273 4.112875 3.184806 4.515873 42 H 3.388295 7.785670 4.639525 6.936893 6.027644 43 H 2.134419 7.874703 3.947428 6.557148 4.532978 44 H 2.797412 5.164552 2.698687 3.628769 2.582696 45 H 4.098318 4.601374 3.800508 2.523083 3.094032 46 H 4.289823 7.314882 6.172601 2.630100 3.062831 47 H 4.443123 8.542945 6.760337 3.901379 2.515376 48 H 3.113505 7.776565 5.645942 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305744 0.000000 38 H 4.709719 2.464664 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869258 10.176434 7.457834 5.543133 42 H 11.070234 12.230510 13.939296 11.678470 9.571300 43 H 9.653199 11.093990 13.090596 11.585147 9.263817 44 H 5.957486 7.007621 8.972086 8.262060 6.071124 45 H 4.828163 5.471279 7.275473 6.600971 4.537746 46 H 5.804949 6.862507 8.439994 6.354673 4.009991 47 H 5.388630 6.970196 8.868777 7.527564 5.132610 48 H 6.710733 8.106136 9.919334 8.072220 5.681509 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962651 4.503877 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524323 6.482475 6.128971 4.755612 4.375889 47 H 4.897001 6.912710 6.021869 4.917777 4.847730 48 H 3.518092 5.185994 4.624894 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116733764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000018 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000027 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2957 2757. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000058 -0.000003227 -0.000001423 2 9 -0.000001027 -0.000001390 -0.000000294 3 9 0.000001236 0.000003274 0.000001061 4 8 0.000000515 0.000000934 0.000000262 5 7 -0.000002230 0.000000847 0.000001071 6 7 -0.000002257 0.000001553 0.000001362 7 7 -0.000003189 0.000002421 0.000002074 8 7 0.000000702 -0.000000969 -0.000000601 9 7 0.000001250 0.000001203 0.000000151 10 6 -0.000002829 0.000002391 0.000001895 11 6 -0.000002674 0.000001237 0.000001327 12 6 -0.000001428 -0.000000259 0.000000368 13 6 -0.000000084 0.000000025 0.000000037 14 6 0.000000616 -0.000001151 -0.000000715 15 6 0.000002020 -0.000000898 -0.000001017 16 6 0.000000356 -0.000001747 -0.000000871 17 6 0.000000074 -0.000002941 -0.000001334 18 6 0.000000461 -0.000001682 -0.000000918 19 6 0.000001073 0.000000725 -0.000000050 20 6 0.000000587 -0.000001062 -0.000000634 21 6 0.000000085 -0.000001678 -0.000000767 22 6 0.000000268 -0.000001100 -0.000000567 23 6 0.000000963 0.000000082 -0.000000234 24 6 0.000001417 0.000000724 -0.000000109 25 6 0.000001275 0.000000127 -0.000000340 26 6 0.000000064 0.000000530 0.000000181 27 6 0.000000614 0.000001685 0.000000555 28 6 0.000000716 0.000002099 0.000000701 29 6 0.000000174 0.000001407 0.000000557 30 6 -0.000000380 0.000000198 0.000000219 31 6 -0.000000426 -0.000000210 0.000000030 32 1 -0.000003066 0.000003187 0.000002346 33 1 -0.000002763 0.000000949 0.000001246 34 1 0.000000549 0.000000628 0.000000121 35 1 0.000000177 -0.000001867 -0.000000882 36 1 -0.000000041 -0.000003683 -0.000001596 37 1 -0.000000421 -0.000002609 -0.000001011 38 1 -0.000000115 -0.000001573 -0.000000642 39 1 0.000001930 0.000001658 0.000000138 40 1 0.000001627 0.000000599 -0.000000243 41 1 0.000001010 0.000002275 0.000000700 42 1 0.000000284 0.000001777 0.000000691 43 1 -0.000000769 -0.000000393 0.000000071 44 1 -0.000002019 -0.000000961 0.000000167 45 1 -0.000001653 -0.000000641 0.000000236 46 1 0.000002521 -0.000000179 -0.000000841 47 1 0.000002547 -0.000001717 -0.000001535 48 1 0.000002199 -0.000000598 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000039 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= -6.64D-11 DEPred=-2.03D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00221 0.00290 0.00347 0.00687 Eigenvalues --- 0.00855 0.00987 0.01300 0.01387 0.01644 Eigenvalues --- 0.01724 0.01808 0.01899 0.02092 0.02101 Eigenvalues --- 0.02151 0.02159 0.02192 0.02196 0.02204 Eigenvalues --- 0.02209 0.02213 0.02225 0.02233 0.02241 Eigenvalues --- 0.02253 0.02267 0.02271 0.02290 0.02421 Eigenvalues --- 0.02489 0.02555 0.02913 0.03764 0.04538 Eigenvalues --- 0.04828 0.05106 0.05306 0.05442 0.05565 Eigenvalues --- 0.05664 0.05967 0.06688 0.06865 0.07341 Eigenvalues --- 0.07664 0.08454 0.08632 0.09494 0.12732 Eigenvalues --- 0.15236 0.15545 0.15875 0.15955 0.15984 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16048 0.16191 0.17182 0.17368 Eigenvalues --- 0.18902 0.19763 0.21179 0.22016 0.22036 Eigenvalues --- 0.22648 0.22941 0.23269 0.23615 0.24073 Eigenvalues --- 0.24575 0.24693 0.24847 0.24922 0.25011 Eigenvalues --- 0.25036 0.25237 0.25828 0.25968 0.26710 Eigenvalues --- 0.28164 0.29388 0.29690 0.30566 0.31409 Eigenvalues --- 0.33183 0.34200 0.34458 0.34581 0.34607 Eigenvalues --- 0.34718 0.34910 0.34983 0.35361 0.35448 Eigenvalues --- 0.35495 0.35523 0.35545 0.35586 0.35627 Eigenvalues --- 0.35679 0.35803 0.36089 0.36348 0.37514 Eigenvalues --- 0.38994 0.39408 0.40193 0.42363 0.42565 Eigenvalues --- 0.43144 0.43777 0.45831 0.46144 0.46535 Eigenvalues --- 0.46940 0.46997 0.47339 0.47493 0.47698 Eigenvalues --- 0.48060 0.49442 0.50413 0.51461 0.52461 Eigenvalues --- 0.53068 0.53635 0.54149 0.56265 0.60183 Eigenvalues --- 0.65038 0.68379 1.30637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.49712815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57476837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.089712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.944568 6.662030 2 9 0 -2.015802 10.801296 2.890785 3 9 0 2.345724 9.537562 -0.061203 4 8 0 1.107299 8.410613 4.436686 5 7 0 1.135673 11.166819 5.059068 6 7 0 2.180026 10.896455 5.867472 7 7 0 2.709498 12.546059 4.417476 8 7 0 -0.482224 7.355801 6.490061 9 7 0 3.711471 4.228908 12.043225 10 6 0 3.096621 11.747708 5.447572 11 6 0 1.470279 12.146261 4.199433 12 6 0 -0.086460 10.391512 5.136536 13 6 0 -0.045271 9.172128 4.180290 14 6 0 -1.329646 8.305977 4.364295 15 6 0 -1.301556 7.077277 3.445354 16 6 0 -1.462146 7.859049 5.796981 17 6 0 -2.194867 7.254568 8.033984 18 6 0 -0.875721 7.013201 7.768937 19 6 0 2.937666 4.701885 11.323430 20 6 0 0.107753 6.425903 8.697057 21 6 0 -0.142642 6.375304 10.074510 22 6 0 0.779764 5.807949 10.939362 23 6 0 1.975781 5.288835 10.429607 24 6 0 2.242304 5.341857 9.057290 25 6 0 1.310352 5.908291 8.200337 26 6 0 0.058542 9.665423 2.742076 27 6 0 1.172709 9.356779 1.962732 28 6 0 1.261820 9.847914 0.669264 29 6 0 0.281012 10.645963 0.102859 30 6 0 -0.835394 10.960066 0.871446 31 6 0 -0.924255 10.467959 2.162712 32 1 0 4.075270 11.798948 5.903069 33 1 0 0.787118 12.529954 3.453941 34 1 0 0.980999 7.981509 5.302108 35 1 0 -2.195649 8.925373 4.117024 36 1 0 -2.751497 7.049354 8.936263 37 1 0 -1.056529 6.797034 10.478910 38 1 0 0.584896 5.771866 12.005118 39 1 0 3.171421 4.938593 8.670672 40 1 0 1.506009 5.947054 7.135042 41 1 0 1.964447 8.741289 2.369778 42 1 0 0.393633 11.009112 -0.911514 43 1 0 -1.635850 11.580369 0.485833 44 1 0 -0.933727 11.037851 4.901442 45 1 0 -0.172708 10.050775 6.169873 46 1 0 -0.412674 6.478406 3.654109 47 1 0 -2.188568 6.461749 3.609460 48 1 0 -1.281123 7.383884 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825001 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662382 4.225983 4.799449 0.000000 5 N 5.454598 3.842766 5.507801 2.825745 0.000000 6 N 5.983067 5.145357 6.084672 3.062238 1.348069 7 N 7.641370 5.263406 5.407583 4.435011 2.188806 8 N 2.555611 5.213261 7.461664 2.802778 4.380547 9 N 9.344184 12.639822 13.287748 9.062439 10.175844 10 C 7.256683 5.793938 5.982908 4.014410 2.081750 11 C 6.585878 3.959072 5.071955 3.760732 1.345452 12 C 4.073075 2.988926 5.801830 2.416363 1.449383 13 C 4.022422 2.863565 4.882690 1.405013 2.479047 14 C 2.842270 2.978030 5.883041 2.440264 3.839912 15 C 3.722909 3.832233 5.625975 2.926279 5.026779 16 C 1.734531 4.172449 7.185792 2.959168 4.270190 17 C 1.717148 6.250108 9.558299 5.018097 5.937031 18 C 2.539683 6.280590 8.835225 4.121775 5.351789 19 C 8.189207 11.526021 12.383216 8.033191 9.180675 20 C 3.984726 7.574057 9.560232 4.805093 6.063651 21 C 4.697106 8.643150 10.905252 6.122899 7.053182 22 C 6.072068 9.875642 11.720694 7.011843 7.963795 23 C 6.755772 10.156466 11.324559 6.812845 8.006196 24 C 6.293487 9.271608 10.038005 5.661756 7.151265 25 C 4.977501 7.949600 9.082766 4.524148 6.127822 26 C 5.240032 2.369646 3.620210 2.355026 2.963588 27 C 6.417396 3.621397 2.346265 2.649520 3.586770 28 C 7.575371 4.072701 1.343409 4.035243 4.585391 29 C 7.800306 3.615524 2.349150 4.945867 5.056258 30 C 6.866687 2.344419 3.607334 4.794237 4.632929 31 C 5.546928 1.353764 4.062536 3.678430 3.622235 32 H 8.060487 6.868066 6.608913 4.737081 3.123005 33 H 6.736618 3.340922 4.872361 4.247031 2.134493 34 H 4.172165 4.769328 5.748815 0.974185 3.198311 35 H 2.833386 2.248354 6.201324 3.358069 4.124225 36 H 2.453230 7.153050 10.636129 6.081902 6.862671 37 H 4.418208 8.633306 11.409636 6.617723 7.299004 38 H 6.771836 10.729859 12.762331 8.032251 8.812292 39 H 7.120627 9.730656 9.903430 5.851680 7.481896 40 H 4.918035 7.347145 8.085964 3.675489 5.629633 41 H 6.583257 4.511924 2.586328 2.261892 3.715151 42 H 8.832775 4.506222 2.588272 5.988720 6.018583 43 H 7.288769 2.556386 4.508353 5.760335 5.363473 44 H 4.097143 2.295558 6.134615 3.359191 2.079397 45 H 3.530556 3.835713 6.740341 2.707856 2.047267 46 H 4.207384 4.673335 5.547137 2.579955 5.133469 47 H 3.480933 4.402046 6.595013 3.917285 5.940507 48 H 4.618723 3.530172 4.882205 3.304297 5.218929 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473414 6.435953 0.000000 9 N 9.216368 11.328328 7.629035 0.000000 10 C 1.319504 1.359532 5.760535 10.020630 0.000000 11 C 2.201843 1.320244 5.657540 11.368048 2.088464 12 C 2.434378 3.602291 3.347268 10.005215 3.473904 13 C 3.282048 4.362158 2.970692 10.018697 4.255714 14 C 4.613883 5.856263 2.477870 10.049942 5.710590 15 C 5.707381 6.851362 3.165299 10.352151 6.720547 16 C 4.743019 6.424462 1.301486 8.885933 6.002175 17 C 6.090715 8.070429 2.308050 7.753288 7.407947 18 C 5.294603 7.395851 1.381209 6.860333 6.601802 19 C 8.289403 10.453485 6.488480 1.157837 9.175761 20 C 5.682139 7.908236 2.466498 5.386132 6.914773 21 C 6.598088 8.843923 3.731617 4.830843 7.795133 22 C 7.319679 9.573976 4.876960 3.508104 8.414768 23 C 7.231887 9.452585 5.082732 2.596118 8.233711 24 C 6.405652 8.581764 4.250845 3.508977 7.402354 25 C 5.574978 7.767086 2.869436 4.832545 6.698303 26 C 3.972939 4.258239 4.435558 11.375894 4.570070 27 C 4.316514 4.308016 5.219140 11.591235 4.643500 28 C 5.381813 4.839923 6.567648 12.920566 5.459665 29 C 6.074518 5.303191 7.225237 13.982811 6.140640 30 C 5.835845 5.258894 6.684631 13.812716 6.084575 31 C 4.852363 4.754643 5.348539 12.571407 5.347477 32 H 2.099454 2.151859 6.391938 9.753941 1.080675 33 H 3.230116 2.150397 6.131975 12.297765 3.149647 34 H 3.202221 4.960384 1.985892 8.184141 4.322184 35 H 5.108402 6.104106 3.321248 10.944200 6.143619 36 H 6.966892 8.969709 3.350733 7.705718 8.273208 37 H 6.967489 9.163800 4.068533 5.637037 8.189761 38 H 8.153316 10.391148 5.836391 3.486782 9.220676 39 H 6.658597 8.727920 4.893576 3.488470 7.533791 40 H 5.153407 7.237432 2.520643 5.648571 6.247014 41 H 4.114010 4.384569 4.988237 10.816157 4.448954 42 H 7.011316 6.010289 8.300429 14.993482 6.949075 43 H 6.632548 5.939059 7.431593 14.704120 6.858800 44 H 3.263230 3.972657 4.035475 10.906175 4.128663 45 H 2.518328 4.195766 2.731521 9.136589 3.753639 46 H 5.580343 6.866375 2.969391 9.614889 6.580060 47 H 6.621923 7.852565 3.465372 10.532067 7.697612 48 H 6.029986 6.830429 4.170229 11.310452 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550161 0.000000 14 C 4.755475 2.547808 1.560030 0.000000 15 C 5.826346 3.914167 2.550840 1.534582 0.000000 16 C 5.434286 2.956699 2.519008 1.506616 2.483366 17 C 7.215660 4.762458 4.811316 3.914166 4.678137 18 C 6.677828 4.354935 4.269543 3.670001 4.344975 19 C 10.407848 8.932797 8.938984 8.923508 9.256218 20 C 7.403215 5.333018 5.288322 4.936964 5.476387 21 C 8.391782 6.365271 6.524840 6.143536 6.766207 22 C 9.277805 7.445280 7.594961 7.343110 7.880561 23 C 9.278733 7.635886 7.630110 7.537706 7.919549 24 C 8.396113 6.804004 6.609773 6.600684 6.860353 25 C 7.412495 5.606892 5.352675 5.237720 5.549636 26 C 3.204910 2.506326 1.524001 2.531157 3.007153 27 C 3.587839 3.567802 2.536758 3.624013 3.676450 28 C 4.217576 4.697859 3.806899 4.769331 4.685510 29 C 4.521854 5.053482 4.347884 5.121483 5.139292 30 C 4.218849 4.367510 3.843107 4.414575 4.681705 31 C 3.563527 3.090530 2.553902 3.112150 3.644756 32 H 3.131930 4.459646 5.181410 6.616781 7.566029 33 H 1.081521 2.857831 3.534890 4.811592 5.839034 34 H 4.335948 2.641022 1.931134 2.514726 3.078185 35 H 4.880568 2.763629 2.165413 1.093049 2.160092 36 H 8.138760 5.719298 5.869336 4.950117 5.679189 37 H 8.627330 6.511703 6.807079 6.303969 7.043400 38 H 10.116598 8.304775 8.554930 8.274623 8.861849 39 H 8.650800 7.268991 6.959415 7.081226 7.203155 40 H 6.859245 5.126713 4.640919 4.613295 4.772172 41 H 3.896880 3.818953 2.739077 3.875389 3.820023 42 H 5.345470 6.098428 5.430803 6.173394 6.108625 43 H 4.874330 5.044108 4.688132 5.085063 5.398921 44 H 2.738729 1.091277 2.188683 2.812191 4.235757 45 H 3.312567 1.091479 2.178692 2.764587 4.187958 46 H 5.997288 4.197190 2.769113 2.164536 1.091942 47 H 6.785935 4.711036 3.502246 2.169954 1.092061 48 H 5.787799 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715914 3.024646 2.501996 3.721347 1.400941 22 C 5.973044 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939039 3.765013 2.455297 2.420998 25 C 4.155517 3.758550 2.487137 3.722536 1.400320 26 C 3.861079 6.236535 5.759902 10.323067 6.779285 27 C 4.887446 7.253962 6.587901 10.602160 7.421273 28 C 6.137513 8.538925 7.937887 11.949952 8.802698 29 C 6.574840 8.974090 8.561761 12.972706 9.575968 30 C 5.854061 8.178071 7.946997 12.753227 9.093313 31 C 4.505957 6.812648 6.585398 11.492641 7.752478 32 H 6.796840 8.031613 7.134224 9.002375 7.239970 33 H 5.689146 7.595968 7.198527 11.306299 8.075347 34 H 2.495767 4.251790 3.235781 7.130274 3.835120 35 H 2.120691 4.258423 4.328404 9.804135 5.703482 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817973 2.735473 2.724587 4.588731 2.160623 38 H 6.862047 5.069063 4.649683 2.673029 3.405687 39 H 6.185233 5.879300 4.636431 2.673537 3.405709 40 H 3.775722 4.026683 2.685355 4.598117 2.150420 41 H 4.926013 7.182859 6.340643 9.870756 6.988761 42 H 7.640074 10.040861 9.639959 13.998110 10.649515 43 H 6.487425 8.717777 8.630204 13.626595 9.850526 44 H 3.344548 5.071147 4.942034 9.817030 6.063121 45 H 2.570090 3.922094 3.504011 8.052590 4.427755 46 H 2.756714 4.791863 4.175192 8.555659 5.070002 47 H 2.695438 4.494999 4.396467 9.427658 5.581937 48 H 3.437629 5.711862 5.399785 10.230811 6.521911 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039276 9.088222 9.051435 7.958892 6.743567 27 C 8.741870 9.660668 9.427676 8.221702 7.128726 28 C 10.123744 11.046657 10.796261 9.572089 8.499415 29 C 10.855959 11.877919 11.756394 10.590658 9.437915 30 C 10.305161 11.424360 11.464031 10.394447 9.156272 31 C 8.941885 10.082111 10.177185 9.156376 7.889041 32 H 8.037886 8.492154 8.202376 7.416393 6.900873 33 H 9.087140 10.060663 10.124556 9.229508 8.163852 34 H 5.159292 6.045122 5.876337 4.760257 3.578609 35 H 6.797745 8.069431 8.394876 7.546074 6.169949 36 H 2.925077 4.245385 5.260861 5.279038 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330702 9.134863 8.768147 7.507073 6.515300 42 H 11.935347 12.947760 12.800227 11.615181 10.482585 43 H 11.012043 12.183279 12.308774 11.288444 10.018291 44 H 7.008980 8.169726 8.489819 7.733214 6.498538 45 H 5.362480 6.454209 6.740728 6.028546 4.845867 46 H 6.426905 7.412580 7.281976 6.126583 4.895104 47 H 6.781605 7.935107 8.076629 7.110952 5.798699 48 H 7.826556 8.927482 8.917217 7.806514 6.524562 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469489 6.254179 7.026252 7.080648 33 H 3.040249 3.527241 3.895267 3.877540 3.430215 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742177 4.021557 4.969127 5.020737 4.064978 36 H 7.287530 8.327890 9.606349 10.008034 9.165501 37 H 8.326443 9.167720 10.531466 11.147453 10.472970 38 H 10.061849 10.679263 12.065405 12.865184 12.365004 39 H 8.196414 8.277178 9.579694 10.692800 10.636759 40 H 5.934609 6.204040 7.555305 8.545875 8.357338 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914031 4.965437 4.031946 45 H 3.457133 4.471221 5.688209 6.113000 5.416576 46 H 3.348272 3.695839 4.802792 5.519158 5.292181 47 H 4.008165 4.731923 5.658272 5.991888 5.437155 48 H 2.668162 3.178418 3.940006 4.283138 3.913512 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974541 4.164679 0.000000 34 H 4.434888 4.950607 4.913417 0.000000 35 H 2.795595 7.125435 4.725419 3.519431 0.000000 36 H 7.804273 8.852325 8.521422 5.292214 5.201296 37 H 9.091333 8.502519 9.252870 5.688039 6.804485 38 H 11.009260 9.259775 10.901160 7.068930 8.938572 39 H 9.471114 7.452586 9.514618 5.040289 8.089225 40 H 7.146246 6.508726 7.576403 2.788242 5.628596 41 H 3.371775 5.127280 4.112845 3.184806 4.515877 42 H 3.388295 7.785682 4.639503 6.936892 6.027648 43 H 2.134419 7.874714 3.947423 6.557148 4.532982 44 H 2.797411 5.164550 2.698691 3.628765 2.582697 45 H 4.098318 4.601370 3.800510 2.523077 3.094029 46 H 4.289815 7.314891 6.172584 2.630122 3.062831 47 H 4.443116 8.542951 6.760326 3.901395 2.515375 48 H 3.113493 7.776573 5.645922 3.730018 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305719 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293394 4.959748 4.301510 0.000000 40 H 4.752454 4.297734 4.959514 2.479667 0.000000 41 H 8.259630 8.869298 10.176464 7.457784 5.543073 42 H 11.070242 12.230549 13.939323 11.678425 9.571253 43 H 9.653214 11.094029 13.090621 11.585104 9.263773 44 H 5.957532 7.007693 8.972126 8.261979 6.071038 45 H 4.828209 5.471359 7.275515 6.600879 4.537639 46 H 5.804932 6.862506 8.440006 6.354736 4.010059 47 H 5.388600 6.970171 8.868773 7.527640 5.132694 48 H 6.710715 8.106135 9.919343 8.072265 5.681554 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529370 0.000000 44 H 4.481398 5.962647 4.503876 0.000000 45 H 4.552242 7.168347 6.065373 1.778310 0.000000 46 H 3.524322 6.482464 6.128960 4.755615 4.375897 47 H 4.897004 6.912704 6.021861 4.917779 4.847734 48 H 3.518099 5.185987 4.624880 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722591 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119124493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 -0.000020 0.000024 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2066 701. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000163 -0.000003344 -0.000001481 2 9 -0.000001049 -0.000001291 -0.000000228 3 9 0.000001188 0.000003292 0.000001068 4 8 0.000000528 0.000000848 0.000000531 5 7 -0.000002680 0.000000896 0.000001088 6 7 -0.000002139 0.000001773 0.000001605 7 7 -0.000003318 0.000002472 0.000002302 8 7 0.000000690 -0.000001095 -0.000000669 9 7 0.000001157 0.000001195 0.000000051 10 6 -0.000002456 0.000002258 0.000001608 11 6 -0.000002819 0.000001081 0.000001335 12 6 -0.000001113 -0.000000442 0.000000103 13 6 -0.000000360 -0.000000055 0.000000346 14 6 0.000001137 -0.000000837 -0.000000627 15 6 0.000001865 -0.000001003 -0.000000979 16 6 0.000000185 -0.000001689 -0.000000729 17 6 0.000000049 -0.000002860 -0.000001139 18 6 0.000000442 -0.000001650 -0.000001167 19 6 0.000001197 0.000000738 0.000000065 20 6 0.000000492 -0.000001040 -0.000000487 21 6 0.000000125 -0.000001672 -0.000000807 22 6 0.000000232 -0.000001045 -0.000000645 23 6 0.000000926 0.000000057 -0.000000064 24 6 0.000001173 0.000000850 -0.000000407 25 6 0.000001532 -0.000000042 -0.000000342 26 6 0.000000113 0.000000467 -0.000000100 27 6 0.000000682 0.000001589 0.000000621 28 6 0.000000617 0.000002161 0.000000622 29 6 0.000000304 0.000001453 0.000000472 30 6 -0.000000332 0.000000160 0.000000290 31 6 -0.000000478 -0.000000270 -0.000000153 32 1 -0.000003034 0.000003190 0.000002396 33 1 -0.000002669 0.000001081 0.000001272 34 1 0.000000478 0.000000695 -0.000000079 35 1 0.000000169 -0.000001859 -0.000000900 36 1 -0.000000003 -0.000003702 -0.000001548 37 1 -0.000000427 -0.000002517 -0.000000993 38 1 -0.000000099 -0.000001539 -0.000000620 39 1 0.000001971 0.000001587 0.000000141 40 1 0.000001609 0.000000571 -0.000000243 41 1 0.000000943 0.000002342 0.000000714 42 1 0.000000294 0.000001762 0.000000721 43 1 -0.000000835 -0.000000393 0.000000100 44 1 -0.000002092 -0.000000996 0.000000144 45 1 -0.000001720 -0.000000645 0.000000210 46 1 0.000002550 -0.000000127 -0.000000853 47 1 0.000002574 -0.000001746 -0.000001546 48 1 0.000002237 -0.000000659 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000094 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= 5.28D-11 DEPred=-2.09D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00237 0.00292 0.00362 0.00677 Eigenvalues --- 0.00827 0.00989 0.01293 0.01365 0.01644 Eigenvalues --- 0.01724 0.01808 0.01900 0.02094 0.02102 Eigenvalues --- 0.02151 0.02159 0.02193 0.02196 0.02202 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02242 Eigenvalues --- 0.02252 0.02266 0.02272 0.02291 0.02425 Eigenvalues --- 0.02490 0.02556 0.02921 0.03710 0.04534 Eigenvalues --- 0.04838 0.05115 0.05291 0.05451 0.05565 Eigenvalues --- 0.05663 0.05957 0.06697 0.06876 0.07312 Eigenvalues --- 0.07658 0.08467 0.08634 0.09482 0.12717 Eigenvalues --- 0.15342 0.15575 0.15851 0.15955 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16017 0.16043 0.16175 0.17259 0.17374 Eigenvalues --- 0.18925 0.19621 0.21268 0.22034 0.22086 Eigenvalues --- 0.22849 0.22937 0.23228 0.23612 0.24082 Eigenvalues --- 0.24552 0.24701 0.24871 0.24931 0.25018 Eigenvalues --- 0.25036 0.25276 0.25794 0.25970 0.26903 Eigenvalues --- 0.28056 0.29406 0.29686 0.30581 0.31383 Eigenvalues --- 0.33170 0.34206 0.34461 0.34582 0.34609 Eigenvalues --- 0.34700 0.34892 0.34953 0.35351 0.35445 Eigenvalues --- 0.35494 0.35518 0.35545 0.35586 0.35624 Eigenvalues --- 0.35681 0.35797 0.36087 0.36353 0.37485 Eigenvalues --- 0.38983 0.39342 0.40145 0.42353 0.42562 Eigenvalues --- 0.43159 0.43807 0.45830 0.46117 0.46579 Eigenvalues --- 0.46905 0.46977 0.47211 0.47421 0.47701 Eigenvalues --- 0.48055 0.49318 0.50403 0.51458 0.52450 Eigenvalues --- 0.53118 0.53641 0.54127 0.56298 0.60171 Eigenvalues --- 0.65028 0.68412 1.30558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.20100041D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53943599D-03 Quartic linear search produced a step of -0.86940. Iteration 1 RMS(Cart)= 0.00004591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 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0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.525672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.944614 6.662045 2 9 0 -2.015808 10.801278 2.890771 3 9 0 2.345743 9.537572 -0.061192 4 8 0 1.107311 8.410636 4.436700 5 7 0 1.135645 11.166847 5.059070 6 7 0 2.180003 10.896494 5.867473 7 7 0 2.709455 12.546103 4.417476 8 7 0 -0.482219 7.355789 6.490058 9 7 0 3.711449 4.228836 12.043207 10 6 0 3.096588 11.747755 5.447571 11 6 0 1.470241 12.146291 4.199433 12 6 0 -0.086476 10.391522 5.136533 13 6 0 -0.045267 9.172135 4.180293 14 6 0 -1.329632 8.305969 4.364293 15 6 0 -1.301517 7.077261 3.445365 16 6 0 -1.462137 7.859052 5.796983 17 6 0 -2.194851 7.254611 8.033999 18 6 0 -0.875713 7.013212 7.768941 19 6 0 2.937649 4.701829 11.323417 20 6 0 0.107756 6.425899 8.697057 21 6 0 -0.142609 6.375355 10.074518 22 6 0 0.779790 5.807984 10.939366 23 6 0 1.975771 5.288798 10.429599 24 6 0 2.242264 5.341764 9.057273 25 6 0 1.310319 5.908214 8.200325 26 6 0 0.058548 9.665425 2.742076 27 6 0 1.172722 9.356787 1.962738 28 6 0 1.261832 9.847917 0.669268 29 6 0 0.281019 10.645954 0.102855 30 6 0 -0.835393 10.960049 0.871436 31 6 0 -0.924255 10.467947 2.162704 32 1 0 4.075237 11.799006 5.903068 33 1 0 0.787075 12.529978 3.453942 34 1 0 0.981005 7.981521 5.302115 35 1 0 -2.195641 8.925351 4.117009 36 1 0 -2.751476 7.049416 8.936285 37 1 0 -1.056466 6.797144 10.478925 38 1 0 0.584947 5.771944 12.005128 39 1 0 3.171354 4.938443 8.670646 40 1 0 1.505951 5.946935 7.135024 41 1 0 1.964464 8.741308 2.369792 42 1 0 0.393640 11.009099 -0.911519 43 1 0 -1.635855 11.580341 0.485818 44 1 0 -0.933751 11.037848 4.901432 45 1 0 -0.172726 10.050788 6.169871 46 1 0 -0.412629 6.478405 3.654133 47 1 0 -2.188523 6.461723 3.609468 48 1 0 -1.281079 7.383858 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824980 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454554 3.842761 5.507808 2.825747 0.000000 6 N 5.983028 5.145352 6.084670 3.062233 1.348069 7 N 7.641326 5.263398 5.407589 4.435011 2.188806 8 N 2.555611 5.213267 7.461664 2.802783 4.380568 9 N 9.344183 12.639840 13.287750 9.062446 10.175899 10 C 7.256642 5.793931 5.982905 4.014405 2.081751 11 C 6.585834 3.959065 5.071967 3.760736 1.345452 12 C 4.073034 2.988924 5.801833 2.416362 1.449382 13 C 4.022406 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883039 2.440264 3.839912 15 C 3.722935 3.832242 5.625974 2.926276 5.026779 16 C 1.734530 4.172447 7.185791 2.959169 4.270186 17 C 1.717148 6.250096 9.558296 5.018090 5.937002 18 C 2.539682 6.280590 8.835223 4.121773 5.351789 19 C 8.189205 11.526037 12.383218 8.033197 9.180725 20 C 3.984725 7.574063 9.560232 4.805095 6.063670 21 C 4.697107 8.643141 10.905234 6.122880 7.053158 22 C 6.072069 9.875639 11.720679 7.011828 7.963789 23 C 6.755771 10.156479 11.324560 6.812850 8.006238 24 C 6.293484 9.271635 10.038024 5.661783 7.151351 25 C 4.977498 7.949626 9.082786 4.524179 6.127904 26 C 5.240019 2.369646 3.620210 2.355026 2.963590 27 C 6.417389 3.621397 2.346265 2.649522 3.586775 28 C 7.575364 4.072701 1.343409 4.035244 4.585396 29 C 7.800296 3.615524 2.349150 4.945869 5.056261 30 C 6.866674 2.344419 3.607334 4.794238 4.632929 31 C 5.546912 1.353764 4.062536 3.678430 3.622235 32 H 8.060448 6.868058 6.608906 4.737074 3.123005 33 H 6.736574 3.340916 4.872382 4.247040 2.134494 34 H 4.172154 4.769329 5.748815 0.974185 3.198325 35 H 2.833385 2.248355 6.201318 3.358069 4.124226 36 H 2.453231 7.153036 10.636125 6.081893 6.862634 37 H 4.418211 8.633279 11.409604 6.617687 7.298937 38 H 6.771838 10.729847 12.762306 8.032226 8.812262 39 H 7.120623 9.730695 9.903465 5.851726 7.482019 40 H 4.918028 7.347184 8.086003 3.675552 5.629759 41 H 6.583252 4.511924 2.586328 2.261894 3.715157 42 H 8.832766 4.506222 2.588272 5.988721 6.018587 43 H 7.288753 2.556385 4.508353 5.760336 5.363471 44 H 4.097094 2.295555 6.134619 3.359190 2.079397 45 H 3.530508 3.835712 6.740344 2.707855 2.047267 46 H 4.207409 4.673343 5.547140 2.579951 5.133467 47 H 3.480975 4.402056 6.595011 3.917282 5.940507 48 H 4.618747 3.530187 4.882201 3.304292 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473436 6.435973 0.000000 9 N 9.216435 11.328402 7.629034 0.000000 10 C 1.319505 1.359532 5.760556 10.020709 0.000000 11 C 2.201843 1.320244 5.657559 11.368108 2.088464 12 C 2.434378 3.602291 3.347285 10.005252 3.473904 13 C 3.282044 4.362157 2.970699 10.018709 4.255710 14 C 4.613882 5.856261 2.477867 10.049936 5.710587 15 C 5.707375 6.851360 3.165278 10.352113 6.720541 16 C 4.743016 6.424459 1.301486 8.885931 6.002172 17 C 6.090689 8.070399 2.308050 7.753286 7.407920 18 C 5.294606 7.395853 1.381209 6.860332 6.601805 19 C 8.289464 10.453551 6.488479 1.157837 9.175832 20 C 5.682163 7.908259 2.466498 5.386131 6.914798 21 C 6.598063 8.843897 3.731613 4.830843 7.795108 22 C 7.319674 9.573971 4.876957 3.508105 8.414764 23 C 7.231940 9.452640 5.082730 2.596118 8.233770 24 C 6.405757 8.581870 4.250847 3.508976 7.402469 25 C 5.575077 7.767181 2.869439 4.832544 6.698406 26 C 3.972935 4.258237 4.435563 11.375905 4.570065 27 C 4.316511 4.308019 5.219143 11.591241 4.643495 28 C 5.381811 4.839926 6.567649 12.920572 5.459661 29 C 6.074515 5.303190 7.225239 13.982820 6.140634 30 C 5.835841 5.258890 6.684634 13.812728 6.084568 31 C 4.852359 4.754638 5.348544 12.571420 5.347471 32 H 2.099454 2.151859 6.391960 9.754031 1.080675 33 H 3.230116 2.150396 6.131994 12.297821 3.149647 34 H 3.202232 4.960397 1.985894 8.184149 4.322195 35 H 5.108403 6.104105 3.321250 10.944203 6.143618 36 H 6.966857 8.969670 3.350734 7.705714 8.273172 37 H 6.967416 9.163725 4.068526 5.637038 8.189685 38 H 8.153283 10.391113 5.836386 3.486782 9.220641 39 H 6.658748 8.728075 4.893580 3.488468 7.533959 40 H 5.153558 7.237576 2.520649 5.648570 6.247170 41 H 4.114008 4.384574 4.988238 10.816160 4.448950 42 H 7.011313 6.010289 8.300431 14.993490 6.949070 43 H 6.632544 5.939054 7.431596 14.704133 6.858793 44 H 3.263232 3.972657 4.035489 10.906213 4.128665 45 H 2.518332 4.195767 2.731543 9.136630 3.753642 46 H 5.580334 6.866372 2.969363 9.614839 6.580051 47 H 6.621918 7.852563 3.465346 10.532018 7.697607 48 H 6.029981 6.830429 4.170212 11.310413 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826347 3.914166 2.550839 1.534582 0.000000 16 C 5.434282 2.956694 2.519006 1.506616 2.483365 17 C 7.215630 4.762432 4.811305 3.914166 4.678147 18 C 6.677828 4.354933 4.269542 3.669999 4.344966 19 C 10.407903 8.932831 8.938995 8.923503 9.256183 20 C 7.403234 5.333031 5.288325 4.936961 5.476367 21 C 8.391758 6.365252 6.524825 6.143529 6.766196 22 C 9.277799 7.445274 7.594952 7.343104 7.880543 23 C 9.278779 7.635915 7.630120 7.537701 7.919517 24 C 8.396202 6.804064 6.609801 6.600682 6.860310 25 C 7.412578 5.606951 5.352705 5.237719 5.549595 26 C 3.204912 2.506327 1.524001 2.531156 3.007155 27 C 3.587848 3.567804 2.536758 3.624011 3.676449 28 C 4.217585 4.697861 3.806900 4.769329 4.685510 29 C 4.521859 5.053484 4.347885 5.121482 5.139295 30 C 4.218849 4.367511 3.843107 4.414574 4.681711 31 C 3.563526 3.090530 2.553902 3.112150 3.644763 32 H 3.131930 4.459646 5.181405 6.616777 7.566021 33 H 1.081521 2.857831 3.534896 4.811595 5.839042 34 H 4.335962 2.641030 1.931135 2.514720 3.078168 35 H 4.880567 2.763632 2.165413 1.093049 2.160093 36 H 8.138722 5.719267 5.869324 4.950119 5.679204 37 H 8.627262 6.511650 6.807046 6.303959 7.043401 38 H 10.116566 8.304752 8.554911 8.274614 8.861836 39 H 8.650930 7.269077 6.959459 7.081227 7.203102 40 H 6.859371 5.126806 4.640972 4.613298 4.772117 41 H 3.896890 3.818955 2.739077 3.875387 3.820018 42 H 5.345475 6.098430 5.430804 6.173393 6.108629 43 H 4.874328 5.044108 4.688132 5.085063 5.398929 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764586 4.187955 46 H 5.997290 4.197186 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787803 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861077 6.236528 5.759900 10.323077 6.779288 27 C 4.887445 7.253957 6.587900 10.602165 7.421274 28 C 6.137512 8.538920 7.937885 11.949957 8.802698 29 C 6.574839 8.974084 8.561759 12.972714 9.575970 30 C 5.854058 8.178063 7.946995 12.753238 9.093316 31 C 4.505955 6.812639 6.585397 11.492653 7.752482 32 H 6.796838 8.031587 7.134228 9.002456 7.239998 33 H 5.689143 7.595940 7.198527 11.306349 8.075365 34 H 2.495764 4.251782 3.235778 7.130281 3.835121 35 H 2.120692 4.258425 4.328405 9.804137 5.703485 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817967 2.735482 2.724587 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026675 2.685353 4.598117 2.150419 41 H 4.926013 7.182855 6.340641 9.870759 6.988760 42 H 7.640072 10.040855 9.639957 13.998117 10.649516 43 H 6.487422 8.717767 8.630202 13.626607 9.850528 44 H 3.344540 5.071117 4.942031 9.817065 6.063133 45 H 2.570084 3.922061 3.504009 8.052628 4.427771 46 H 2.756712 4.791872 4.175178 8.555612 5.069974 47 H 2.695438 4.495018 4.396456 9.427612 5.581912 48 H 3.437629 5.711872 5.399776 10.230775 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088212 9.051442 7.958918 6.743592 27 C 8.741853 9.660654 9.427680 8.221725 7.128750 28 C 10.123728 11.046644 10.796265 9.572110 8.499437 29 C 10.855944 11.877908 11.756400 10.590681 9.437937 30 C 10.305148 11.424352 11.464040 10.394471 9.156294 31 C 8.941872 10.082104 10.177195 9.156401 7.889065 32 H 8.037861 8.492150 8.202442 7.416521 6.900985 33 H 9.087118 10.060658 10.124598 9.229589 8.163926 34 H 5.159274 6.045110 5.876343 4.760284 3.578641 35 H 6.797744 8.069431 8.394878 7.546079 6.169954 36 H 2.925084 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134848 8.768149 7.507095 6.515323 42 H 11.935332 12.947749 12.800232 11.615202 10.482606 43 H 11.012031 12.183272 12.308783 11.288468 10.018313 44 H 7.008963 8.169722 8.489848 7.733270 6.498591 45 H 5.362460 6.454204 6.740761 6.028613 4.845934 46 H 6.426887 7.412553 7.281933 6.126527 4.895051 47 H 6.781599 7.935090 8.076588 7.110890 5.798640 48 H 7.826545 8.927463 8.917185 7.806472 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469481 6.254171 7.026243 7.080640 33 H 3.040259 3.527259 3.895287 3.877554 3.430222 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287521 8.327884 9.606343 10.008027 9.165491 37 H 8.326411 9.167688 10.531434 11.147423 10.472942 38 H 10.061830 10.679240 12.065382 12.865164 12.364987 39 H 8.196454 8.277217 9.579732 10.692837 10.636796 40 H 5.934655 6.204085 7.555346 8.545913 8.357376 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914035 4.965439 4.031947 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348276 3.695841 4.802796 5.519165 5.292189 47 H 4.008167 4.731922 5.658272 5.991891 5.437161 48 H 2.668165 3.178415 3.940005 4.283143 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950617 4.913432 0.000000 35 H 2.795592 7.125434 4.725419 3.519428 0.000000 36 H 7.804262 8.852289 8.521385 5.292204 5.201299 37 H 9.091304 8.502439 9.252806 5.688005 6.804481 38 H 11.009244 9.259737 10.901131 7.068909 8.938571 39 H 9.471153 7.452772 9.514735 5.040332 8.089232 40 H 7.146287 6.508892 7.576516 2.788308 5.628602 41 H 3.371775 5.127273 4.112864 3.184806 4.515873 42 H 3.388295 7.785673 4.639517 6.936892 6.027643 43 H 2.134419 7.874706 3.947425 6.557148 4.532978 44 H 2.797411 5.164553 2.698689 3.628770 2.582697 45 H 4.098318 4.601374 3.800510 2.523086 3.094032 46 H 4.289822 7.314879 6.172593 2.630099 3.062831 47 H 4.443122 8.542943 6.760333 3.901378 2.515376 48 H 3.113503 7.776564 5.645934 3.730001 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869264 10.176438 7.457823 5.543121 42 H 11.070235 12.230519 13.939303 11.678461 9.571290 43 H 9.653202 11.094002 13.090605 11.585141 9.263809 44 H 5.957496 7.007643 8.972106 8.262058 6.071118 45 H 4.828170 5.471301 7.275492 6.600970 4.537740 46 H 5.804945 6.862501 8.439986 6.354669 4.009989 47 H 5.388625 6.970187 8.868767 7.527561 5.132610 48 H 6.710730 8.106133 9.919329 8.072215 5.681505 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962650 4.503876 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524320 6.482472 6.128969 4.755612 4.375890 47 H 4.896999 6.912708 6.021868 4.917778 4.847730 48 H 3.518091 5.185991 4.624892 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115999408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000010 0.000019 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 4.76D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 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 0.000000013 -0.000003363 -0.000001473 2 9 -0.000001006 -0.000001364 -0.000000281 3 9 0.000001243 0.000003272 0.000001043 4 8 0.000000459 0.000000885 0.000000294 5 7 -0.000002129 0.000000746 0.000001023 6 7 -0.000002271 0.000001504 0.000001278 7 7 -0.000003136 0.000002389 0.000001994 8 7 0.000000654 -0.000000976 -0.000000636 9 7 0.000001220 0.000001244 0.000000135 10 6 -0.000002819 0.000002451 0.000001986 11 6 -0.000002760 0.000001434 0.000001523 12 6 -0.000001546 -0.000000278 0.000000317 13 6 -0.000000075 0.000000018 0.000000015 14 6 0.000000649 -0.000001163 -0.000000720 15 6 0.000002048 -0.000000927 -0.000001033 16 6 0.000000464 -0.000001653 -0.000000863 17 6 0.000000110 -0.000002865 -0.000001293 18 6 0.000000433 -0.000001713 -0.000000945 19 6 0.000001205 0.000000628 0.000000066 20 6 0.000000602 -0.000001084 -0.000000608 21 6 0.000000075 -0.000001710 -0.000000786 22 6 0.000000245 -0.000001044 -0.000000538 23 6 0.000000884 0.000000143 -0.000000263 24 6 0.000001419 0.000000704 -0.000000190 25 6 0.000001263 0.000000157 -0.000000346 26 6 -0.000000001 0.000000483 0.000000152 27 6 0.000000593 0.000001684 0.000000554 28 6 0.000000704 0.000002108 0.000000736 29 6 0.000000190 0.000001424 0.000000556 30 6 -0.000000361 0.000000219 0.000000217 31 6 -0.000000406 -0.000000271 0.000000038 32 1 -0.000003057 0.000003182 0.000002327 33 1 -0.000002765 0.000000955 0.000001276 34 1 0.000000562 0.000000649 0.000000095 35 1 0.000000188 -0.000001834 -0.000000845 36 1 -0.000000028 -0.000003655 -0.000001584 37 1 -0.000000417 -0.000002583 -0.000001014 38 1 -0.000000094 -0.000001545 -0.000000636 39 1 0.000001933 0.000001625 0.000000134 40 1 0.000001613 0.000000567 -0.000000238 41 1 0.000001003 0.000002268 0.000000687 42 1 0.000000283 0.000001784 0.000000696 43 1 -0.000000765 -0.000000381 0.000000065 44 1 -0.000001999 -0.000000978 0.000000200 45 1 -0.000001624 -0.000000647 0.000000207 46 1 0.000002485 -0.000000164 -0.000000852 47 1 0.000002527 -0.000001731 -0.000001538 48 1 0.000002191 -0.000000597 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000049 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= -3.14D-11 DEPred=-3.53D-11 R= 8.90D-01 Trust test= 8.90D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00273 0.00285 0.00347 0.00670 Eigenvalues --- 0.00781 0.00989 0.01298 0.01389 0.01649 Eigenvalues --- 0.01761 0.01817 0.01901 0.02084 0.02101 Eigenvalues --- 0.02150 0.02159 0.02192 0.02198 0.02203 Eigenvalues --- 0.02207 0.02212 0.02226 0.02233 0.02242 Eigenvalues --- 0.02251 0.02268 0.02270 0.02289 0.02425 Eigenvalues --- 0.02490 0.02619 0.02921 0.03726 0.04530 Eigenvalues --- 0.04842 0.05088 0.05281 0.05473 0.05565 Eigenvalues --- 0.05664 0.05959 0.06672 0.06822 0.07395 Eigenvalues --- 0.07654 0.08446 0.08646 0.09496 0.12695 Eigenvalues --- 0.15144 0.15546 0.15885 0.15951 0.15986 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16016 0.16046 0.16198 0.17098 0.17370 Eigenvalues --- 0.18938 0.19734 0.21153 0.22036 0.22053 Eigenvalues --- 0.22791 0.22946 0.23255 0.23610 0.24057 Eigenvalues --- 0.24538 0.24703 0.24852 0.24925 0.25018 Eigenvalues --- 0.25040 0.25274 0.25835 0.25978 0.26784 Eigenvalues --- 0.28185 0.29392 0.29690 0.30571 0.31447 Eigenvalues --- 0.33176 0.34193 0.34423 0.34578 0.34602 Eigenvalues --- 0.34717 0.34888 0.34968 0.35355 0.35447 Eigenvalues --- 0.35495 0.35524 0.35544 0.35586 0.35625 Eigenvalues --- 0.35685 0.35802 0.36089 0.36329 0.37394 Eigenvalues --- 0.38930 0.39328 0.40222 0.42416 0.42565 Eigenvalues --- 0.43131 0.43778 0.45828 0.46096 0.46545 Eigenvalues --- 0.46915 0.46984 0.47329 0.47416 0.47693 Eigenvalues --- 0.48058 0.49402 0.50433 0.51508 0.52424 Eigenvalues --- 0.53085 0.53634 0.54139 0.56293 0.60151 Eigenvalues --- 0.65035 0.68352 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.06019564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63722 0.36278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94486 0.00000 -0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 -0.00000 0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 0.00000 1.91723 A34 1.92457 -0.00000 -0.00000 0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A36 1.90005 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-0.00000 2.08656 A55 2.10308 0.00000 -0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A62 2.10298 0.00000 -0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 -0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 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0.00541 D25 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D28 0.01251 0.00000 0.00000 0.00000 0.00000 0.01251 D29 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94356 0.00000 -0.00000 -0.00000 -0.00000 0.94356 D31 3.07107 -0.00000 -0.00000 -0.00000 -0.00000 3.07107 D32 -1.09656 0.00000 -0.00000 -0.00000 -0.00000 -1.09656 D33 3.06496 0.00000 -0.00000 -0.00000 -0.00000 3.06496 D34 -1.09071 -0.00000 -0.00000 -0.00000 -0.00000 -1.09072 D35 1.02484 0.00000 -0.00000 -0.00000 -0.00000 1.02484 D36 -1.11305 0.00000 -0.00000 -0.00000 -0.00000 -1.11305 D37 1.01447 -0.00000 -0.00000 -0.00000 -0.00000 1.01446 D38 3.13002 0.00000 0.00000 -0.00000 -0.00000 3.13002 D39 -1.00748 0.00000 -0.00000 0.00000 -0.00000 -1.00748 D40 1.11562 0.00000 -0.00000 0.00000 0.00000 1.11562 D41 -3.10291 -0.00000 -0.00000 0.00000 -0.00000 -3.10291 D42 -3.12397 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 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 0.000021 0.000004 NO Predicted change in Energy=-1.495846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944579 6.662028 2 9 0 -2.015804 10.801287 2.890781 3 9 0 2.345735 9.537579 -0.061198 4 8 0 1.107305 8.410617 4.436688 5 7 0 1.135655 11.166825 5.059078 6 7 0 2.180014 10.896457 5.867476 7 7 0 2.709469 12.546084 4.417500 8 7 0 -0.482222 7.355787 6.490052 9 7 0 3.711464 4.228892 12.043220 10 6 0 3.096601 11.747721 5.447583 11 6 0 1.470252 12.146281 4.199456 12 6 0 -0.086471 10.391506 5.136537 13 6 0 -0.045269 9.172125 4.180289 14 6 0 -1.329639 8.305965 4.364286 15 6 0 -1.301534 7.077263 3.445350 16 6 0 -1.462143 7.859040 5.796974 17 6 0 -2.194859 7.254584 8.033985 18 6 0 -0.875717 7.013202 7.768932 19 6 0 2.937660 4.701873 11.323426 20 6 0 0.107755 6.425902 8.697052 21 6 0 -0.142609 6.375368 10.074514 22 6 0 0.779794 5.808009 10.939366 23 6 0 1.975778 5.288827 10.429603 24 6 0 2.242271 5.341784 9.057277 25 6 0 1.310322 5.908222 8.200324 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172716 9.356786 1.962733 28 6 0 1.261827 9.847924 0.669266 29 6 0 0.281017 10.645970 0.102860 30 6 0 -0.835392 10.960066 0.871445 31 6 0 -0.924254 10.467955 2.162710 32 1 0 4.075252 11.798961 5.903078 33 1 0 0.787085 12.529981 3.453972 34 1 0 0.981002 7.981506 5.302105 35 1 0 -2.195645 8.925354 4.117009 36 1 0 -2.751484 7.049380 8.936269 37 1 0 -1.056469 6.797154 10.478918 38 1 0 0.584951 5.771977 12.005129 39 1 0 3.171363 4.938467 8.670653 40 1 0 1.505954 5.946936 7.135023 41 1 0 1.964455 8.741299 2.369780 42 1 0 0.393639 11.009122 -0.911512 43 1 0 -1.635850 11.580366 0.485833 44 1 0 -0.933742 11.037839 4.901440 45 1 0 -0.172722 10.050766 6.169873 46 1 0 -0.412649 6.478399 3.654112 47 1 0 -2.188543 6.461729 3.609451 48 1 0 -1.281096 7.383867 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454571 3.842762 5.507810 2.825748 0.000000 6 N 5.983044 5.145352 6.084669 3.062231 1.348069 7 N 7.641343 5.263401 5.407601 4.435018 2.188806 8 N 2.555611 5.213261 7.461665 2.802779 4.380550 9 N 9.344182 12.639823 13.287751 9.062439 10.175851 10 C 7.256659 5.793933 5.982909 4.014407 2.081751 11 C 6.585851 3.959068 5.071979 3.760743 1.345452 12 C 4.073051 2.988924 5.801833 2.416363 1.449382 13 C 4.022413 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978032 5.883040 2.440264 3.839912 15 C 3.722923 3.832243 5.625976 2.926276 5.026781 16 C 1.734530 4.172447 7.185792 2.959168 4.270185 17 C 1.717148 6.250097 9.558298 5.018092 5.937004 18 C 2.539682 6.280585 8.835224 4.121771 5.351776 19 C 8.189205 11.526021 12.383219 8.033190 9.180679 20 C 3.984725 7.574054 9.560232 4.805091 6.063644 21 C 4.697107 8.643127 10.905233 6.122876 7.053128 22 C 6.072069 9.875622 11.720678 7.011823 7.963751 23 C 6.755770 10.156465 11.324561 6.812845 8.006197 24 C 6.293484 9.271626 10.038027 5.661778 7.151314 25 C 4.977498 7.949619 9.082790 4.524175 6.127874 26 C 5.240025 2.369646 3.620210 2.355026 2.963592 27 C 6.417392 3.621397 2.346265 2.649522 3.586777 28 C 7.575367 4.072701 1.343409 4.035244 4.585397 29 C 7.800300 3.615524 2.349150 4.945869 5.056263 30 C 6.866679 2.344419 3.607334 4.794238 4.632931 31 C 5.546919 1.353764 4.062536 3.678430 3.622236 32 H 8.060464 6.868060 6.608909 4.737075 3.123005 33 H 6.736590 3.340921 4.872400 4.247049 2.134493 34 H 4.172160 4.769328 5.748816 0.974185 3.198317 35 H 2.833386 2.248356 6.201320 3.358069 4.124227 36 H 2.453231 7.153038 10.636127 6.081896 6.862639 37 H 4.418210 8.633263 11.409600 6.617683 7.298910 38 H 6.771838 10.729828 12.762303 8.032221 8.812223 39 H 7.120623 9.730688 9.903471 5.851720 7.481980 40 H 4.918028 7.347183 8.086010 3.675549 5.629734 41 H 6.583255 4.511924 2.586328 2.261894 3.715159 42 H 8.832770 4.506222 2.588272 5.988721 6.018588 43 H 7.288759 2.556385 4.508353 5.760336 5.363472 44 H 4.097114 2.295553 6.134617 3.359191 2.079397 45 H 3.530526 3.835710 6.740344 2.707856 2.047267 46 H 4.207397 4.673344 5.547143 2.579952 5.133470 47 H 3.480956 4.402055 6.595013 3.917283 5.940508 48 H 4.618737 3.530187 4.882203 3.304292 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473416 6.435958 0.000000 9 N 9.216376 11.328340 7.629034 0.000000 10 C 1.319505 1.359532 5.760539 10.020642 0.000000 11 C 2.201843 1.320244 5.657545 11.368057 2.088464 12 C 2.434378 3.602291 3.347270 10.005219 3.473905 13 C 3.282043 4.362162 2.970693 10.018697 4.255711 14 C 4.613880 5.856265 2.477868 10.049938 5.710588 15 C 5.707374 6.851367 3.165290 10.352137 6.720544 16 C 4.743014 6.424459 1.301486 8.885932 6.002171 17 C 6.090690 8.070401 2.308050 7.753285 7.407921 18 C 5.294591 7.395840 1.381209 6.860332 6.601791 19 C 8.289409 10.453494 6.488479 1.157837 9.175770 20 C 5.682132 7.908231 2.466498 5.386131 6.914767 21 C 6.598030 8.843862 3.731612 4.830843 7.795072 22 C 7.319631 9.573925 4.876956 3.508104 8.414716 23 C 7.231890 9.452591 5.082731 2.596118 8.233716 24 C 6.405708 8.581827 4.250849 3.508976 7.402418 25 C 5.575037 7.767148 2.869441 4.832544 6.698367 26 C 3.972934 4.258245 4.435559 11.375895 4.570068 27 C 4.316510 4.308029 5.219141 11.591236 4.643499 28 C 5.381810 4.839937 6.567648 12.920568 5.459665 29 C 6.074514 5.303200 7.225237 13.982813 6.140638 30 C 5.835841 5.258897 6.684631 13.812717 6.084571 31 C 4.852359 4.754645 5.348539 12.571408 5.347473 32 H 2.099454 2.151859 6.391941 9.753955 1.080675 33 H 3.230116 2.150396 6.131982 12.297774 3.149647 34 H 3.202220 4.960393 1.985892 8.184141 4.322186 35 H 5.108402 6.104107 3.321248 10.944200 6.143619 36 H 6.966862 8.969674 3.350733 7.705713 8.273176 37 H 6.967388 9.163693 4.068523 5.637038 8.189654 38 H 8.153239 10.391064 5.836385 3.486782 9.220591 39 H 6.658696 8.728030 4.893582 3.488468 7.533904 40 H 5.153522 7.237551 2.520654 5.648571 6.247137 41 H 4.114006 4.384586 4.988237 10.816159 4.448954 42 H 7.011312 6.010298 8.300430 14.993484 6.949073 43 H 6.632544 5.939059 7.431593 14.704120 6.858795 44 H 3.263233 3.972655 4.035476 10.906178 4.128664 45 H 2.518333 4.195766 2.731523 9.136593 3.753643 46 H 5.580333 6.866381 2.969378 9.614870 6.580055 47 H 6.621917 7.852570 3.465362 10.532052 7.697609 48 H 6.029980 6.830437 4.170221 11.310437 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338079 1.550160 0.000000 14 C 4.755479 2.547807 1.560030 0.000000 15 C 5.826355 3.914167 2.550840 1.534582 0.000000 16 C 5.434283 2.956693 2.519006 1.506616 2.483366 17 C 7.215632 4.762435 4.811307 3.914166 4.678146 18 C 6.677816 4.354923 4.269538 3.669999 4.344973 19 C 10.407855 8.932799 8.938984 8.923505 9.256205 20 C 7.403209 5.333012 5.288319 4.936963 5.476381 21 C 8.391726 6.365229 6.524815 6.143528 6.766209 22 C 9.277759 7.445246 7.594942 7.343103 7.880560 23 C 9.278737 7.635886 7.630109 7.537703 7.919537 24 C 8.396167 6.804038 6.609793 6.600687 6.860333 25 C 7.412550 5.606930 5.352698 5.237724 5.549616 26 C 3.204922 2.506327 1.524001 2.531156 3.007156 27 C 3.587860 3.567804 2.536758 3.624012 3.676451 28 C 4.217597 4.697861 3.806900 4.769330 4.685512 29 C 4.521869 5.053484 4.347885 5.121483 5.139297 30 C 4.218857 4.367511 3.843107 4.414575 4.681713 31 C 3.563533 3.090530 2.553902 3.112150 3.644763 32 H 3.131930 4.459647 5.181406 6.616777 7.566022 33 H 1.081521 2.857831 3.534904 4.811601 5.839053 34 H 4.335960 2.641024 1.931134 2.514724 3.078176 35 H 4.880570 2.763631 2.165413 1.093049 2.160093 36 H 8.138726 5.719272 5.869327 4.950119 5.679202 37 H 8.627231 6.511628 6.807036 6.303955 7.043408 38 H 10.116523 8.304722 8.554899 8.274613 8.861852 39 H 8.650894 7.269051 6.959451 7.081233 7.203128 40 H 6.859352 5.126789 4.640969 4.613305 4.772140 41 H 3.896902 3.818955 2.739077 3.875387 3.820020 42 H 5.345485 6.098429 5.430804 6.173394 6.108631 43 H 4.874334 5.044107 4.688132 5.085064 5.398930 44 H 2.738725 1.091277 2.188682 2.812189 4.235757 45 H 3.312565 1.091479 2.178692 2.764584 4.187954 46 H 5.997299 4.197187 2.769114 2.164536 1.091942 47 H 6.785942 4.711035 3.502246 2.169954 1.092060 48 H 5.787812 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539751 4.939033 3.765012 2.455297 2.420997 25 C 4.155520 3.758544 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759898 10.323068 6.779283 27 C 4.887446 7.253959 6.587899 10.602161 7.421272 28 C 6.137512 8.538922 7.937884 11.949954 8.802697 29 C 6.574839 8.974085 8.561758 12.972708 9.575967 30 C 5.854059 8.178064 7.946993 12.753227 9.093311 31 C 4.505956 6.812640 6.585394 11.492642 7.752476 32 H 6.796836 8.031589 7.134213 9.002386 7.239965 33 H 5.689145 7.595941 7.198517 11.306306 8.075343 34 H 2.495766 4.251785 3.235777 7.130274 3.835118 35 H 2.120691 4.258424 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735483 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185237 5.879293 4.636430 2.673536 3.405709 40 H 3.775728 4.026673 2.685353 4.598118 2.150419 41 H 4.926014 7.182857 6.340642 9.870758 6.988760 42 H 7.640073 10.040856 9.639956 13.998112 10.649514 43 H 6.487423 8.717769 8.630199 13.626595 9.850523 44 H 3.344540 5.071121 4.942022 9.817032 6.063114 45 H 2.570082 3.922064 3.503996 8.052592 4.427747 46 H 2.756713 4.791871 4.175188 8.555642 5.069993 47 H 2.695439 4.495016 4.396467 9.427644 5.581932 48 H 3.437629 5.711871 5.399783 10.230797 6.521905 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386993 0.000000 26 C 8.039253 9.088203 9.051435 7.958913 6.743589 27 C 8.741849 9.660650 9.427677 8.221724 7.128750 28 C 10.123723 11.046639 10.796262 9.572110 8.499438 29 C 10.855937 11.877900 11.756395 10.590679 9.437937 30 C 10.305138 11.424340 11.464031 10.394467 9.156292 31 C 8.941862 10.082092 10.177184 9.156395 7.889061 32 H 8.037823 8.492099 8.202382 7.416463 6.900941 33 H 9.087088 10.060620 10.124560 9.229559 8.163904 34 H 5.159270 6.045104 5.876337 4.760278 3.578636 35 H 6.797738 8.069426 8.394876 7.546079 6.169956 36 H 2.925085 4.245389 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134846 8.768149 7.507096 6.515325 42 H 11.935326 12.947741 12.800227 11.615201 10.482607 43 H 11.012020 12.183259 12.308773 11.288463 10.018310 44 H 7.008938 8.169692 8.489819 7.733245 6.498571 45 H 5.362432 6.454172 6.740728 6.028582 4.845908 46 H 6.426904 7.412576 7.281960 6.126556 4.895077 47 H 6.781618 7.935114 8.076617 7.110921 5.798668 48 H 7.826555 8.927478 8.917205 7.806495 6.524544 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254174 7.026246 7.080642 33 H 3.040273 3.527276 3.895305 3.877570 3.430235 34 H 3.200041 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064976 36 H 7.287523 8.327885 9.606345 10.008029 9.165493 37 H 8.326402 9.167682 10.531428 11.147413 10.472929 38 H 10.061819 10.679234 12.065376 12.865154 12.364973 39 H 8.196450 8.277218 9.579734 10.692838 10.636794 40 H 5.934655 6.204088 7.555350 8.545918 8.357379 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031945 45 H 3.457133 4.471223 5.688212 6.113001 5.416576 46 H 3.348277 3.695843 4.802799 5.519168 5.292191 47 H 4.008167 4.731923 5.658274 5.991893 5.437162 48 H 2.668165 3.178416 3.940008 4.283145 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974558 4.164679 0.000000 34 H 4.434888 4.950607 4.913433 0.000000 35 H 2.795593 7.125434 4.725424 3.519430 0.000000 36 H 7.804264 8.852293 8.521387 5.292207 5.201298 37 H 9.091291 8.502408 9.252776 5.688002 6.804472 38 H 11.009229 9.259685 10.901089 7.068904 8.938564 39 H 9.471149 7.452709 9.514706 5.040326 8.089235 40 H 7.146288 6.508854 7.576502 2.788304 5.628607 41 H 3.371775 5.127275 4.112880 3.184807 4.515874 42 H 3.388295 7.785676 4.639532 6.936893 6.027645 43 H 2.134419 7.874708 3.947435 6.557148 4.532979 44 H 2.797410 5.164553 2.698685 3.628766 2.582697 45 H 4.098317 4.601375 3.800507 2.523080 3.094029 46 H 4.289823 7.314881 6.172606 2.630110 3.062831 47 H 4.443122 8.542945 6.760342 3.901387 2.515375 48 H 3.113504 7.776566 5.645947 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305745 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869261 10.176435 7.457825 5.543124 42 H 11.070237 12.230510 13.939293 11.678463 9.571295 43 H 9.653204 11.093987 13.090589 11.585138 9.263811 44 H 5.957502 7.007619 8.972074 8.262033 6.071104 45 H 4.828176 5.471277 7.275460 6.600940 4.537718 46 H 5.804942 6.862513 8.440007 6.354701 4.010017 47 H 5.388620 6.970199 8.868790 7.527596 5.132639 48 H 6.710727 8.106139 9.919343 8.072241 5.681528 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962648 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524322 6.482474 6.128971 4.755613 4.375891 47 H 4.897001 6.912710 6.021869 4.917778 4.847729 48 H 3.518093 5.185994 4.624893 4.443375 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119949184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000038 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3117 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000003147 -0.000001401 2 9 -0.000001060 -0.000001401 -0.000000292 3 9 0.000001232 0.000003279 0.000001063 4 8 0.000000529 0.000000969 0.000000204 5 7 -0.000002435 0.000000981 0.000001020 6 7 -0.000002123 0.000001476 0.000001457 7 7 -0.000003276 0.000002405 0.000002142 8 7 0.000000605 -0.000001015 -0.000000625 9 7 0.000001223 0.000001174 0.000000127 10 6 -0.000002802 0.000002438 0.000001844 11 6 -0.000002616 0.000001145 0.000001215 12 6 -0.000001473 -0.000000330 0.000000364 13 6 -0.000000087 0.000000033 0.000000095 14 6 0.000000705 -0.000001201 -0.000000685 15 6 0.000002012 -0.000000865 -0.000001019 16 6 0.000000333 -0.000001728 -0.000000912 17 6 0.000000110 -0.000002990 -0.000001302 18 6 0.000000462 -0.000001672 -0.000000789 19 6 0.000001104 0.000000759 -0.000000028 20 6 0.000000593 -0.000001058 -0.000000695 21 6 0.000000132 -0.000001670 -0.000000794 22 6 0.000000249 -0.000001098 -0.000000600 23 6 0.000000963 0.000000059 -0.000000199 24 6 0.000001364 0.000000758 -0.000000138 25 6 0.000001245 0.000000124 -0.000000303 26 6 0.000000136 0.000000494 0.000000220 27 6 0.000000654 0.000001669 0.000000563 28 6 0.000000648 0.000002129 0.000000691 29 6 0.000000248 0.000001384 0.000000526 30 6 -0.000000370 0.000000191 0.000000210 31 6 -0.000000450 -0.000000165 0.000000018 32 1 -0.000003080 0.000003186 0.000002354 33 1 -0.000002736 0.000000943 0.000001252 34 1 0.000000524 0.000000628 0.000000111 35 1 0.000000163 -0.000001842 -0.000000889 36 1 -0.000000063 -0.000003693 -0.000001607 37 1 -0.000000433 -0.000002602 -0.000000992 38 1 -0.000000114 -0.000001564 -0.000000647 39 1 0.000001933 0.000001638 0.000000132 40 1 0.000001642 0.000000590 -0.000000254 41 1 0.000000996 0.000002297 0.000000700 42 1 0.000000274 0.000001769 0.000000705 43 1 -0.000000791 -0.000000400 0.000000069 44 1 -0.000001994 -0.000000949 0.000000173 45 1 -0.000001630 -0.000000632 0.000000243 46 1 0.000002530 -0.000000163 -0.000000841 47 1 0.000002552 -0.000001723 -0.000001534 48 1 0.000002209 -0.000000611 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000050 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= 3.96D-11 DEPred=-1.50D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00243 0.00291 0.00346 0.00687 Eigenvalues --- 0.00853 0.00993 0.01301 0.01359 0.01637 Eigenvalues --- 0.01727 0.01810 0.01902 0.02094 0.02102 Eigenvalues --- 0.02151 0.02159 0.02192 0.02195 0.02202 Eigenvalues --- 0.02209 0.02213 0.02224 0.02233 0.02241 Eigenvalues --- 0.02253 0.02267 0.02273 0.02290 0.02423 Eigenvalues --- 0.02489 0.02604 0.02967 0.03749 0.04537 Eigenvalues --- 0.04862 0.05121 0.05295 0.05452 0.05557 Eigenvalues --- 0.05663 0.05958 0.06692 0.06885 0.07349 Eigenvalues --- 0.07657 0.08458 0.08615 0.09495 0.12729 Eigenvalues --- 0.15139 0.15579 0.15883 0.15950 0.15986 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16016 0.16042 0.16182 0.17255 0.17375 Eigenvalues --- 0.18917 0.19698 0.21229 0.21909 0.22044 Eigenvalues --- 0.22646 0.22922 0.23259 0.23619 0.23978 Eigenvalues --- 0.24543 0.24677 0.24893 0.24918 0.25015 Eigenvalues --- 0.25028 0.25268 0.25858 0.26021 0.26893 Eigenvalues --- 0.28101 0.29387 0.29665 0.30572 0.31329 Eigenvalues --- 0.33160 0.34188 0.34424 0.34569 0.34594 Eigenvalues --- 0.34708 0.34872 0.34944 0.35349 0.35448 Eigenvalues --- 0.35493 0.35523 0.35544 0.35586 0.35622 Eigenvalues --- 0.35690 0.35797 0.36084 0.36316 0.37504 Eigenvalues --- 0.38881 0.39429 0.40114 0.42361 0.42553 Eigenvalues --- 0.43147 0.43834 0.45830 0.46068 0.46550 Eigenvalues --- 0.46780 0.46954 0.47262 0.47395 0.47686 Eigenvalues --- 0.48046 0.49267 0.50402 0.51544 0.52456 Eigenvalues --- 0.53175 0.53621 0.54126 0.56335 0.60186 Eigenvalues --- 0.64988 0.68468 1.30395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.11673126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56009856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.255353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.944614 6.662047 2 9 0 -2.015807 10.801278 2.890771 3 9 0 2.345741 9.537568 -0.061193 4 8 0 1.107309 8.410632 4.436698 5 7 0 1.135652 11.166844 5.059065 6 7 0 2.180008 10.896494 5.867471 7 7 0 2.709463 12.546097 4.417468 8 7 0 -0.482220 7.355793 6.490061 9 7 0 3.711451 4.228839 12.043207 10 6 0 3.096594 11.747753 5.447567 11 6 0 1.470249 12.146284 4.199424 12 6 0 -0.086471 10.391522 5.136533 13 6 0 -0.045267 9.172135 4.180294 14 6 0 -1.329635 8.305972 4.364296 15 6 0 -1.301528 7.077266 3.445366 16 6 0 -1.462138 7.859055 5.796986 17 6 0 -2.194852 7.254610 8.034001 18 6 0 -0.875714 7.013213 7.768944 19 6 0 2.937650 4.701832 11.323418 20 6 0 0.107755 6.425900 8.697059 21 6 0 -0.142621 6.375331 10.074517 22 6 0 0.779779 5.807960 10.939364 23 6 0 1.975772 5.288800 10.429600 24 6 0 2.242276 5.341791 9.057278 25 6 0 1.310330 5.908241 8.200330 26 6 0 0.058548 9.665423 2.742076 27 6 0 1.172721 9.356785 1.962738 28 6 0 1.261831 9.847914 0.669268 29 6 0 0.281018 10.645951 0.102855 30 6 0 -0.835393 10.960048 0.871436 31 6 0 -0.924255 10.467947 2.162704 32 1 0 4.075243 11.799006 5.903065 33 1 0 0.787085 12.529967 3.453930 34 1 0 0.981005 7.981522 5.302116 35 1 0 -2.195642 8.925358 4.117015 36 1 0 -2.751478 7.049413 8.936286 37 1 0 -1.056489 6.797099 10.478923 38 1 0 0.584926 5.771901 12.005124 39 1 0 3.171375 4.938490 8.670653 40 1 0 1.505972 5.946981 7.135031 41 1 0 1.964462 8.741305 2.369792 42 1 0 0.393639 11.009096 -0.911520 43 1 0 -1.635855 11.580341 0.485818 44 1 0 -0.933746 11.037850 4.901434 45 1 0 -0.172719 10.050789 6.169872 46 1 0 -0.412641 6.478405 3.654131 47 1 0 -2.188535 6.461731 3.609470 48 1 0 -1.281090 7.383864 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824981 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454561 3.842763 5.507803 2.825747 0.000000 6 N 5.983035 5.145355 6.084669 3.062238 1.348069 7 N 7.641333 5.263400 5.407582 4.435013 2.188806 8 N 2.555611 5.213266 7.461665 2.802782 4.380567 9 N 9.344183 12.639839 13.287749 9.062446 10.175898 10 C 7.256649 5.793934 5.982903 4.014410 2.081750 11 C 6.585840 3.959066 5.071956 3.760734 1.345452 12 C 4.073040 2.988926 5.801831 2.416362 1.449382 13 C 4.022408 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978029 5.883041 2.440265 3.839912 15 C 3.722931 3.832236 5.625976 2.926278 5.026780 16 C 1.734530 4.172446 7.185792 2.959169 4.270187 17 C 1.717148 6.250097 9.558297 5.018092 5.937009 18 C 2.539683 6.280590 8.835224 4.121774 5.351792 19 C 8.189206 11.526036 12.383217 8.033197 9.180724 20 C 3.984725 7.574063 9.560232 4.805095 6.063672 21 C 4.697106 8.643149 10.905242 6.122889 7.053179 22 C 6.072069 9.875645 11.720686 7.011836 7.963806 23 C 6.755771 10.156478 11.324559 6.812850 8.006238 24 C 6.293485 9.271627 10.038016 5.661774 7.151333 25 C 4.977499 7.949617 9.082777 4.524168 6.127884 26 C 5.240021 2.369646 3.620210 2.355026 2.963588 27 C 6.417390 3.621397 2.346265 2.649521 3.586771 28 C 7.575365 4.072701 1.343409 4.035244 4.585391 29 C 7.800298 3.615524 2.349150 4.945868 5.056258 30 C 6.866675 2.344419 3.607334 4.794237 4.632928 31 C 5.546914 1.353764 4.062536 3.678430 3.622234 32 H 8.060454 6.868061 6.608906 4.737081 3.123005 33 H 6.736580 3.340916 4.872366 4.247035 2.134493 34 H 4.172157 4.769328 5.748815 0.974185 3.198322 35 H 2.833384 2.248352 6.201321 3.358069 4.124225 36 H 2.453230 7.153038 10.636126 6.081895 6.862642 37 H 4.418209 8.633295 11.409618 6.617703 7.298973 38 H 6.771837 10.729859 12.762317 8.032238 8.812289 39 H 7.120625 9.730682 9.903450 5.851710 7.481987 40 H 4.918031 7.347168 8.085986 3.675528 5.629720 41 H 6.583254 4.511924 2.586328 2.261893 3.715152 42 H 8.832768 4.506222 2.588272 5.988721 6.018583 43 H 7.288755 2.556385 4.508353 5.760335 5.363470 44 H 4.097099 2.295558 6.134618 3.359190 2.079397 45 H 3.530516 3.835715 6.740341 2.707855 2.047267 46 H 4.207406 4.673338 5.547142 2.579954 5.133469 47 H 3.480969 4.402048 6.595014 3.917284 5.940507 48 H 4.618743 3.530179 4.882205 3.304294 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473437 6.435973 0.000000 9 N 9.216435 11.328402 7.629034 0.000000 10 C 1.319504 1.359532 5.760558 10.020709 0.000000 11 C 2.201843 1.320244 5.657558 11.368107 2.088464 12 C 2.434378 3.602291 3.347283 10.005250 3.473904 13 C 3.282047 4.362157 2.970699 10.018709 4.255712 14 C 4.613884 5.856261 2.477868 10.049938 5.710589 15 C 5.707380 6.851361 3.165282 10.352119 6.720546 16 C 4.743019 6.424460 1.301486 8.885932 6.002175 17 C 6.090696 8.070407 2.308050 7.753286 7.407927 18 C 5.294611 7.395857 1.381209 6.860332 6.601810 19 C 8.289464 10.453551 6.488479 1.157837 9.175833 20 C 5.682166 7.908261 2.466498 5.386132 6.914802 21 C 6.598087 8.843921 3.731616 4.830843 7.795133 22 C 7.319694 9.573991 4.876959 3.508104 8.414786 23 C 7.231941 9.452640 5.082731 2.596118 8.233771 24 C 6.405737 8.581849 4.250845 3.508976 7.402447 25 C 5.575055 7.767159 2.869436 4.832544 6.698384 26 C 3.972936 4.258236 4.435562 11.375904 4.570066 27 C 4.316511 4.308014 5.219143 11.591240 4.643495 28 C 5.381810 4.839921 6.567649 12.920571 5.459660 29 C 6.074515 5.303186 7.225239 13.982819 6.140633 30 C 5.835842 5.258888 6.684634 13.812728 6.084569 31 C 4.852360 4.754637 5.348543 12.571419 5.347472 32 H 2.099454 2.151859 6.391962 9.754032 1.080675 33 H 3.230116 2.150396 6.131990 12.297819 3.149647 34 H 3.202233 4.960395 1.985895 8.184148 4.322195 35 H 5.108403 6.104103 3.321249 10.944203 6.143618 36 H 6.966866 8.969679 3.350733 7.705716 8.273180 37 H 6.967456 9.163767 4.068531 5.637038 8.189727 38 H 8.153314 10.391146 5.836389 3.486782 9.220675 39 H 6.658712 8.728037 4.893577 3.488469 7.533920 40 H 5.153515 7.237533 2.520644 5.648570 6.247126 41 H 4.114008 4.384569 4.988238 10.816159 4.448950 42 H 7.011313 6.010284 8.300431 14.993489 6.949069 43 H 6.632545 5.939052 7.431596 14.704133 6.858794 44 H 3.263230 3.972657 4.035487 10.906210 4.128663 45 H 2.518330 4.195766 2.731541 9.136627 3.753640 46 H 5.580342 6.866375 2.969369 9.614847 6.580059 47 H 6.621923 7.852564 3.465351 10.532026 7.697611 48 H 6.029985 6.830428 4.170215 11.310419 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338071 1.550160 0.000000 14 C 4.755473 2.547807 1.560030 0.000000 15 C 5.826345 3.914167 2.550840 1.534582 0.000000 16 C 5.434282 2.956695 2.519006 1.506616 2.483366 17 C 7.215637 4.762437 4.811307 3.914166 4.678146 18 C 6.677831 4.354935 4.269543 3.669999 4.344968 19 C 10.407902 8.932829 8.938995 8.923504 9.256188 20 C 7.403236 5.333032 5.288326 4.936962 5.476371 21 C 8.391779 6.365267 6.524834 6.143533 6.766197 22 C 9.277817 7.445286 7.594959 7.343106 7.880545 23 C 9.278779 7.635914 7.630119 7.537702 7.919522 24 C 8.396183 6.804049 6.609793 6.600681 6.860319 25 C 7.412557 5.606935 5.352694 5.237717 5.549604 26 C 3.204907 2.506326 1.524001 2.531156 3.007155 27 C 3.587839 3.567803 2.536758 3.624013 3.676452 28 C 4.217576 4.697860 3.806900 4.769331 4.685512 29 C 4.521852 5.053483 4.347885 5.121483 5.139294 30 C 4.218844 4.367511 3.843107 4.414574 4.681708 31 C 3.563523 3.090531 2.553902 3.112149 3.644759 32 H 3.131930 4.459646 5.181408 6.616781 7.566027 33 H 1.081521 2.857831 3.534891 4.811590 5.839035 34 H 4.335958 2.641027 1.931134 2.514723 3.078174 35 H 4.880564 2.763630 2.165413 1.093049 2.160093 36 H 8.138731 5.719272 5.869326 4.950118 5.679202 37 H 8.627299 6.511678 6.807062 6.303965 7.043399 38 H 10.116596 8.304771 8.554923 8.274618 8.861836 39 H 8.650896 7.269053 6.959444 7.081224 7.203113 40 H 6.859331 5.126775 4.640952 4.613294 4.772130 41 H 3.896881 3.818953 2.739077 3.875389 3.820023 42 H 5.345468 6.098429 5.430803 6.173393 6.108627 43 H 4.874325 5.044108 4.688132 5.085062 5.398924 44 H 2.738729 1.091277 2.188683 2.812188 4.235756 45 H 3.312568 1.091479 2.178692 2.764587 4.187957 46 H 5.997289 4.197188 2.769114 2.164536 1.091942 47 H 6.785933 4.711035 3.502246 2.169954 1.092060 48 H 5.787798 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939036 3.765013 2.455297 2.420997 25 C 4.155517 3.758548 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759901 10.323076 6.779288 27 C 4.887446 7.253959 6.587901 10.602164 7.421274 28 C 6.137512 8.538921 7.937885 11.949956 8.802698 29 C 6.574839 8.974085 8.561760 12.972713 9.575970 30 C 5.854059 8.178064 7.946996 12.753237 9.093316 31 C 4.505955 6.812641 6.585397 11.492653 7.752482 32 H 6.796841 8.031595 7.134234 9.002457 7.240002 33 H 5.689141 7.595946 7.198529 11.306347 8.075365 34 H 2.495765 4.251784 3.235779 7.130281 3.835122 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817971 2.735477 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185233 5.879297 4.636430 2.673537 3.405709 40 H 3.775722 4.026679 2.685354 4.598117 2.150419 41 H 4.926014 7.182856 6.340642 9.870758 6.988760 42 H 7.640073 10.040856 9.639957 13.998117 10.649516 43 H 6.487422 8.717769 8.630202 13.626607 9.850529 44 H 3.344540 5.071121 4.942032 9.817062 6.063133 45 H 2.570086 3.922069 3.504012 8.052626 4.427772 46 H 2.756713 4.791871 4.175181 8.555620 5.069979 47 H 2.695439 4.495015 4.396459 9.427619 5.581916 48 H 3.437629 5.711871 5.399778 10.230781 6.521895 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039270 9.088219 9.051442 7.958909 6.743583 27 C 8.741861 9.660661 9.427679 8.221716 7.128740 28 C 10.123736 11.046650 10.796264 9.572101 8.499428 29 C 10.855952 11.877915 11.756399 10.590672 9.437928 30 C 10.305157 11.424359 11.464039 10.394463 9.156285 31 C 8.941881 10.082111 10.177194 9.156393 7.889056 32 H 8.037887 8.492174 8.202444 7.416498 6.900962 33 H 9.087137 10.060674 10.124596 9.229570 8.163906 34 H 5.159282 6.045116 5.876343 4.760275 3.578630 35 H 6.797747 8.069433 8.394878 7.546076 6.169951 36 H 2.925080 4.245386 5.260859 5.279034 4.282779 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330692 9.134854 8.768149 7.507086 6.515314 42 H 11.935340 12.947755 12.800231 11.615194 10.482597 43 H 11.012040 12.183280 12.308783 11.288460 10.018304 44 H 7.008976 8.169732 8.489846 7.733256 6.498575 45 H 5.362476 6.454216 6.740760 6.028597 4.845916 46 H 6.426888 7.412556 7.281940 6.126538 4.895063 47 H 6.781597 7.935090 8.076595 7.110904 5.798655 48 H 7.826546 8.927466 8.917190 7.806480 6.524532 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469483 6.254172 7.026244 7.080642 33 H 3.040249 3.527245 3.895272 3.877541 3.430213 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064975 36 H 7.287523 8.327885 9.606344 10.008028 9.165492 37 H 8.326427 9.167702 10.531449 11.147438 10.472957 38 H 10.061841 10.679251 12.065393 12.865175 12.364998 39 H 8.196439 8.277202 9.579716 10.692822 10.636782 40 H 5.934636 6.204066 7.555328 8.545896 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965440 4.031948 45 H 3.457133 4.471221 5.688210 6.113001 5.416577 46 H 3.348275 3.695843 4.802797 5.519164 5.292186 47 H 4.008166 4.731924 5.658273 5.991890 5.437157 48 H 2.668164 3.178418 3.940007 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974538 4.164678 0.000000 34 H 4.434888 4.950619 4.913426 0.000000 35 H 2.795592 7.125434 4.725415 3.519429 0.000000 36 H 7.804263 8.852298 8.521392 5.292206 5.201297 37 H 9.091320 8.502483 9.252841 5.688020 6.804486 38 H 11.009255 9.259775 10.901158 7.068919 8.938574 39 H 9.471139 7.452731 9.514703 5.040318 8.089228 40 H 7.146270 6.508847 7.576478 2.788283 5.628597 41 H 3.371775 5.127275 4.112850 3.184805 4.515876 42 H 3.388295 7.785674 4.639505 6.936892 6.027645 43 H 2.134419 7.874707 3.947419 6.557148 4.532978 44 H 2.797413 5.164551 2.698692 3.628768 2.582695 45 H 4.098319 4.601372 3.800511 2.523083 3.094032 46 H 4.289819 7.314889 6.172587 2.630107 3.062831 47 H 4.443118 8.542950 6.760325 3.901384 2.515375 48 H 3.113498 7.776570 5.645924 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305728 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959514 2.479668 0.000000 41 H 8.259627 8.869278 10.176449 7.457807 5.543101 42 H 11.070236 12.230534 13.939314 11.678446 9.571273 43 H 9.653203 11.094018 13.090617 11.585127 9.263793 44 H 5.957501 7.007669 8.972123 8.262035 6.071090 45 H 4.828179 5.471332 7.275512 6.600945 4.537706 46 H 5.804943 6.862499 8.439986 6.354683 4.010007 47 H 5.388621 6.970178 8.868763 7.527580 5.132634 48 H 6.710727 8.106132 9.919330 8.072225 5.681516 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962651 4.503878 0.000000 45 H 4.552241 7.168348 6.065374 1.778310 0.000000 46 H 3.524325 6.482470 6.128965 4.755613 4.375894 47 H 4.897004 6.912706 6.021863 4.917777 4.847733 48 H 3.518097 5.185990 4.624885 4.443374 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116044228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000049 0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000097 -0.000003414 -0.000001499 2 9 -0.000000961 -0.000001312 -0.000000259 3 9 0.000001227 0.000003273 0.000001063 4 8 0.000000544 0.000000916 0.000000406 5 7 -0.000002190 0.000000548 0.000001187 6 7 -0.000002325 0.000001712 0.000001237 7 7 -0.000002856 0.000002245 0.000002059 8 7 0.000000653 -0.000000996 -0.000000551 9 7 0.000001237 0.000001240 0.000000135 10 6 -0.000002756 0.000002513 0.000001884 11 6 -0.000002993 0.000001423 0.000001714 12 6 -0.000001245 -0.000000287 0.000000155 13 6 -0.000000337 -0.000000090 0.000000146 14 6 0.000000826 -0.000000951 -0.000000704 15 6 0.000001964 -0.000000917 -0.000000954 16 6 0.000000590 -0.000001743 -0.000000695 17 6 0.000000119 -0.000002874 -0.000001237 18 6 0.000000473 -0.000001657 -0.000001247 19 6 0.000000993 0.000000754 -0.000000118 20 6 0.000000511 -0.000001069 -0.000000559 21 6 0.000000110 -0.000001649 -0.000000758 22 6 0.000000413 -0.000001119 -0.000000620 23 6 0.000000984 0.000000079 -0.000000160 24 6 0.000001317 0.000000719 -0.000000074 25 6 0.000001380 0.000000001 -0.000000349 26 6 -0.000000023 0.000000452 0.000000078 27 6 0.000000736 0.000001608 0.000000513 28 6 0.000000639 0.000002152 0.000000681 29 6 0.000000258 0.000001436 0.000000532 30 6 -0.000000320 0.000000189 0.000000248 31 6 -0.000000602 -0.000000200 -0.000000084 32 1 -0.000003047 0.000003174 0.000002328 33 1 -0.000002808 0.000001070 0.000001181 34 1 0.000000481 0.000000595 0.000000051 35 1 0.000000167 -0.000001848 -0.000000895 36 1 -0.000000033 -0.000003645 -0.000001562 37 1 -0.000000423 -0.000002531 -0.000001010 38 1 -0.000000104 -0.000001510 -0.000000641 39 1 0.000001899 0.000001628 0.000000130 40 1 0.000001601 0.000000569 -0.000000249 41 1 0.000000982 0.000002279 0.000000697 42 1 0.000000279 0.000001775 0.000000714 43 1 -0.000000772 -0.000000395 0.000000092 44 1 -0.000002135 -0.000000964 0.000000127 45 1 -0.000001662 -0.000000670 0.000000212 46 1 0.000002553 -0.000000167 -0.000000831 47 1 0.000002551 -0.000001739 -0.000001538 48 1 0.000002206 -0.000000602 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000086 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= -5.14D-11 DEPred=-1.26D-11 R= 4.09D+00 Trust test= 4.09D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00279 0.00314 0.00373 0.00662 Eigenvalues --- 0.00794 0.00989 0.01304 0.01368 0.01650 Eigenvalues --- 0.01755 0.01815 0.01913 0.02091 0.02102 Eigenvalues --- 0.02151 0.02159 0.02193 0.02199 0.02202 Eigenvalues --- 0.02209 0.02213 0.02225 0.02234 0.02243 Eigenvalues --- 0.02251 0.02268 0.02271 0.02292 0.02427 Eigenvalues --- 0.02490 0.02639 0.03065 0.03713 0.04534 Eigenvalues --- 0.04840 0.05106 0.05279 0.05460 0.05558 Eigenvalues --- 0.05664 0.05952 0.06675 0.06838 0.07316 Eigenvalues --- 0.07651 0.08450 0.08631 0.09481 0.12714 Eigenvalues --- 0.15027 0.15521 0.15859 0.15952 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16017 0.16046 0.16199 0.17128 0.17387 Eigenvalues --- 0.18916 0.19646 0.21103 0.22033 0.22061 Eigenvalues --- 0.22862 0.22935 0.23252 0.23612 0.24078 Eigenvalues --- 0.24543 0.24744 0.24873 0.24934 0.25012 Eigenvalues --- 0.25039 0.25243 0.25860 0.25981 0.26819 Eigenvalues --- 0.28088 0.29397 0.29710 0.30572 0.31484 Eigenvalues --- 0.33175 0.34207 0.34414 0.34572 0.34601 Eigenvalues --- 0.34711 0.34877 0.34977 0.35358 0.35445 Eigenvalues --- 0.35494 0.35512 0.35543 0.35587 0.35629 Eigenvalues --- 0.35685 0.35814 0.36093 0.36317 0.37410 Eigenvalues --- 0.38936 0.39359 0.40143 0.42311 0.42562 Eigenvalues --- 0.43134 0.43764 0.45832 0.46093 0.46569 Eigenvalues --- 0.46943 0.47005 0.47181 0.47439 0.47688 Eigenvalues --- 0.48044 0.49334 0.50437 0.51542 0.52256 Eigenvalues --- 0.53089 0.53628 0.54146 0.56265 0.60142 Eigenvalues --- 0.65003 0.68449 1.30561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.43378004D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55499034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 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1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 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-0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000035 0.000004 NO Predicted change in Energy=-3.593565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944578 6.662026 2 9 0 -2.015806 10.801284 2.890780 3 9 0 2.345740 9.537588 -0.061196 4 8 0 1.107306 8.410619 4.436688 5 7 0 1.135650 11.166825 5.059081 6 7 0 2.180010 10.896456 5.867476 7 7 0 2.709461 12.546092 4.417508 8 7 0 -0.482221 7.355783 6.490049 9 7 0 3.711463 4.228889 12.043219 10 6 0 3.096595 11.747724 5.447587 11 6 0 1.470244 12.146287 4.199464 12 6 0 -0.086474 10.391505 5.136537 13 6 0 -0.045269 9.172124 4.180288 14 6 0 -1.329637 8.305961 4.364284 15 6 0 -1.301527 7.077259 3.445347 16 6 0 -1.462142 7.859037 5.796971 17 6 0 -2.194857 7.254585 8.033984 18 6 0 -0.875716 7.013201 7.768931 19 6 0 2.937659 4.701871 11.323425 20 6 0 0.107756 6.425901 8.697051 21 6 0 -0.142597 6.375393 10.074516 22 6 0 0.779806 5.808034 10.939368 23 6 0 1.975777 5.288825 10.429602 24 6 0 2.242258 5.341756 9.057273 25 6 0 1.310310 5.908195 8.200320 26 6 0 0.058546 9.665424 2.742075 27 6 0 1.172719 9.356790 1.962734 28 6 0 1.261830 9.847930 0.669268 29 6 0 0.281018 10.645974 0.102861 30 6 0 -0.835392 10.960066 0.871445 31 6 0 -0.924255 10.467954 2.162709 32 1 0 4.075246 11.798964 5.903082 33 1 0 0.787076 12.529989 3.453983 34 1 0 0.981004 7.981507 5.302105 35 1 0 -2.195644 8.925347 4.117004 36 1 0 -2.751482 7.049382 8.936268 37 1 0 -1.056446 6.797201 10.478921 38 1 0 0.584973 5.772022 12.005133 39 1 0 3.171341 4.938419 8.670647 40 1 0 1.505932 5.946890 7.135016 41 1 0 1.964459 8.741305 2.369782 42 1 0 0.393641 11.009126 -0.911510 43 1 0 -1.635852 11.580365 0.485832 44 1 0 -0.933746 11.037837 4.901438 45 1 0 -0.172728 10.050764 6.169872 46 1 0 -0.412641 6.478397 3.654112 47 1 0 -2.188535 6.461723 3.609446 48 1 0 -1.281086 7.383862 2.397159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454566 3.842763 5.507809 2.825747 0.000000 6 N 5.983039 5.145352 6.084664 3.062227 1.348069 7 N 7.641338 5.263402 5.407604 4.435020 2.188806 8 N 2.555611 5.213262 7.461665 2.802779 4.380550 9 N 9.344182 12.639823 13.287751 9.062440 10.175851 10 C 7.256654 5.793933 5.982907 4.014407 2.081751 11 C 6.585845 3.959069 5.071984 3.760747 1.345452 12 C 4.073046 2.988924 5.801832 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978033 5.883040 2.440264 3.839912 15 C 3.722926 3.832245 5.625977 2.926275 5.026780 16 C 1.734530 4.172446 7.185792 2.959168 4.270184 17 C 1.717148 6.250094 9.558298 5.018091 5.936998 18 C 2.539682 6.280584 8.835224 4.121771 5.351772 19 C 8.189204 11.526021 12.383219 8.033191 9.180680 20 C 3.984725 7.574053 9.560233 4.805091 6.063642 21 C 4.697107 8.643118 10.905225 6.122867 7.053107 22 C 6.072069 9.875615 11.720671 7.011816 7.963734 23 C 6.755770 10.156465 11.324561 6.812845 8.006197 24 C 6.293482 9.271633 10.038036 5.661787 7.151332 25 C 4.977496 7.949628 9.082799 4.524186 6.127893 26 C 5.240023 2.369646 3.620210 2.355026 2.963591 27 C 6.417391 3.621397 2.346265 2.649522 3.586776 28 C 7.575366 4.072701 1.343409 4.035244 4.585397 29 C 7.800299 3.615524 2.349150 4.945869 5.056263 30 C 6.866677 2.344419 3.607334 4.794238 4.632931 31 C 5.546917 1.353764 4.062536 3.678430 3.622237 32 H 8.060459 6.868060 6.608905 4.737073 3.123005 33 H 6.736584 3.340923 4.872410 4.247054 2.134493 34 H 4.172160 4.769329 5.748816 0.974185 3.198316 35 H 2.833386 2.248356 6.201319 3.358069 4.124228 36 H 2.453232 7.153036 10.636127 6.081894 6.862632 37 H 4.418212 8.633246 11.409586 6.617668 7.298875 38 H 6.771839 10.729817 12.762291 8.032210 8.812195 39 H 7.120621 9.730701 9.903487 5.851737 7.482011 40 H 4.918025 7.347198 8.086028 3.675573 5.629772 41 H 6.583254 4.511924 2.586328 2.261894 3.715158 42 H 8.832769 4.506222 2.588272 5.988721 6.018588 43 H 7.288757 2.556385 4.508353 5.760336 5.363473 44 H 4.097110 2.295552 6.134615 3.359190 2.079397 45 H 3.530519 3.835709 6.740344 2.707858 2.047267 46 H 4.207399 4.673346 5.547146 2.579951 5.133469 47 H 3.480962 4.402056 6.595013 3.917282 5.940508 48 H 4.618740 3.530190 4.882203 3.304289 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473414 6.435959 0.000000 9 N 9.216377 11.328342 7.629033 0.000000 10 C 1.319505 1.359532 5.760538 10.020644 0.000000 11 C 2.201843 1.320244 5.657546 11.368058 2.088464 12 C 2.434379 3.602291 3.347270 10.005219 3.473905 13 C 3.282041 4.362163 2.970693 10.018697 4.255711 14 C 4.613878 5.856266 2.477868 10.049938 5.710588 15 C 5.707370 6.851369 3.165288 10.352134 6.720543 16 C 4.743011 6.424459 1.301486 8.885931 6.002170 17 C 6.090685 8.070395 2.308050 7.753284 7.407915 18 C 5.294587 7.395837 1.381209 6.860331 6.601787 19 C 8.289409 10.453496 6.488479 1.157837 9.175771 20 C 5.682129 7.908229 2.466498 5.386130 6.914765 21 C 6.598007 8.843839 3.731609 4.830843 7.795048 22 C 7.319611 9.573905 4.876954 3.508104 8.414695 23 C 7.231890 9.452591 5.082730 2.596118 8.233716 24 C 6.405729 8.581850 4.250850 3.508976 7.402442 25 C 5.575059 7.767172 2.869443 4.832544 6.698392 26 C 3.972931 4.258247 4.435559 11.375896 4.570067 27 C 4.316505 4.308032 5.219141 11.591237 4.643498 28 C 5.381806 4.839940 6.567649 12.920569 5.459663 29 C 6.074512 5.303203 7.225238 13.982813 6.140637 30 C 5.835840 5.258900 6.684632 13.812718 6.084571 31 C 4.852357 4.754646 5.348540 12.571408 5.347473 32 H 2.099454 2.151859 6.391940 9.753956 1.080675 33 H 3.230116 2.150396 6.131984 12.297776 3.149647 34 H 3.202216 4.960394 1.985892 8.184141 4.322185 35 H 5.108402 6.104109 3.321248 10.944200 6.143620 36 H 6.966856 8.969666 3.350733 7.705710 8.273169 37 H 6.967350 9.163652 4.068519 5.637039 8.189612 38 H 8.153208 10.391031 5.836382 3.486782 9.220557 39 H 6.658732 8.728071 4.893585 3.488468 7.533946 40 H 5.153566 7.237596 2.520658 5.648571 6.247183 41 H 4.114001 4.384588 4.988238 10.816159 4.448952 42 H 7.011310 6.010301 8.300430 14.993484 6.949073 43 H 6.632543 5.939061 7.431593 14.704121 6.858796 44 H 3.263234 3.972653 4.035477 10.906180 4.128664 45 H 2.518335 4.195766 2.731523 9.136595 3.753644 46 H 5.580329 6.866383 2.969375 9.614865 6.580054 47 H 6.621914 7.852571 3.465361 10.532049 7.697608 48 H 6.029976 6.830439 4.170219 11.310433 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338082 1.550160 0.000000 14 C 4.755481 2.547807 1.560030 0.000000 15 C 5.826359 3.914167 2.550840 1.534582 0.000000 16 C 5.434283 2.956692 2.519006 1.506616 2.483366 17 C 7.215626 4.762430 4.811305 3.914166 4.678148 18 C 6.677813 4.354920 4.269537 3.669999 4.344973 19 C 10.407856 8.932799 8.938984 8.923504 9.256202 20 C 7.403208 5.333011 5.288318 4.936962 5.476380 21 C 8.391705 6.365213 6.524806 6.143525 6.766211 22 C 9.277741 7.445234 7.594934 7.343101 7.880560 23 C 9.278738 7.635886 7.630109 7.537702 7.919535 24 C 8.396187 6.804052 6.609802 6.600688 6.860327 25 C 7.412572 5.606945 5.352708 5.237726 5.549610 26 C 3.204926 2.506326 1.524001 2.531157 3.007157 27 C 3.587865 3.567804 2.536758 3.624012 3.676452 28 C 4.217602 4.697860 3.806900 4.769330 4.685514 29 C 4.521874 5.053483 4.347885 5.121483 5.139299 30 C 4.218861 4.367511 3.843107 4.414575 4.681714 31 C 3.563537 3.090529 2.553902 3.112151 3.644765 32 H 3.131930 4.459647 5.181405 6.616777 7.566020 33 H 1.081521 2.857830 3.534908 4.811604 5.839059 34 H 4.335962 2.641024 1.931134 2.514724 3.078175 35 H 4.880573 2.763632 2.165414 1.093049 2.160093 36 H 8.138718 5.719267 5.869325 4.950119 5.679204 37 H 8.627194 6.511600 6.807020 6.303950 7.043412 38 H 10.116493 8.304702 8.554888 8.274609 8.861854 39 H 8.650929 7.269074 6.959466 7.081236 7.203120 40 H 6.859393 5.126819 4.640989 4.613310 4.772129 41 H 3.896907 3.818955 2.739077 3.875387 3.820020 42 H 5.345490 6.098429 5.430804 6.173394 6.108632 43 H 4.874337 5.044107 4.688132 5.085064 5.398932 44 H 2.738722 1.091277 2.188682 2.812190 4.235757 45 H 3.312565 1.091479 2.178692 2.764584 4.187954 46 H 5.997303 4.197187 2.769114 2.164536 1.091942 47 H 6.785945 4.711035 3.502246 2.169954 1.092060 48 H 5.787816 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024652 2.501996 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455081 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539751 4.939031 3.765012 2.455297 2.420997 25 C 4.155521 3.758541 2.487136 3.722535 1.400320 26 C 3.861077 6.236527 5.759897 10.323068 6.779283 27 C 4.887446 7.253958 6.587899 10.602162 7.421272 28 C 6.137513 8.538921 7.937884 11.949954 8.802697 29 C 6.574839 8.974084 8.561757 12.972708 9.575967 30 C 5.854059 8.178062 7.946992 12.753228 9.093311 31 C 4.505955 6.812638 6.585393 11.492642 7.752475 32 H 6.796834 8.031583 7.134209 9.002387 7.239962 33 H 5.689145 7.595935 7.198514 11.306307 8.075341 34 H 2.495766 4.251784 3.235777 7.130274 3.835118 35 H 2.120691 4.258424 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817960 2.735488 2.724586 4.588733 2.160623 38 H 6.862040 5.069070 4.649683 2.673028 3.405686 39 H 6.185239 5.879289 4.636430 2.673536 3.405708 40 H 3.775730 4.026668 2.685352 4.598118 2.150419 41 H 4.926014 7.182857 6.340642 9.870759 6.988761 42 H 7.640073 10.040855 9.639955 13.998112 10.649514 43 H 6.487423 8.717767 8.630198 13.626595 9.850522 44 H 3.344540 5.071118 4.942021 9.817034 6.063114 45 H 2.570080 3.922057 3.503993 8.052594 4.427746 46 H 2.756712 4.791872 4.175187 8.555637 5.069990 47 H 2.695440 4.495020 4.396469 9.427641 5.581932 48 H 3.437629 5.711873 5.399782 10.230793 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407522 1.386992 0.000000 26 C 8.039245 9.088196 9.051435 7.958921 6.743599 27 C 8.741841 9.660643 9.427677 8.221733 7.128760 28 C 10.123716 11.046632 10.796262 9.572119 8.499447 29 C 10.855929 11.877893 11.756395 10.590688 9.437946 30 C 10.305130 11.424333 11.464031 10.394475 9.156301 31 C 8.941853 10.082085 10.177184 9.156403 7.889070 32 H 8.037798 8.492077 8.202382 7.416489 6.900966 33 H 9.087068 10.060603 10.124561 9.229578 8.163924 34 H 5.159262 6.045098 5.876337 4.760287 3.578647 35 H 6.797736 8.069424 8.394876 7.546082 6.169959 36 H 2.925090 4.245392 5.260854 5.279021 4.282766 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330675 9.134840 8.768149 7.507106 6.515335 42 H 11.935317 12.947734 12.800228 11.615210 10.482616 43 H 11.012011 12.183252 12.308773 11.288470 10.018318 44 H 7.008925 8.169682 8.489820 7.733259 6.498587 45 H 5.362415 6.454159 6.740729 6.028598 4.845926 46 H 6.426905 7.412575 7.281956 6.126548 4.895068 47 H 6.781625 7.935120 8.076615 7.110912 5.798658 48 H 7.826556 8.927478 8.917202 7.806489 6.524539 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469481 6.254171 7.026244 7.080642 33 H 3.040280 3.527285 3.895314 3.877580 3.430242 34 H 3.200041 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020733 4.064975 36 H 7.287522 8.327885 9.606344 10.008027 9.165491 37 H 8.326386 9.167667 10.531413 11.147398 10.472913 38 H 10.061807 10.679222 12.065364 12.865142 12.364961 39 H 8.196465 8.277233 9.579750 10.692853 10.636809 40 H 5.934674 6.204108 7.555369 8.545935 8.357395 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471223 5.688212 6.113001 5.416575 46 H 3.348280 3.695846 4.802802 5.519171 5.292194 47 H 4.008168 4.731924 5.658274 5.991893 5.437162 48 H 2.668165 3.178416 3.940008 4.283146 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974563 4.164679 0.000000 34 H 4.434889 4.950605 4.913436 0.000000 35 H 2.795593 7.125434 4.725427 3.519430 0.000000 36 H 7.804262 8.852286 8.521379 5.292206 5.201299 37 H 9.091275 8.502365 9.252740 5.687988 6.804467 38 H 11.009217 9.259648 10.901062 7.068893 8.938561 39 H 9.471163 7.452755 9.514739 5.040341 8.089239 40 H 7.146305 6.508902 7.576540 2.788329 5.628612 41 H 3.371775 5.127271 4.112889 3.184807 4.515874 42 H 3.388295 7.785674 4.639541 6.936893 6.027644 43 H 2.134419 7.874707 3.947440 6.557148 4.532979 44 H 2.797408 5.164553 2.698680 3.628767 2.582699 45 H 4.098317 4.601376 3.800505 2.523082 3.094030 46 H 4.289826 7.314878 6.172613 2.630108 3.062831 47 H 4.443123 8.542942 6.760346 3.901386 2.515374 48 H 3.113506 7.776562 5.645954 3.730006 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305758 0.000000 38 H 4.709725 2.464665 0.000000 39 H 6.293373 4.959749 4.301510 0.000000 40 H 4.752428 4.297734 4.959515 2.479670 0.000000 41 H 8.259627 8.869247 10.176424 7.457842 5.543145 42 H 11.070236 12.230495 13.939281 11.678478 9.571312 43 H 9.653202 11.093971 13.090577 11.585152 9.263827 44 H 5.957498 7.007593 8.972056 8.262056 6.071131 45 H 4.828169 5.471246 7.275439 6.600965 4.537751 46 H 5.804944 6.862517 8.440009 6.354690 4.010002 47 H 5.388626 6.970212 8.868799 7.527581 5.132620 48 H 6.710730 8.106141 9.919344 8.072234 5.681519 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503873 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524325 6.482477 6.128974 4.755614 4.375890 47 H 4.897001 6.912710 6.021870 4.917779 4.847729 48 H 3.518091 5.185995 4.624896 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120054780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000065 -0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 1501. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000212 -0.000003111 -0.000001351 2 9 -0.000001080 -0.000001411 -0.000000292 3 9 0.000001242 0.000003277 0.000001041 4 8 0.000000566 0.000000976 0.000000242 5 7 -0.000002531 0.000001240 0.000001018 6 7 -0.000002081 0.000001404 0.000001595 7 7 -0.000003477 0.000002507 0.000002205 8 7 0.000000566 -0.000000960 -0.000000774 9 7 0.000001161 0.000001203 0.000000076 10 6 -0.000002756 0.000002347 0.000001744 11 6 -0.000002539 0.000000974 0.000001027 12 6 -0.000001463 -0.000000313 0.000000366 13 6 -0.000000100 0.000000023 0.000000030 14 6 0.000000785 -0.000001122 -0.000000661 15 6 0.000001953 -0.000000897 -0.000001047 16 6 0.000000309 -0.000001812 -0.000000922 17 6 0.000000024 -0.000003019 -0.000001291 18 6 0.000000441 -0.000001668 -0.000000683 19 6 0.000001197 0.000000717 0.000000051 20 6 0.000000626 -0.000001061 -0.000000701 21 6 0.000000124 -0.000001703 -0.000000727 22 6 0.000000141 -0.000001053 -0.000000637 23 6 0.000001016 0.000000027 -0.000000160 24 6 0.000001332 0.000000803 -0.000000175 25 6 0.000001283 0.000000140 -0.000000355 26 6 0.000000160 0.000000513 0.000000106 27 6 0.000000547 0.000001660 0.000000671 28 6 0.000000625 0.000002137 0.000000691 29 6 0.000000286 0.000001391 0.000000488 30 6 -0.000000391 0.000000180 0.000000303 31 6 -0.000000331 -0.000000223 -0.000000002 32 1 -0.000003068 0.000003192 0.000002377 33 1 -0.000002661 0.000000942 0.000001319 34 1 0.000000540 0.000000630 0.000000095 35 1 0.000000164 -0.000001836 -0.000000870 36 1 -0.000000069 -0.000003691 -0.000001618 37 1 -0.000000440 -0.000002627 -0.000000986 38 1 -0.000000133 -0.000001582 -0.000000632 39 1 0.000001974 0.000001641 0.000000113 40 1 0.000001667 0.000000600 -0.000000249 41 1 0.000000986 0.000002309 0.000000694 42 1 0.000000274 0.000001771 0.000000701 43 1 -0.000000810 -0.000000387 0.000000059 44 1 -0.000001969 -0.000000974 0.000000224 45 1 -0.000001606 -0.000000638 0.000000239 46 1 0.000002525 -0.000000148 -0.000000845 47 1 0.000002565 -0.000001732 -0.000001544 48 1 0.000002214 -0.000000635 -0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001385 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 0.000000079 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 4.87D-11 DEPred=-3.59D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00223 0.00295 0.00349 0.00695 Eigenvalues --- 0.00853 0.00991 0.01297 0.01379 0.01642 Eigenvalues --- 0.01733 0.01811 0.01910 0.02092 0.02102 Eigenvalues --- 0.02150 0.02159 0.02192 0.02197 0.02203 Eigenvalues --- 0.02208 0.02212 0.02225 0.02233 0.02241 Eigenvalues --- 0.02254 0.02268 0.02274 0.02290 0.02427 Eigenvalues --- 0.02490 0.02619 0.03111 0.03889 0.04542 Eigenvalues --- 0.04872 0.05113 0.05305 0.05458 0.05561 Eigenvalues --- 0.05664 0.05967 0.06691 0.06880 0.07352 Eigenvalues --- 0.07679 0.08448 0.08616 0.09498 0.12744 Eigenvalues --- 0.15072 0.15551 0.15903 0.15950 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16017 0.16046 0.16201 0.17209 0.17391 Eigenvalues --- 0.18904 0.19843 0.21248 0.21952 0.22042 Eigenvalues --- 0.22650 0.22938 0.23328 0.23623 0.24035 Eigenvalues --- 0.24570 0.24697 0.24871 0.24915 0.25016 Eigenvalues --- 0.25043 0.25248 0.25911 0.26173 0.26848 Eigenvalues --- 0.28183 0.29386 0.29692 0.30551 0.31341 Eigenvalues --- 0.33177 0.34198 0.34394 0.34563 0.34594 Eigenvalues --- 0.34719 0.34876 0.34957 0.35367 0.35447 Eigenvalues --- 0.35494 0.35514 0.35545 0.35585 0.35634 Eigenvalues --- 0.35704 0.35797 0.36092 0.36316 0.37500 Eigenvalues --- 0.38997 0.39493 0.40166 0.42356 0.42564 Eigenvalues --- 0.43130 0.43823 0.45829 0.46120 0.46518 Eigenvalues --- 0.46837 0.46965 0.47203 0.47368 0.47707 Eigenvalues --- 0.48057 0.49267 0.50403 0.51673 0.52606 Eigenvalues --- 0.53103 0.53625 0.54135 0.56384 0.60206 Eigenvalues --- 0.64976 0.68396 1.30627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.23614906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53027 0.46973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 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0.00000 3.14040 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 -0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 -0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 -0.00000 0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 -0.00000 0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 0.00000 -0.00000 -3.13908 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=-2.620892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944579 6.662031 2 9 0 -2.015804 10.801287 2.890779 3 9 0 2.345736 9.537576 -0.061196 4 8 0 1.107305 8.410621 4.436691 5 7 0 1.135655 11.166828 5.059076 6 7 0 2.180013 10.896464 5.867475 7 7 0 2.709471 12.546083 4.417491 8 7 0 -0.482222 7.355790 6.490055 9 7 0 3.711464 4.228886 12.043218 10 6 0 3.096602 11.747725 5.447579 11 6 0 1.470254 12.146279 4.199448 12 6 0 -0.086471 10.391510 5.136536 13 6 0 -0.045269 9.172128 4.180291 14 6 0 -1.329639 8.305968 4.364289 15 6 0 -1.301535 7.077266 3.445353 16 6 0 -1.462143 7.859043 5.796977 17 6 0 -2.194860 7.254582 8.033987 18 6 0 -0.875717 7.013202 7.768934 19 6 0 2.937660 4.701869 11.323425 20 6 0 0.107755 6.425901 8.697054 21 6 0 -0.142612 6.375360 10.074514 22 6 0 0.779791 5.808000 10.939366 23 6 0 1.975778 5.288824 10.429603 24 6 0 2.242273 5.341788 9.057277 25 6 0 1.310324 5.908227 8.200325 26 6 0 0.058546 9.665424 2.742076 27 6 0 1.172717 9.356786 1.962735 28 6 0 1.261828 9.847922 0.669267 29 6 0 0.281018 10.645967 0.102860 30 6 0 -0.835391 10.960063 0.871444 31 6 0 -0.924254 10.467955 2.162709 32 1 0 4.075252 11.798967 5.903074 33 1 0 0.787088 12.529976 3.453962 34 1 0 0.981002 7.981510 5.302109 35 1 0 -2.195645 8.925358 4.117012 36 1 0 -2.751486 7.049375 8.936269 37 1 0 -1.056474 6.797141 10.478919 38 1 0 0.584946 5.771962 12.005128 39 1 0 3.171367 4.938475 8.670654 40 1 0 1.505958 5.946946 7.135025 41 1 0 1.964456 8.741300 2.369784 42 1 0 0.393640 11.009117 -0.911513 43 1 0 -1.635850 11.580362 0.485830 44 1 0 -0.933742 11.037843 4.901439 45 1 0 -0.172722 10.050772 6.169873 46 1 0 -0.412649 6.478403 3.654114 47 1 0 -2.188544 6.461732 3.609455 48 1 0 -1.281099 7.383869 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824991 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454575 3.842763 5.507808 2.825747 0.000000 6 N 5.983048 5.145353 6.084668 3.062232 1.348069 7 N 7.641347 5.263401 5.407593 4.435015 2.188806 8 N 2.555611 5.213262 7.461664 2.802779 4.380553 9 N 9.344182 12.639825 13.287748 9.062439 10.175857 10 C 7.256662 5.793933 5.982905 4.014406 2.081751 11 C 6.585855 3.959068 5.071971 3.760739 1.345452 12 C 4.073054 2.988925 5.801832 2.416363 1.449382 13 C 4.022414 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722921 3.832240 5.625975 2.926277 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270187 17 C 1.717148 6.250101 9.558298 5.018093 5.937011 18 C 2.539682 6.280587 8.835223 4.121772 5.351781 19 C 8.189205 11.526023 12.383216 8.033190 9.180686 20 C 3.984725 7.574056 9.560231 4.805091 6.063650 21 C 4.697107 8.643132 10.905233 6.122878 7.053138 22 C 6.072069 9.875627 11.720678 7.011824 7.963761 23 C 6.755770 10.156467 11.324558 6.812844 8.006204 24 C 6.293484 9.271626 10.038023 5.661776 7.151315 25 C 4.977498 7.949619 9.082785 4.524172 6.127875 26 C 5.240026 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649522 3.586775 28 C 7.575368 4.072701 1.343409 4.035244 4.585396 29 C 7.800302 3.615524 2.349150 4.945868 5.056261 30 C 6.866681 2.344419 3.607334 4.794238 4.632930 31 C 5.546921 1.353764 4.062536 3.678430 3.622236 32 H 8.060467 6.868060 6.608906 4.737075 3.123005 33 H 6.736595 3.340920 4.872390 4.247045 2.134494 34 H 4.172160 4.769328 5.748815 0.974185 3.198317 35 H 2.833386 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153043 10.636127 6.081897 6.862646 37 H 4.418210 8.633270 11.409603 6.617686 7.298924 38 H 6.771838 10.729835 12.762304 8.032223 8.812235 39 H 7.120623 9.730686 9.903464 5.851716 7.481978 40 H 4.918028 7.347180 8.086003 3.675543 5.629730 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832772 4.506222 2.588272 5.988721 6.018587 43 H 7.288762 2.556385 4.508353 5.760336 5.363472 44 H 4.097118 2.295554 6.134617 3.359191 2.079397 45 H 3.530530 3.835711 6.740343 2.707857 2.047267 46 H 4.207396 4.673340 5.547140 2.579952 5.133469 47 H 3.480953 4.402053 6.595013 3.917283 5.940508 48 H 4.618735 3.530183 4.882204 3.304294 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473419 6.435959 0.000000 9 N 9.216384 11.328348 7.629034 0.000000 10 C 1.319505 1.359532 5.760541 10.020651 0.000000 11 C 2.201843 1.320244 5.657546 11.368063 2.088464 12 C 2.434378 3.602291 3.347272 10.005223 3.473904 13 C 3.282044 4.362159 2.970694 10.018698 4.255710 14 C 4.613880 5.856263 2.477868 10.049938 5.710587 15 C 5.707375 6.851364 3.165290 10.352136 6.720543 16 C 4.743015 6.424460 1.301486 8.885931 6.002172 17 C 6.090697 8.070408 2.308050 7.753285 7.407928 18 C 5.294597 7.395845 1.381209 6.860331 6.601796 19 C 8.289416 10.453501 6.488479 1.157837 9.175779 20 C 5.682139 7.908237 2.466498 5.386131 6.914774 21 C 6.598041 8.843875 3.731612 4.830843 7.795085 22 C 7.319642 9.573938 4.876956 3.508104 8.414729 23 C 7.231898 9.452598 5.082731 2.596118 8.233724 24 C 6.405711 8.581827 4.250848 3.508976 7.402420 25 C 5.575039 7.767148 2.869440 4.832544 6.698368 26 C 3.972934 4.258241 4.435559 11.375895 4.570066 27 C 4.316509 4.308023 5.219141 11.591235 4.643496 28 C 5.381809 4.839931 6.567648 12.920566 5.459662 29 C 6.074514 5.303194 7.225237 13.982812 6.140635 30 C 5.835841 5.258894 6.684632 13.812718 6.084570 31 C 4.852359 4.754642 5.348540 12.571408 5.347472 32 H 2.099454 2.151859 6.391943 9.753965 1.080675 33 H 3.230116 2.150396 6.131983 12.297780 3.149647 34 H 3.202222 4.960391 1.985892 8.184141 4.322186 35 H 5.108401 6.104105 3.321248 10.944200 6.143617 36 H 6.966870 8.969683 3.350733 7.705713 8.273184 37 H 6.967403 9.163710 4.068524 5.637038 8.189670 38 H 8.153253 10.391080 5.836385 3.486782 9.220607 39 H 6.658695 8.728026 4.893581 3.488468 7.533902 40 H 5.153519 7.237544 2.520652 5.648570 6.247131 41 H 4.114005 4.384579 4.988237 10.816156 4.448951 42 H 7.011312 6.010293 8.300430 14.993483 6.949071 43 H 6.632544 5.939057 7.431593 14.704121 6.858795 44 H 3.263232 3.972656 4.035478 10.906183 4.128664 45 H 2.518333 4.195766 2.731526 9.136599 3.753643 46 H 5.580334 6.866376 2.969379 9.614869 6.580054 47 H 6.621917 7.852567 3.465361 10.532048 7.697609 48 H 6.029981 6.830433 4.170221 11.310436 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826351 3.914167 2.550840 1.534582 0.000000 16 C 5.434284 2.956695 2.519007 1.506616 2.483366 17 C 7.215639 4.762441 4.811309 3.914166 4.678144 18 C 6.677821 4.354928 4.269540 3.669999 4.344972 19 C 10.407861 8.932803 8.938985 8.923505 9.256204 20 C 7.403215 5.333017 5.288320 4.936963 5.476380 21 C 8.391737 6.365237 6.524819 6.143529 6.766207 22 C 9.277770 7.445254 7.594944 7.343104 7.880558 23 C 9.278743 7.635891 7.630110 7.537703 7.919536 24 C 8.396167 6.804039 6.609792 6.600686 6.860332 25 C 7.412550 5.606930 5.352697 5.237723 5.549615 26 C 3.204917 2.506327 1.524001 2.531156 3.007155 27 C 3.587853 3.567804 2.536758 3.624012 3.676450 28 C 4.217590 4.697860 3.806900 4.769330 4.685511 29 C 4.521864 5.053484 4.347885 5.121483 5.139295 30 C 4.218853 4.367511 3.843107 4.414575 4.681710 31 C 3.563530 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181405 6.616777 7.566022 33 H 1.081521 2.857831 3.534900 4.811598 5.839047 34 H 4.335958 2.641025 1.931134 2.514724 3.078177 35 H 4.880568 2.763630 2.165413 1.093049 2.160093 36 H 8.138734 5.719278 5.869329 4.950119 5.679199 37 H 8.627247 6.511639 6.807041 6.303956 7.043406 38 H 10.116537 8.304732 8.554903 8.274614 8.861850 39 H 8.650890 7.269050 6.959449 7.081231 7.203128 40 H 6.859345 5.126786 4.640965 4.613303 4.772140 41 H 3.896895 3.818955 2.739077 3.875387 3.820021 42 H 5.345479 6.098429 5.430804 6.173394 6.108629 43 H 4.874331 5.044107 4.688132 5.085063 5.398927 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312566 1.091479 2.178692 2.764585 4.187955 46 H 5.997294 4.197187 2.769113 2.164535 1.091942 47 H 6.785939 4.711035 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455081 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155520 3.758544 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759899 10.323068 6.779284 27 C 4.887446 7.253960 6.587899 10.602160 7.421272 28 C 6.137513 8.538922 7.937885 11.949952 8.802697 29 C 6.574840 8.974087 8.561759 12.972707 9.575967 30 C 5.854060 8.178066 7.946994 12.753228 9.093312 31 C 4.505956 6.812643 6.585395 11.492643 7.752477 32 H 6.796837 8.031595 7.134219 9.002395 7.239972 33 H 5.689145 7.595948 7.198521 11.306311 8.075348 34 H 2.495766 4.251785 3.235777 7.130274 3.835118 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735483 2.724586 4.588732 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405687 39 H 6.185237 5.879293 4.636430 2.673536 3.405708 40 H 3.775727 4.026673 2.685353 4.598117 2.150419 41 H 4.926013 7.182857 6.340641 9.870755 6.988759 42 H 7.640073 10.040858 9.639956 13.998111 10.649514 43 H 6.487424 8.717771 8.630200 13.626596 9.850524 44 H 3.344542 5.071128 4.942027 9.817037 6.063119 45 H 2.570084 3.922071 3.504002 8.052598 4.427754 46 H 2.756713 4.791870 4.175188 8.555640 5.069992 47 H 2.695438 4.495011 4.396464 9.427640 5.581929 48 H 3.437629 5.711869 5.399782 10.230796 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039256 9.088206 9.051435 7.958911 6.743587 27 C 8.741851 9.660651 9.427676 8.221721 7.128747 28 C 10.123725 11.046640 10.796261 9.572107 8.499435 29 C 10.855940 11.877902 11.756394 10.590676 9.437934 30 C 10.305142 11.424344 11.464032 10.394465 9.156290 31 C 8.941866 10.082096 10.177186 9.156394 7.889060 32 H 8.037836 8.492113 8.202391 7.416466 6.900942 33 H 9.087099 10.060631 10.124566 9.229559 8.163903 34 H 5.159272 6.045106 5.876337 4.760276 3.578634 35 H 6.797740 8.069427 8.394876 7.546079 6.169955 36 H 2.925085 4.245389 5.260856 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134846 8.768147 7.507092 6.515321 42 H 11.935328 12.947743 12.800227 11.615198 10.482604 43 H 11.012024 12.183263 12.308774 11.288461 10.018308 44 H 7.008948 8.169701 8.489824 7.733247 6.498573 45 H 5.362442 6.454181 6.740734 6.028585 4.845910 46 H 6.426903 7.412574 7.281959 6.126556 4.895077 47 H 6.781614 7.935110 8.076614 7.110919 5.798666 48 H 7.826554 8.927477 8.917204 7.806495 6.524544 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469482 6.254172 7.026244 7.080641 33 H 3.040266 3.527266 3.895294 3.877562 3.430229 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287525 8.327886 9.606346 10.008030 9.165496 37 H 8.326407 9.167685 10.531431 11.147418 10.472935 38 H 10.061822 10.679236 12.065378 12.865157 12.364977 39 H 8.196447 8.277212 9.579728 10.692833 10.636790 40 H 5.934651 6.204082 7.555344 8.545912 8.357374 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965437 4.031945 45 H 3.457134 4.471223 5.688211 6.113001 5.416576 46 H 3.348274 3.695840 4.802795 5.519164 5.292187 47 H 4.008167 4.731923 5.658273 5.991892 5.437160 48 H 2.668165 3.178417 3.940007 4.283143 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950608 4.913430 0.000000 35 H 2.795593 7.125433 4.725421 3.519429 0.000000 36 H 7.804267 8.852302 8.521396 5.292208 5.201299 37 H 9.091298 8.502425 9.252791 5.688005 6.804474 38 H 11.009234 9.259702 10.901103 7.068906 8.938565 39 H 9.471146 7.452707 9.514702 5.040323 8.089233 40 H 7.146284 6.508849 7.576495 2.788299 5.628605 41 H 3.371775 5.127272 4.112871 3.184806 4.515875 42 H 3.388295 7.785674 4.639524 6.936893 6.027646 43 H 2.134419 7.874707 3.947430 6.557148 4.532979 44 H 2.797410 5.164553 2.698686 3.628767 2.582696 45 H 4.098318 4.601375 3.800508 2.523081 3.094029 46 H 4.289819 7.314881 6.172598 2.630111 3.062831 47 H 4.443121 8.542944 6.760337 3.901387 2.515376 48 H 3.113501 7.776566 5.645940 3.730010 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305744 0.000000 38 H 4.709719 2.464663 0.000000 39 H 6.293381 4.959748 4.301510 0.000000 40 H 4.752438 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869264 10.176437 7.457819 5.543117 42 H 11.070239 12.230515 13.939296 11.678457 9.571289 43 H 9.653207 11.093994 13.090594 11.585134 9.263807 44 H 5.957510 7.007631 8.972085 8.262033 6.071101 45 H 4.828184 5.471289 7.275470 6.600940 4.537716 46 H 5.804941 6.862512 8.440005 6.354701 4.010018 47 H 5.388615 6.970194 8.868785 7.527595 5.132640 48 H 6.710725 8.106138 9.919342 8.072241 5.681528 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524321 6.482470 6.128966 4.755612 4.375892 47 H 4.897002 6.912708 6.021867 4.917778 4.847730 48 H 3.518095 5.185991 4.624889 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119511171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000021 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2644 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3496 3418. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000090 -0.000003219 -0.000001441 2 9 -0.000001026 -0.000001387 -0.000000290 3 9 0.000001220 0.000003285 0.000001072 4 8 0.000000517 0.000000957 0.000000272 5 7 -0.000002262 0.000000810 0.000001048 6 7 -0.000002200 0.000001491 0.000001356 7 7 -0.000003195 0.000002409 0.000002110 8 7 0.000000634 -0.000001046 -0.000000613 9 7 0.000001194 0.000001217 0.000000106 10 6 -0.000002823 0.000002454 0.000001877 11 6 -0.000002662 0.000001334 0.000001373 12 6 -0.000001486 -0.000000306 0.000000321 13 6 -0.000000099 0.000000002 0.000000081 14 6 0.000000652 -0.000001186 -0.000000686 15 6 0.000002037 -0.000000903 -0.000001023 16 6 0.000000373 -0.000001652 -0.000000911 17 6 0.000000167 -0.000002917 -0.000001304 18 6 0.000000441 -0.000001710 -0.000000832 19 6 0.000001397 0.000000546 0.000000249 20 6 0.000000594 -0.000001071 -0.000000645 21 6 0.000000117 -0.000001620 -0.000000858 22 6 0.000000087 -0.000000955 -0.000000508 23 6 0.000000829 0.000000154 -0.000000327 24 6 0.000001390 0.000000708 -0.000000376 25 6 0.000001186 0.000000112 -0.000000318 26 6 0.000000057 0.000000476 0.000000198 27 6 0.000000661 0.000001673 0.000000534 28 6 0.000000698 0.000002117 0.000000692 29 6 0.000000212 0.000001404 0.000000552 30 6 -0.000000355 0.000000201 0.000000191 31 6 -0.000000485 -0.000000189 0.000000021 32 1 -0.000003072 0.000003184 0.000002341 33 1 -0.000002767 0.000000965 0.000001260 34 1 0.000000526 0.000000624 0.000000097 35 1 0.000000167 -0.000001865 -0.000000877 36 1 -0.000000041 -0.000003666 -0.000001602 37 1 -0.000000385 -0.000002556 -0.000000992 38 1 -0.000000071 -0.000001525 -0.000000599 39 1 0.000001943 0.000001570 0.000000136 40 1 0.000001618 0.000000534 -0.000000235 41 1 0.000001002 0.000002283 0.000000702 42 1 0.000000277 0.000001775 0.000000704 43 1 -0.000000779 -0.000000398 0.000000068 44 1 -0.000002010 -0.000000965 0.000000181 45 1 -0.000001631 -0.000000649 0.000000225 46 1 0.000002514 -0.000000170 -0.000000845 47 1 0.000002547 -0.000001725 -0.000001539 48 1 0.000002202 -0.000000606 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001379 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 0.000000076 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -8.64D-12 DEPred=-2.62D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00272 0.00349 0.00479 0.00689 Eigenvalues --- 0.00805 0.00996 0.01312 0.01331 0.01648 Eigenvalues --- 0.01738 0.01811 0.01913 0.02093 0.02102 Eigenvalues --- 0.02151 0.02160 0.02194 0.02197 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02233 0.02243 Eigenvalues --- 0.02252 0.02267 0.02271 0.02295 0.02432 Eigenvalues --- 0.02490 0.02631 0.03123 0.03749 0.04537 Eigenvalues --- 0.04829 0.05130 0.05259 0.05458 0.05568 Eigenvalues --- 0.05664 0.05942 0.06681 0.06857 0.07207 Eigenvalues --- 0.07680 0.08453 0.08599 0.09460 0.12671 Eigenvalues --- 0.14933 0.15530 0.15843 0.15950 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16017 0.16040 0.16192 0.17126 0.17408 Eigenvalues --- 0.18942 0.19497 0.21181 0.22033 0.22036 Eigenvalues --- 0.22893 0.22921 0.23303 0.23604 0.24053 Eigenvalues --- 0.24557 0.24749 0.24867 0.24930 0.25010 Eigenvalues --- 0.25079 0.25194 0.25922 0.26082 0.26833 Eigenvalues --- 0.28015 0.29405 0.29717 0.30553 0.31346 Eigenvalues --- 0.33169 0.34197 0.34400 0.34562 0.34587 Eigenvalues --- 0.34690 0.34859 0.34961 0.35365 0.35441 Eigenvalues --- 0.35494 0.35516 0.35542 0.35583 0.35630 Eigenvalues --- 0.35702 0.35805 0.36095 0.36300 0.37297 Eigenvalues --- 0.38806 0.39319 0.40244 0.42449 0.42559 Eigenvalues --- 0.43138 0.43782 0.45833 0.46006 0.46554 Eigenvalues --- 0.46887 0.46962 0.47121 0.47421 0.47676 Eigenvalues --- 0.48038 0.49217 0.50379 0.51482 0.52331 Eigenvalues --- 0.53070 0.53624 0.54135 0.56269 0.60115 Eigenvalues --- 0.64975 0.68239 1.30501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.31779280D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53006607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07976 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 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-0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.852262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.944640 6.662046 2 9 0 -2.015813 10.801259 2.890768 3 9 0 2.345760 9.537606 -0.061184 4 8 0 1.107319 8.410635 4.436697 5 7 0 1.135630 11.166850 5.059069 6 7 0 2.179997 10.896500 5.867462 7 7 0 2.709413 12.546144 4.417490 8 7 0 -0.482216 7.355770 6.490050 9 7 0 3.711434 4.228808 12.043207 10 6 0 3.096565 11.747784 5.447569 11 6 0 1.470204 12.146315 4.199448 12 6 0 -0.086483 10.391511 5.136534 13 6 0 -0.045263 9.172128 4.180290 14 6 0 -1.329623 8.305951 4.364284 15 6 0 -1.301493 7.077242 3.445360 16 6 0 -1.462130 7.859042 5.796976 17 6 0 -2.194838 7.254641 8.034004 18 6 0 -0.875707 7.013215 7.768939 19 6 0 2.937637 4.701806 11.323416 20 6 0 0.107758 6.425895 8.697056 21 6 0 -0.142576 6.375420 10.074525 22 6 0 0.779819 5.808042 10.939373 23 6 0 1.975763 5.288781 10.429597 24 6 0 2.242225 5.341678 9.057263 25 6 0 1.310284 5.908136 8.200315 26 6 0 0.058553 9.665424 2.742076 27 6 0 1.172732 9.356801 1.962741 28 6 0 1.261844 9.847937 0.669274 29 6 0 0.281024 10.645966 0.102860 30 6 0 -0.835393 10.960048 0.871437 31 6 0 -0.924255 10.467940 2.162703 32 1 0 4.075217 11.799043 5.903060 33 1 0 0.787026 12.530003 3.453969 34 1 0 0.981016 7.981518 5.302111 35 1 0 -2.195636 8.925326 4.116994 36 1 0 -2.751459 7.049464 8.936297 37 1 0 -1.056403 6.797270 10.478937 38 1 0 0.585002 5.772057 12.005142 39 1 0 3.171286 4.938298 8.670630 40 1 0 1.505891 5.946805 7.135007 41 1 0 1.964479 8.741327 2.369795 42 1 0 0.393647 11.009116 -0.911513 43 1 0 -1.635859 11.580335 0.485818 44 1 0 -0.933765 11.037830 4.901436 45 1 0 -0.172727 10.050774 6.169872 46 1 0 -0.412606 6.478387 3.654140 47 1 0 -2.188499 6.461702 3.609453 48 1 0 -1.281041 7.383837 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824953 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662367 4.225983 4.799451 0.000000 5 N 5.454519 3.842757 5.507798 2.825751 0.000000 6 N 5.983002 5.145348 6.084645 3.062230 1.348069 7 N 7.641290 5.263390 5.407593 4.435032 2.188806 8 N 2.555611 5.213266 7.461670 2.802788 4.380577 9 N 9.344182 12.639842 13.287764 9.062455 10.175921 10 C 7.256613 5.793924 5.982888 4.014415 2.081750 11 C 6.585793 3.959058 5.071977 3.760755 1.345452 12 C 4.072998 2.988925 5.801830 2.416362 1.449383 13 C 4.022391 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978031 5.883042 2.440264 3.839914 15 C 3.722956 3.832249 5.625984 2.926271 5.026780 16 C 1.734530 4.172439 7.185794 2.959170 4.270182 17 C 1.717148 6.250074 9.558297 5.018086 5.936971 18 C 2.539682 6.280579 8.835226 4.121773 5.351780 19 C 8.189205 11.526038 12.383231 8.033205 9.180744 20 C 3.984725 7.574057 9.560238 4.805099 6.063672 21 C 4.697109 8.643114 10.905220 6.122862 7.053112 22 C 6.072071 9.875618 11.720669 7.011815 7.963755 23 C 6.755770 10.156478 11.324571 6.812858 8.006253 24 C 6.293482 9.271655 10.038058 5.661815 7.151415 25 C 4.977495 7.949646 9.082820 4.524214 6.127968 26 C 5.240007 2.369646 3.620210 2.355026 2.963584 27 C 6.417383 3.621397 2.346265 2.649522 3.586767 28 C 7.575357 4.072701 1.343409 4.035244 4.585386 29 C 7.800285 3.615523 2.349150 4.945868 5.056252 30 C 6.866658 2.344419 3.607334 4.794237 4.632921 31 C 5.546894 1.353764 4.062536 3.678430 3.622228 32 H 8.060423 6.868051 6.608882 4.737082 3.123005 33 H 6.736526 3.340907 4.872411 4.247062 2.134493 34 H 4.172153 4.769329 5.748814 0.974185 3.198330 35 H 2.833380 2.248353 6.201317 3.358069 4.124229 36 H 2.453232 7.153011 10.636125 6.081888 6.862596 37 H 4.418214 8.633233 11.409571 6.617651 7.298849 38 H 6.771841 10.729815 12.762282 8.032202 8.812202 39 H 7.120620 9.730730 9.903519 5.851775 7.482120 40 H 4.918022 7.347223 8.086062 3.675622 5.629873 41 H 6.583251 4.511924 2.586328 2.261894 3.715151 42 H 8.832756 4.506222 2.588272 5.988721 6.018577 43 H 7.288734 2.556385 4.508353 5.760335 5.363464 44 H 4.097046 2.295557 6.134619 3.359190 2.079396 45 H 3.530472 3.835716 6.740339 2.707853 2.047267 46 H 4.207426 4.673354 5.547165 2.579952 5.133473 47 H 3.481012 4.402054 6.595018 3.917281 5.940508 48 H 4.618768 3.530199 4.882203 3.304279 5.218927 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473451 6.435991 0.000000 9 N 9.216466 11.328446 7.629033 0.000000 10 C 1.319504 1.359532 5.760576 10.020754 0.000000 11 C 2.201843 1.320244 5.657572 11.368139 2.088464 12 C 2.434379 3.602291 3.347288 10.005259 3.473905 13 C 3.282040 4.362166 2.970703 10.018715 4.255712 14 C 4.613883 5.856268 2.477866 10.049935 5.710592 15 C 5.707371 6.851372 3.165269 10.352101 6.720545 16 C 4.743017 6.424459 1.301486 8.885931 6.002175 17 C 6.090667 8.070369 2.308051 7.753285 7.407897 18 C 5.294605 7.395850 1.381209 6.860331 6.601806 19 C 8.289493 10.453590 6.488479 1.157837 9.175874 20 C 5.682173 7.908270 2.466498 5.386131 6.914813 21 C 6.598021 8.843852 3.731609 4.830843 7.795066 22 C 7.319644 9.573939 4.876954 3.508104 8.414735 23 C 7.231965 9.452672 5.082730 2.596119 8.233804 24 C 6.405838 8.581963 4.250851 3.508976 7.402567 25 C 5.575157 7.767269 2.869444 4.832544 6.698500 26 C 3.972922 4.258242 4.435565 11.375912 4.570059 27 C 4.316491 4.308026 5.219148 11.591251 4.643486 28 C 5.381789 4.839928 6.567654 12.920583 5.459646 29 C 6.074496 5.303186 7.225242 13.982829 6.140618 30 C 5.835827 5.258882 6.684636 13.812735 6.084555 31 C 4.852348 4.754633 5.348545 12.571425 5.347461 32 H 2.099455 2.151859 6.391982 9.754086 1.080675 33 H 3.230116 2.150397 6.132002 12.297846 3.149647 34 H 3.202233 4.960416 1.985902 8.184155 4.322206 35 H 5.108407 6.104107 3.321251 10.944204 6.143622 36 H 6.966828 8.969629 3.350733 7.705711 8.273139 37 H 6.967330 9.163628 4.068518 5.637039 8.189591 38 H 8.153223 10.391046 5.836381 3.486782 9.220577 39 H 6.658872 8.728221 4.893585 3.488468 7.534110 40 H 5.153695 7.237723 2.520659 5.648572 6.247324 41 H 4.113987 4.384588 4.988244 10.816172 4.448944 42 H 7.011292 6.010283 8.300434 14.993500 6.949052 43 H 6.632531 5.939042 7.431597 14.704139 6.858779 44 H 3.263233 3.972652 4.035487 10.906216 4.128663 45 H 2.518335 4.195765 2.731546 9.136633 3.753643 46 H 5.580332 6.866395 2.969348 9.614819 6.580062 47 H 6.621918 7.852573 3.465342 10.532010 7.697613 48 H 6.029969 6.830435 4.170202 11.310397 6.892925 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338083 1.550160 0.000000 14 C 4.755481 2.547808 1.560031 0.000000 15 C 5.826359 3.914167 2.550840 1.534582 0.000000 16 C 5.434279 2.956685 2.519004 1.506615 2.483367 17 C 7.215596 4.762400 4.811293 3.914166 4.678162 18 C 6.677820 4.354919 4.269537 3.669998 4.344967 19 C 10.407930 8.932836 8.939000 8.923502 9.256171 20 C 7.403238 5.333025 5.288325 4.936961 5.476363 21 C 8.391711 6.365209 6.524802 6.143523 6.766201 22 C 9.277765 7.445241 7.594935 7.343098 7.880544 23 C 9.278800 7.635918 7.630123 7.537700 7.919506 24 C 8.396277 6.804103 6.609827 6.600687 6.860290 25 C 7.412650 5.606992 5.352733 5.237724 5.549575 26 C 3.204920 2.506325 1.524001 2.531157 3.007161 27 C 3.587860 3.567802 2.536758 3.624014 3.676457 28 C 4.217593 4.697858 3.806899 4.769332 4.685520 29 C 4.521862 5.053482 4.347884 5.121483 5.139305 30 C 4.218846 4.367511 3.843107 4.414575 4.681721 31 C 3.563525 3.090529 2.553901 3.112150 3.644771 32 H 3.131929 4.459647 5.181407 6.616783 7.566023 33 H 1.081521 2.857830 3.534908 4.811600 5.839057 34 H 4.335978 2.641030 1.931136 2.514722 3.078163 35 H 4.880569 2.763637 2.165414 1.093049 2.160092 36 H 8.138677 5.719229 5.869310 4.950119 5.679222 37 H 8.627167 6.511573 6.807004 6.303947 7.043413 38 H 10.116501 8.304699 8.554883 8.274606 8.861842 39 H 8.651050 7.269142 6.959501 7.081234 7.203074 40 H 6.859497 5.126886 4.641028 4.613308 4.772084 41 H 3.896907 3.818952 2.739077 3.875390 3.820025 42 H 5.345477 6.098428 5.430803 6.173394 6.108639 43 H 4.874321 5.044108 4.688131 5.085063 5.398938 44 H 2.738721 1.091277 2.188682 2.812187 4.235758 45 H 3.312564 1.091479 2.178693 2.764591 4.187956 46 H 5.997312 4.197188 2.769118 2.164536 1.091941 47 H 6.785944 4.711035 3.502246 2.169953 1.092061 48 H 5.787812 4.239953 2.811522 2.173062 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024654 2.501997 3.721348 1.400941 22 C 5.973039 4.402545 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539751 4.939030 3.765012 2.455297 2.420997 25 C 4.155521 3.758539 2.487135 3.722536 1.400320 26 C 3.861075 6.236518 5.759897 10.323083 6.779289 27 C 4.887447 7.253954 6.587901 10.602175 7.421278 28 C 6.137513 8.538916 7.937885 11.949967 8.802702 29 C 6.574837 8.974076 8.561757 12.972722 9.575971 30 C 5.854055 8.178050 7.946990 12.753243 9.093315 31 C 4.505951 6.812624 6.585390 11.492658 7.752480 32 H 6.796843 8.031569 7.134234 9.002507 7.240018 33 H 5.689135 7.595899 7.198514 11.306370 8.075364 34 H 2.495768 4.251781 3.235780 7.130287 3.835126 35 H 2.120691 4.258422 4.328405 9.804139 5.703485 36 H 3.489001 1.079841 2.209634 6.601186 2.936187 37 H 4.817960 2.735492 2.724586 4.588733 2.160623 38 H 6.862040 5.069073 4.649683 2.673028 3.405686 39 H 6.185239 5.879288 4.636429 2.673536 3.405708 40 H 3.775729 4.026664 2.685351 4.598118 2.150419 41 H 4.926017 7.182856 6.340645 9.870770 6.988767 42 H 7.640071 10.040847 9.639955 13.998126 10.649518 43 H 6.487418 8.717752 8.630195 13.626612 9.850526 44 H 3.344526 5.071076 4.942011 9.817066 6.063121 45 H 2.570078 3.922025 3.503992 8.052630 4.427762 46 H 2.756711 4.791882 4.175174 8.555593 5.069964 47 H 2.695446 4.495047 4.396467 9.427605 5.581916 48 H 3.437630 5.711885 5.399776 10.230759 6.521886 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428676 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039240 9.088196 9.051447 7.958944 6.743620 27 C 8.741836 9.660641 9.427688 8.221756 7.128782 28 C 10.123710 11.046630 10.796273 9.572141 8.499468 29 C 10.855925 11.877892 11.756406 10.590709 9.437965 30 C 10.305126 11.424334 11.464044 10.394497 9.156320 31 C 8.941849 10.082086 10.177197 9.156425 7.889089 32 H 8.037822 8.492125 8.202485 7.416632 6.901088 33 H 9.087068 10.060621 10.124613 9.229655 8.163989 34 H 5.159258 6.045097 5.876349 4.760312 3.578675 35 H 6.797738 8.069427 8.394879 7.546085 6.169961 36 H 2.925093 4.245394 5.260854 5.279019 4.282763 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145562 1.083807 41 H 8.330669 9.134837 8.768160 7.507129 6.515359 42 H 11.935313 12.947733 12.800239 11.615231 10.482634 43 H 11.012008 12.183254 12.308786 11.288492 10.018336 44 H 7.008915 8.169684 8.489846 7.733302 6.498624 45 H 5.362411 6.454166 6.740761 6.028649 4.845975 46 H 6.426885 7.412548 7.281915 6.126497 4.895022 47 H 6.781622 7.935107 8.076583 7.110865 5.798615 48 H 7.826545 8.927460 8.917171 7.806451 6.524505 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538749 5.469468 6.254151 7.026223 7.080623 33 H 3.040276 3.527285 3.895312 3.877572 3.430229 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742172 4.021552 4.969120 5.020729 4.064971 36 H 7.287509 8.327879 9.606338 10.008017 9.165475 37 H 8.326371 9.167652 10.531398 11.147383 10.472899 38 H 10.061801 10.679215 12.065356 12.865135 12.364956 39 H 8.196498 8.277267 9.579782 10.692884 10.636839 40 H 5.934708 6.204144 7.555402 8.545964 8.357423 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914035 4.965441 4.031949 45 H 3.457133 4.471220 5.688209 6.113001 5.416577 46 H 3.348292 3.695862 4.802820 5.519188 5.292208 47 H 4.008169 4.731927 5.658278 5.991895 5.437163 48 H 2.668167 3.178415 3.940009 4.283152 3.913534 31 32 33 34 35 31 C 0.000000 32 H 6.384107 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434889 4.950628 4.913449 0.000000 35 H 2.795589 7.125439 4.725418 3.519431 0.000000 36 H 7.804244 8.852262 8.521333 5.292202 5.201296 37 H 9.091261 8.502347 9.252710 5.687974 6.804469 38 H 11.009213 9.259674 10.901065 7.068887 8.938564 39 H 9.471194 7.452943 9.514843 5.040376 8.089242 40 H 7.146333 6.509057 7.576629 2.788379 5.628613 41 H 3.371775 5.127261 4.112893 3.184805 4.515873 42 H 3.388295 7.785650 4.639533 6.936892 6.027640 43 H 2.134419 7.874689 3.947424 6.557148 4.532975 44 H 2.797413 5.164551 2.698678 3.628770 2.582701 45 H 4.098319 4.601376 3.800504 2.523084 3.094043 46 H 4.289838 7.314887 6.172620 2.630094 3.062832 47 H 4.443123 8.542949 6.760341 3.901379 2.515371 48 H 3.113513 7.776556 5.645950 3.729989 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305765 0.000000 38 H 4.709729 2.464665 0.000000 39 H 6.293370 4.959749 4.301510 0.000000 40 H 4.752423 4.297733 4.959515 2.479670 0.000000 41 H 8.259626 8.869232 10.176415 7.457877 5.543185 42 H 11.070225 12.230480 13.939274 11.678509 9.571341 43 H 9.653183 11.093958 13.090574 11.585182 9.263852 44 H 5.957448 7.007561 8.972048 8.262116 6.071185 45 H 4.828129 5.471217 7.275435 6.601032 4.537819 46 H 5.804958 6.862508 8.439985 6.354630 4.009943 47 H 5.388660 6.970227 8.868794 7.527521 5.132560 48 H 6.710748 8.106140 9.919330 8.072186 5.681475 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962652 4.503879 0.000000 45 H 4.552239 7.168347 6.065375 1.778310 0.000000 46 H 3.524340 6.482495 6.128987 4.755615 4.375888 47 H 4.897006 6.912712 6.021869 4.917777 4.847734 48 H 3.518086 5.186001 4.624906 4.443380 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360637 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115907749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000008 0.000023 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2258 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 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 0.000000073 -0.000003338 -0.000001371 2 9 -0.000001034 -0.000001333 -0.000000231 3 9 0.000001204 0.000003280 0.000001079 4 8 0.000000604 0.000000926 0.000000418 5 7 -0.000002644 0.000000973 0.000001061 6 7 -0.000002079 0.000001600 0.000001691 7 7 -0.000003253 0.000002244 0.000002148 8 7 0.000000635 -0.000000940 -0.000000828 9 7 0.000001207 0.000001192 0.000000095 10 6 -0.000002646 0.000002492 0.000001677 11 6 -0.000002774 0.000001153 0.000001288 12 6 -0.000001193 -0.000000243 0.000000170 13 6 -0.000000375 -0.000000258 0.000000190 14 6 0.000001034 -0.000000811 -0.000000627 15 6 0.000001774 -0.000000903 -0.000001008 16 6 0.000000508 -0.000001854 -0.000000747 17 6 0.000000093 -0.000002951 -0.000001209 18 6 0.000000371 -0.000001657 -0.000000825 19 6 0.000001014 0.000000811 -0.000000084 20 6 0.000000520 -0.000001031 -0.000000730 21 6 0.000000148 -0.000001704 -0.000000656 22 6 0.000000116 -0.000001066 -0.000000652 23 6 0.000001118 -0.000000022 -0.000000126 24 6 0.000001250 0.000000864 -0.000000210 25 6 0.000001440 0.000000029 -0.000000344 26 6 0.000000143 0.000000486 -0.000000046 27 6 0.000000626 0.000001582 0.000000703 28 6 0.000000623 0.000002178 0.000000528 29 6 0.000000358 0.000001417 0.000000481 30 6 -0.000000384 0.000000167 0.000000380 31 6 -0.000000481 -0.000000242 -0.000000206 32 1 -0.000003058 0.000003156 0.000002387 33 1 -0.000002677 0.000001058 0.000001259 34 1 0.000000459 0.000000624 0.000000004 35 1 0.000000201 -0.000001809 -0.000000895 36 1 -0.000000097 -0.000003663 -0.000001572 37 1 -0.000000454 -0.000002611 -0.000000971 38 1 -0.000000149 -0.000001568 -0.000000628 39 1 0.000001976 0.000001651 0.000000107 40 1 0.000001692 0.000000603 -0.000000258 41 1 0.000000949 0.000002323 0.000000692 42 1 0.000000279 0.000001769 0.000000708 43 1 -0.000000819 -0.000000392 0.000000089 44 1 -0.000002089 -0.000000975 0.000000201 45 1 -0.000001663 -0.000000701 0.000000215 46 1 0.000002612 -0.000000142 -0.000000810 47 1 0.000002617 -0.000001720 -0.000001538 48 1 0.000002223 -0.000000642 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000086 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= 4.55D-11 DEPred=-4.85D-11 R=-9.37D-01 Trust test=-9.37D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00265 0.00289 0.00351 0.00689 Eigenvalues --- 0.00827 0.00990 0.01293 0.01401 0.01642 Eigenvalues --- 0.01730 0.01811 0.01910 0.02091 0.02101 Eigenvalues --- 0.02151 0.02159 0.02192 0.02198 0.02203 Eigenvalues --- 0.02209 0.02214 0.02228 0.02233 0.02241 Eigenvalues --- 0.02256 0.02268 0.02274 0.02294 0.02429 Eigenvalues --- 0.02490 0.02618 0.03092 0.03815 0.04538 Eigenvalues --- 0.04862 0.05111 0.05325 0.05469 0.05559 Eigenvalues --- 0.05664 0.05973 0.06674 0.06824 0.07241 Eigenvalues --- 0.07704 0.08439 0.08634 0.09493 0.12750 Eigenvalues --- 0.14850 0.15498 0.15921 0.15946 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16016 0.16050 0.16218 0.17091 0.17409 Eigenvalues --- 0.18906 0.19964 0.21184 0.21983 0.22038 Eigenvalues --- 0.22726 0.22935 0.23311 0.23627 0.24023 Eigenvalues --- 0.24583 0.24696 0.24817 0.24906 0.25010 Eigenvalues --- 0.25076 0.25198 0.25917 0.26226 0.26652 Eigenvalues --- 0.28277 0.29380 0.29713 0.30541 0.31310 Eigenvalues --- 0.33191 0.34162 0.34293 0.34559 0.34585 Eigenvalues --- 0.34711 0.34861 0.34984 0.35387 0.35449 Eigenvalues --- 0.35495 0.35515 0.35545 0.35588 0.35635 Eigenvalues --- 0.35715 0.35804 0.36096 0.36277 0.37497 Eigenvalues --- 0.38811 0.39390 0.40159 0.42367 0.42559 Eigenvalues --- 0.43096 0.43778 0.45831 0.46139 0.46487 Eigenvalues --- 0.46938 0.46988 0.47277 0.47409 0.47687 Eigenvalues --- 0.48050 0.49238 0.50354 0.51663 0.52505 Eigenvalues --- 0.52993 0.53622 0.54145 0.56359 0.60151 Eigenvalues --- 0.64988 0.68303 1.30603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.25842098D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58639 0.41361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -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 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.029269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.944619 6.662043 2 9 0 -2.015810 10.801269 2.890768 3 9 0 2.345753 9.537588 -0.061187 4 8 0 1.107314 8.410635 4.436699 5 7 0 1.135636 11.166847 5.059073 6 7 0 2.179997 10.896495 5.867473 7 7 0 2.709437 12.546119 4.417488 8 7 0 -0.482218 7.355780 6.490053 9 7 0 3.711446 4.228828 12.043205 10 6 0 3.096576 11.747765 5.447575 11 6 0 1.470224 12.146301 4.199444 12 6 0 -0.086481 10.391516 5.136534 13 6 0 -0.045266 9.172131 4.180292 14 6 0 -1.329629 8.305961 4.364289 15 6 0 -1.301509 7.077254 3.445360 16 6 0 -1.462135 7.859046 5.796978 17 6 0 -2.194846 7.254620 8.034000 18 6 0 -0.875710 7.013212 7.768939 19 6 0 2.937646 4.701823 11.323415 20 6 0 0.107757 6.425898 8.697055 21 6 0 -0.142589 6.375394 10.074521 22 6 0 0.779809 5.808020 10.939369 23 6 0 1.975769 5.288793 10.429597 24 6 0 2.242244 5.341720 9.057266 25 6 0 1.310301 5.908173 8.200318 26 6 0 0.058550 9.665424 2.742076 27 6 0 1.172727 9.356793 1.962740 28 6 0 1.261839 9.847926 0.669271 29 6 0 0.281023 10.645960 0.102858 30 6 0 -0.835392 10.960049 0.871436 31 6 0 -0.924255 10.467944 2.162703 32 1 0 4.075226 11.799018 5.903071 33 1 0 0.787054 12.529991 3.453958 34 1 0 0.981008 7.981519 5.302114 35 1 0 -2.195639 8.925341 4.117003 36 1 0 -2.751469 7.049431 8.936289 37 1 0 -1.056430 6.797216 10.478931 38 1 0 0.584980 5.772012 12.005135 39 1 0 3.171318 4.938367 8.670636 40 1 0 1.505918 5.946864 7.135013 41 1 0 1.964471 8.741316 2.369794 42 1 0 0.393646 11.009108 -0.911516 43 1 0 -1.635855 11.580339 0.485818 44 1 0 -0.933759 11.037839 4.901433 45 1 0 -0.172731 10.050780 6.169871 46 1 0 -0.412619 6.478399 3.654132 47 1 0 -2.188513 6.461713 3.609461 48 1 0 -1.281066 7.383850 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824971 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662371 4.225984 4.799452 0.000000 5 N 5.454540 3.842760 5.507806 2.825749 0.000000 6 N 5.983017 5.145351 6.084661 3.062231 1.348069 7 N 7.641312 5.263396 5.407592 4.435019 2.188806 8 N 2.555611 5.213267 7.461666 2.802783 4.380569 9 N 9.344182 12.639839 13.287752 9.062447 10.175903 10 C 7.256630 5.793929 5.982899 4.014408 2.081751 11 C 6.585818 3.959063 5.071973 3.760744 1.345452 12 C 4.073020 2.988925 5.801832 2.416362 1.449382 13 C 4.022401 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722943 3.832243 5.625979 2.926275 5.026780 16 C 1.734530 4.172444 7.185793 2.959169 4.270184 17 C 1.717148 6.250088 9.558296 5.018087 5.936987 18 C 2.539682 6.280585 8.835223 4.121771 5.351782 19 C 8.189204 11.526036 12.383220 8.033197 9.180728 20 C 3.984725 7.574060 9.560233 4.805094 6.063666 21 C 4.697108 8.643126 10.905223 6.122867 7.053127 22 C 6.072070 9.875626 11.720669 7.011817 7.963763 23 C 6.755770 10.156477 11.324562 6.812851 8.006239 24 C 6.293482 9.271645 10.038038 5.661797 7.151380 25 C 4.977496 7.949636 9.082801 4.524195 6.127935 26 C 5.240015 2.369647 3.620210 2.355026 2.963589 27 C 6.417387 3.621397 2.346265 2.649522 3.586774 28 C 7.575362 4.072701 1.343409 4.035245 4.585394 29 C 7.800294 3.615524 2.349150 4.945869 5.056259 30 C 6.866669 2.344419 3.607334 4.794238 4.632928 31 C 5.546907 1.353764 4.062536 3.678431 3.622234 32 H 8.060437 6.868056 6.608897 4.737076 3.123005 33 H 6.736557 3.340915 4.872398 4.247051 2.134494 34 H 4.172153 4.769329 5.748815 0.974185 3.198327 35 H 2.833384 2.248354 6.201319 3.358069 4.124226 36 H 2.453232 7.153027 10.636125 6.081890 6.862616 37 H 4.418212 8.633253 11.409583 6.617664 7.298883 38 H 6.771840 10.729828 12.762289 8.032209 8.812221 39 H 7.120620 9.730714 9.903490 5.851750 7.482069 40 H 4.918024 7.347206 8.086032 3.675588 5.629819 41 H 6.583252 4.511924 2.586329 2.261894 3.715156 42 H 8.832764 4.506222 2.588271 5.988722 6.018584 43 H 7.288747 2.556385 4.508353 5.760336 5.363469 44 H 4.097076 2.295555 6.134619 3.359190 2.079397 45 H 3.530493 3.835713 6.740342 2.707855 2.047267 46 H 4.207416 4.673345 5.547148 2.579951 5.133469 47 H 3.480988 4.402055 6.595016 3.917282 5.940508 48 H 4.618754 3.530190 4.882205 3.304289 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473439 6.435978 0.000000 9 N 9.216441 11.328412 7.629033 0.000000 10 C 1.319505 1.359532 5.760561 10.020719 0.000000 11 C 2.201843 1.320244 5.657562 11.368115 2.088464 12 C 2.434379 3.602291 3.347285 10.005253 3.473905 13 C 3.282043 4.362160 2.970700 10.018709 4.255710 14 C 4.613881 5.856263 2.477867 10.049935 5.710588 15 C 5.707374 6.851365 3.165275 10.352110 6.720543 16 C 4.743015 6.424458 1.301486 8.885931 6.002172 17 C 6.090677 8.070384 2.308051 7.753285 7.407907 18 C 5.294602 7.395848 1.381209 6.860331 6.601801 19 C 8.289469 10.453559 6.488478 1.157837 9.175841 20 C 5.682161 7.908258 2.466498 5.386131 6.914798 21 C 6.598031 8.843864 3.731610 4.830843 7.795075 22 C 7.319647 9.573942 4.876954 3.508105 8.414736 23 C 7.231943 9.452645 5.082730 2.596118 8.233776 24 C 6.405793 8.581910 4.250849 3.508976 7.402511 25 C 5.575114 7.767221 2.869442 4.832544 6.698448 26 C 3.972931 4.258240 4.435563 11.375905 4.570063 27 C 4.316504 4.308023 5.219144 11.591242 4.643492 28 C 5.381803 4.839929 6.567650 12.920573 5.459656 29 C 6.074509 5.303190 7.225240 13.982821 6.140629 30 C 5.835837 5.258889 6.684634 13.812729 6.084564 31 C 4.852356 4.754638 5.348544 12.571420 5.347468 32 H 2.099454 2.151859 6.391965 9.754043 1.080675 33 H 3.230116 2.150396 6.131996 12.297826 3.149647 34 H 3.202232 4.960404 1.985896 8.184149 4.322198 35 H 5.108403 6.104104 3.321250 10.944202 6.143618 36 H 6.966842 8.969651 3.350733 7.705712 8.273155 37 H 6.967359 9.163664 4.068520 5.637039 8.189624 38 H 8.153239 10.391065 5.836383 3.486782 9.220592 39 H 6.658808 8.728144 4.893583 3.488468 7.534030 40 H 5.153628 7.237649 2.520656 5.648571 6.247247 41 H 4.114000 4.384581 4.988239 10.816161 4.448947 42 H 7.011306 6.010288 8.300432 14.993491 6.949063 43 H 6.632540 5.939051 7.431596 14.704133 6.858788 44 H 3.263233 3.972655 4.035488 10.906212 4.128664 45 H 2.518334 4.195766 2.731542 9.136629 3.753643 46 H 5.580333 6.866380 2.969359 9.614834 6.580055 47 H 6.621917 7.852568 3.465344 10.532015 7.697609 48 H 6.029978 6.830434 4.170209 11.310408 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755477 2.547806 1.560030 0.000000 15 C 5.826353 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956690 2.519005 1.506616 2.483366 17 C 7.215615 4.762418 4.811300 3.914167 4.678154 18 C 6.677822 4.354926 4.269538 3.669998 4.344967 19 C 10.407908 8.932830 8.938995 8.923502 9.256179 20 C 7.403231 5.333026 5.288324 4.936961 5.476367 21 C 8.391726 6.365226 6.524810 6.143525 6.766200 22 C 9.277772 7.445253 7.594940 7.343100 7.880546 23 C 9.278782 7.635914 7.630119 7.537700 7.919514 24 C 8.396236 6.804083 6.609813 6.600685 6.860302 25 C 7.412611 5.606972 5.352718 5.237722 5.549587 26 C 3.204918 2.506327 1.524001 2.531157 3.007157 27 C 3.587855 3.567804 2.536758 3.624013 3.676453 28 C 4.217591 4.697860 3.806900 4.769331 4.685515 29 C 4.521863 5.053484 4.347885 5.121483 5.139300 30 C 4.218850 4.367511 3.843107 4.414575 4.681714 31 C 3.563528 3.090530 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181405 6.616778 7.566021 33 H 1.081521 2.857831 3.534903 4.811598 5.839051 34 H 4.335969 2.641030 1.931135 2.514721 3.078167 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138702 5.719251 5.869318 4.950119 5.679212 37 H 8.627204 6.511605 6.807021 6.303951 7.043408 38 H 10.116522 8.304719 8.554893 8.274609 8.861842 39 H 8.650988 7.269111 6.959480 7.081231 7.203091 40 H 6.859436 5.126850 4.641002 4.613304 4.772102 41 H 3.896899 3.818954 2.739077 3.875388 3.820022 42 H 5.345478 6.098430 5.430804 6.173394 6.108633 43 H 4.874327 5.044107 4.688132 5.085063 5.398931 44 H 2.738724 1.091277 2.188682 2.812187 4.235756 45 H 3.312566 1.091479 2.178692 2.764586 4.187954 46 H 5.997298 4.197186 2.769113 2.164535 1.091942 47 H 6.785940 4.711034 3.502245 2.169954 1.092060 48 H 5.787809 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024652 2.501996 3.721348 1.400941 22 C 5.973039 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539750 4.939031 3.765012 2.455297 2.420997 25 C 4.155520 3.758541 2.487136 3.722536 1.400320 26 C 3.861077 6.236524 5.759898 10.323077 6.779287 27 C 4.887446 7.253956 6.587899 10.602166 7.421274 28 C 6.137513 8.538919 7.937884 11.949958 8.802698 29 C 6.574839 8.974081 8.561758 12.972715 9.575969 30 C 5.854058 8.178058 7.946992 12.753238 9.093314 31 C 4.505954 6.812634 6.585394 11.492653 7.752480 32 H 6.796838 8.031576 7.134226 9.002466 7.239999 33 H 5.689141 7.595923 7.198520 11.306353 8.075361 34 H 2.495765 4.251780 3.235776 7.130281 3.835121 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817962 2.735488 2.724586 4.588733 2.160623 38 H 6.862040 5.069070 4.649683 2.673029 3.405686 39 H 6.185237 5.879290 4.636429 2.673536 3.405708 40 H 3.775727 4.026668 2.685352 4.598118 2.150419 41 H 4.926015 7.182855 6.340642 9.870760 6.988761 42 H 7.640072 10.040852 9.639956 13.998118 10.649515 43 H 6.487421 8.717762 8.630198 13.626607 9.850526 44 H 3.344534 5.071100 4.942022 9.817064 6.063127 45 H 2.570080 3.922045 3.504000 8.052627 4.427765 46 H 2.756712 4.791878 4.175179 8.555607 5.069973 47 H 2.695440 4.495030 4.396460 9.427610 5.581913 48 H 3.437630 5.711878 5.399777 10.230771 6.521891 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039248 9.088201 9.051442 7.958930 6.743606 27 C 8.741841 9.660644 9.427681 8.221738 7.128764 28 C 10.123716 11.046633 10.796266 9.572124 8.499451 29 C 10.855931 11.877897 11.756400 10.590693 9.437950 30 C 10.305134 11.424340 11.464039 10.394483 9.156306 31 C 8.941858 10.082092 10.177194 9.156412 7.889077 32 H 8.037827 8.492122 8.202450 7.416567 6.901030 33 H 9.087087 10.060632 10.124600 9.229619 8.163957 34 H 5.159261 6.045099 5.876343 4.760297 3.578657 35 H 6.797740 8.069428 8.394878 7.546082 6.169958 36 H 2.925090 4.245392 5.260855 5.279022 4.282767 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134838 8.768151 7.507110 6.515339 42 H 11.935319 12.947737 12.800232 11.615215 10.482619 43 H 11.012017 12.183260 12.308782 11.288479 10.018324 44 H 7.008936 8.169699 8.489846 7.733286 6.498609 45 H 5.362430 6.454181 6.740759 6.028632 4.845956 46 H 6.426890 7.412555 7.281929 6.126516 4.895040 47 H 6.781612 7.935100 8.076586 7.110878 5.798627 48 H 7.826547 8.927464 8.917182 7.806465 6.524518 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254164 7.026236 7.080635 33 H 3.040270 3.527273 3.895301 3.877566 3.430229 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742173 4.021553 4.969122 5.020732 4.064973 36 H 7.287517 8.327882 9.606341 10.008024 9.165486 37 H 8.326387 9.167665 10.531412 11.147399 10.472917 38 H 10.061811 10.679223 12.065364 12.865145 12.364968 39 H 8.196476 8.277241 9.579756 10.692860 10.636817 40 H 5.934682 6.204115 7.555374 8.545939 8.357400 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914035 4.965440 4.031947 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348280 3.695847 4.802804 5.519172 5.292194 47 H 4.008168 4.731925 5.658276 5.991894 5.437163 48 H 2.668166 3.178417 3.940009 4.283148 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384115 0.000000 33 H 2.974552 4.164678 0.000000 34 H 4.434889 4.950620 4.913440 0.000000 35 H 2.795591 7.125434 4.725419 3.519428 0.000000 36 H 7.804256 8.852274 8.521363 5.292202 5.201298 37 H 9.091279 8.502377 9.252750 5.687984 6.804472 38 H 11.009225 9.259687 10.901089 7.068893 8.938566 39 H 9.471173 7.452852 9.514788 5.040354 8.089238 40 H 7.146311 6.508973 7.576575 2.788345 5.628609 41 H 3.371775 5.127267 4.112879 3.184806 4.515874 42 H 3.388295 7.785665 4.639527 6.936893 6.027643 43 H 2.134419 7.874700 3.947428 6.557148 4.532976 44 H 2.797412 5.164553 2.698685 3.628770 2.582696 45 H 4.098318 4.601376 3.800508 2.523085 3.094033 46 H 4.289825 7.314881 6.172605 2.630097 3.062831 47 H 4.443123 8.542945 6.760339 3.901378 2.515375 48 H 3.113506 7.776562 5.645945 3.729999 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305756 0.000000 38 H 4.709725 2.464664 0.000000 39 H 6.293375 4.959749 4.301510 0.000000 40 H 4.752430 4.297734 4.959515 2.479670 0.000000 41 H 8.259625 8.869243 10.176421 7.457849 5.543153 42 H 11.070232 12.230496 13.939284 11.678484 9.571316 43 H 9.653196 11.093976 13.090586 11.585161 9.263832 44 H 5.957477 7.007597 8.972073 8.262089 6.071156 45 H 4.828152 5.471252 7.275457 6.601004 4.537784 46 H 5.804953 6.862508 8.439990 6.354653 4.009969 47 H 5.388639 6.970208 8.868782 7.527541 5.132583 48 H 6.710738 8.106138 9.919332 8.072205 5.681494 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524327 6.482479 6.128974 4.755612 4.375889 47 H 4.897003 6.912711 6.021869 4.917777 4.847730 48 H 3.518093 5.185996 4.624896 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116649384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3102 1638. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000115 -0.000003219 -0.000001416 2 9 -0.000001003 -0.000001391 -0.000000317 3 9 0.000001262 0.000003269 0.000001037 4 8 0.000000502 0.000000985 0.000000237 5 7 -0.000002127 0.000000926 0.000000931 6 7 -0.000002198 0.000001468 0.000001388 7 7 -0.000003283 0.000002417 0.000001948 8 7 0.000000702 -0.000001035 -0.000000675 9 7 0.000001240 0.000001191 0.000000154 10 6 -0.000002859 0.000002384 0.000002027 11 6 -0.000002679 0.000001347 0.000001380 12 6 -0.000001614 -0.000000302 0.000000359 13 6 -0.000000029 0.000000049 -0.000000043 14 6 0.000000598 -0.000001210 -0.000000693 15 6 0.000002064 -0.000000914 -0.000001057 16 6 0.000000318 -0.000001627 -0.000000950 17 6 0.000000156 -0.000002925 -0.000001394 18 6 0.000000341 -0.000001725 -0.000000661 19 6 0.000001117 0.000000709 -0.000000015 20 6 0.000000629 -0.000001072 -0.000000693 21 6 0.000000128 -0.000001683 -0.000000758 22 6 0.000000259 -0.000001084 -0.000000569 23 6 0.000000898 0.000000127 -0.000000292 24 6 0.000001430 0.000000698 -0.000000094 25 6 0.000001235 0.000000130 -0.000000301 26 6 0.000000051 0.000000513 0.000000167 27 6 0.000000553 0.000001711 0.000000600 28 6 0.000000719 0.000002078 0.000000769 29 6 0.000000198 0.000001413 0.000000524 30 6 -0.000000420 0.000000216 0.000000243 31 6 -0.000000382 -0.000000256 0.000000098 32 1 -0.000003048 0.000003191 0.000002342 33 1 -0.000002721 0.000000906 0.000001306 34 1 0.000000545 0.000000598 0.000000130 35 1 0.000000168 -0.000001869 -0.000000856 36 1 -0.000000039 -0.000003650 -0.000001608 37 1 -0.000000420 -0.000002585 -0.000001005 38 1 -0.000000104 -0.000001549 -0.000000651 39 1 0.000001915 0.000001634 0.000000128 40 1 0.000001636 0.000000578 -0.000000258 41 1 0.000001009 0.000002279 0.000000677 42 1 0.000000273 0.000001782 0.000000676 43 1 -0.000000770 -0.000000395 0.000000048 44 1 -0.000001985 -0.000000977 0.000000205 45 1 -0.000001604 -0.000000639 0.000000220 46 1 0.000002499 -0.000000167 -0.000000841 47 1 0.000002538 -0.000001727 -0.000001534 48 1 0.000002189 -0.000000599 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= -1.36D-12 DEPred=-3.03D-11 R= 4.50D-02 Trust test= 4.50D-02 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00282 0.00344 0.00379 0.00692 Eigenvalues --- 0.00824 0.00996 0.01309 0.01328 0.01646 Eigenvalues --- 0.01730 0.01810 0.01915 0.02097 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02197 0.02203 Eigenvalues --- 0.02210 0.02213 0.02225 0.02233 0.02242 Eigenvalues --- 0.02256 0.02268 0.02273 0.02296 0.02436 Eigenvalues --- 0.02490 0.02620 0.03094 0.03777 0.04538 Eigenvalues --- 0.04849 0.05128 0.05276 0.05448 0.05567 Eigenvalues --- 0.05664 0.05949 0.06687 0.06853 0.07205 Eigenvalues --- 0.07693 0.08469 0.08617 0.09474 0.12697 Eigenvalues --- 0.15114 0.15550 0.15895 0.15949 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16020 0.16033 0.16199 0.17208 0.17414 Eigenvalues --- 0.18968 0.19548 0.21253 0.22031 0.22043 Eigenvalues --- 0.22898 0.22929 0.23272 0.23607 0.24050 Eigenvalues --- 0.24587 0.24721 0.24870 0.24926 0.25006 Eigenvalues --- 0.25124 0.25219 0.25937 0.26177 0.26795 Eigenvalues --- 0.28112 0.29408 0.29704 0.30577 0.31339 Eigenvalues --- 0.33183 0.34168 0.34418 0.34573 0.34580 Eigenvalues --- 0.34696 0.34866 0.34958 0.35385 0.35442 Eigenvalues --- 0.35494 0.35512 0.35543 0.35583 0.35637 Eigenvalues --- 0.35724 0.35797 0.36098 0.36306 0.37495 Eigenvalues --- 0.38838 0.39328 0.40206 0.42411 0.42565 Eigenvalues --- 0.43129 0.43791 0.45834 0.46064 0.46523 Eigenvalues --- 0.46868 0.46963 0.47145 0.47395 0.47680 Eigenvalues --- 0.48052 0.49286 0.50308 0.51533 0.52550 Eigenvalues --- 0.53073 0.53623 0.54163 0.56304 0.60141 Eigenvalues --- 0.64937 0.68204 1.30551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.74338223D-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= 1.44922338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 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0.00000 -1.04041 D48 -0.02231 0.00000 0.00000 -0.00000 -0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 D51 -1.06239 0.00000 0.00000 -0.00000 -0.00000 -1.06239 D52 -2.12405 -0.00000 0.00000 -0.00000 -0.00000 -2.12405 D53 1.04993 -0.00000 0.00000 -0.00000 -0.00000 1.04993 D54 1.01263 0.00000 0.00000 0.00000 0.00000 1.01263 D55 3.10676 0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12023 -0.00000 0.00000 0.00000 0.00000 -1.12023 D58 0.97390 -0.00000 0.00000 0.00000 0.00000 0.97391 D59 3.06779 -0.00000 0.00000 0.00000 0.00000 3.06779 D60 3.09433 -0.00000 0.00000 0.00000 0.00000 3.09433 D61 -1.09473 -0.00000 0.00000 0.00000 0.00000 -1.09473 D62 0.99916 -0.00000 0.00000 0.00000 0.00000 0.99916 D63 2.35135 -0.00000 0.00000 -0.00002 -0.00002 2.35133 D64 -0.81234 -0.00000 0.00000 -0.00002 -0.00002 -0.81235 D65 -1.79286 -0.00000 0.00000 -0.00002 -0.00002 -1.79288 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0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.883758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963101 7.944651 6.662054 2 9 0 -2.015812 10.801259 2.890763 3 9 0 2.345760 9.537592 -0.061184 4 8 0 1.107320 8.410642 4.436703 5 7 0 1.135629 11.166858 5.059067 6 7 0 2.179992 10.896515 5.867467 7 7 0 2.709418 12.546142 4.417479 8 7 0 -0.482216 7.355775 6.490054 9 7 0 3.711433 4.228790 12.043199 10 6 0 3.096564 11.747792 5.447568 11 6 0 1.470209 12.146313 4.199436 12 6 0 -0.086484 10.391519 5.136532 13 6 0 -0.045263 9.172133 4.180292 14 6 0 -1.329623 8.305958 4.364289 15 6 0 -1.301495 7.077247 3.445367 16 6 0 -1.462130 7.859050 5.796981 17 6 0 -2.194837 7.254649 8.034011 18 6 0 -0.875706 7.013220 7.768944 19 6 0 2.937636 4.701793 11.323411 20 6 0 0.107758 6.425896 8.697057 21 6 0 -0.142585 6.375396 10.074524 22 6 0 0.779810 5.808014 10.939370 23 6 0 1.975763 5.288773 10.429594 24 6 0 2.242234 5.341695 9.057263 25 6 0 1.310294 5.908157 8.200317 26 6 0 0.058553 9.665423 2.742076 27 6 0 1.172732 9.356796 1.962742 28 6 0 1.261844 9.847926 0.669272 29 6 0 0.281025 10.645955 0.102856 30 6 0 -0.835392 10.960040 0.871432 31 6 0 -0.924255 10.467937 2.162700 32 1 0 4.075213 11.799055 5.903064 33 1 0 0.787036 12.529995 3.453950 34 1 0 0.981013 7.981523 5.302116 35 1 0 -2.195635 8.925334 4.116999 36 1 0 -2.751458 7.049474 8.936304 37 1 0 -1.056420 6.797228 10.478937 38 1 0 0.584984 5.772009 12.005136 39 1 0 3.171302 4.938331 8.670630 40 1 0 1.505909 5.946845 7.135011 41 1 0 1.964478 8.741323 2.369799 42 1 0 0.393648 11.009101 -0.911518 43 1 0 -1.635858 11.580326 0.485811 44 1 0 -0.933766 11.037837 4.901432 45 1 0 -0.172728 10.050785 6.169871 46 1 0 -0.412605 6.478395 3.654144 47 1 0 -2.188499 6.461705 3.609466 48 1 0 -1.281050 7.383839 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824956 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662366 4.225984 4.799452 0.000000 5 N 5.454518 3.842758 5.507803 2.825751 0.000000 6 N 5.982999 5.145349 6.084657 3.062234 1.348069 7 N 7.641289 5.263390 5.407591 4.435025 2.188806 8 N 2.555611 5.213269 7.461668 2.802788 4.380582 9 N 9.344182 12.639848 13.287758 9.062453 10.175935 10 C 7.256611 5.793925 5.982896 4.014414 2.081751 11 C 6.585794 3.959058 5.071972 3.760748 1.345452 12 C 4.072997 2.988925 5.801832 2.416362 1.449382 13 C 4.022391 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440265 3.839913 15 C 3.722956 3.832245 5.625981 2.926274 5.026781 16 C 1.734530 4.172441 7.185793 2.959169 4.270183 17 C 1.717148 6.250079 9.558296 5.018085 5.936974 18 C 2.539682 6.280584 8.835225 4.121772 5.351785 19 C 8.189205 11.526044 12.383225 8.033204 9.180757 20 C 3.984725 7.574062 9.560235 4.805097 6.063680 21 C 4.697108 8.643128 10.905224 6.122868 7.053137 22 C 6.072070 9.875630 11.720671 7.011819 7.963779 23 C 6.755770 10.156484 11.324566 6.812856 8.006265 24 C 6.293482 9.271652 10.038045 5.661805 7.151410 25 C 4.977496 7.949641 9.082807 4.524203 6.127960 26 C 5.240008 2.369646 3.620210 2.355026 2.963587 27 C 6.417383 3.621397 2.346265 2.649522 3.586772 28 C 7.575358 4.072701 1.343409 4.035245 4.585391 29 C 7.800287 3.615523 2.349150 4.945869 5.056256 30 C 6.866660 2.344419 3.607334 4.794238 4.632924 31 C 5.546896 1.353764 4.062536 3.678430 3.622231 32 H 8.060419 6.868053 6.608893 4.737082 3.123005 33 H 6.736530 3.340908 4.872398 4.247053 2.134493 34 H 4.172149 4.769329 5.748815 0.974185 3.198334 35 H 2.833381 2.248352 6.201317 3.358069 4.124226 36 H 2.453232 7.153015 10.636124 6.081887 6.862598 37 H 4.418213 8.633254 11.409582 6.617663 7.298885 38 H 6.771840 10.729833 12.762289 8.032210 8.812235 39 H 7.120621 9.730722 9.903499 5.851760 7.482105 40 H 4.918024 7.347210 8.086040 3.675600 5.629848 41 H 6.583250 4.511924 2.586328 2.261894 3.715155 42 H 8.832758 4.506222 2.588272 5.988722 6.018581 43 H 7.288737 2.556385 4.508353 5.760336 5.363466 44 H 4.097046 2.295557 6.134622 3.359190 2.079397 45 H 3.530470 3.835716 6.740341 2.707852 2.047267 46 H 4.207429 4.673348 5.547155 2.579951 5.133471 47 H 3.481011 4.402055 6.595018 3.917282 5.940508 48 H 4.618767 3.530194 4.882205 3.304286 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473456 6.435993 0.000000 9 N 9.216481 11.328458 7.629033 0.000000 10 C 1.319504 1.359532 5.760578 10.020768 0.000000 11 C 2.201843 1.320244 5.657574 11.368151 2.088464 12 C 2.434379 3.602291 3.347293 10.005271 3.473905 13 C 3.282044 4.362162 2.970704 10.018717 4.255712 14 C 4.613884 5.856264 2.477866 10.049934 5.710591 15 C 5.707376 6.851368 3.165267 10.352095 6.720546 16 C 4.743018 6.424458 1.301486 8.885931 6.002174 17 C 6.090667 8.070372 2.308051 7.753285 7.407897 18 C 5.294609 7.395853 1.381209 6.860331 6.601810 19 C 8.289507 10.453601 6.488478 1.157837 9.175886 20 C 5.682180 7.908276 2.466498 5.386131 6.914819 21 C 6.598046 8.843877 3.731611 4.830843 7.795091 22 C 7.319669 9.573965 4.876955 3.508105 8.414761 23 C 7.231977 9.452681 5.082730 2.596118 8.233815 24 C 6.405833 8.581952 4.250848 3.508976 7.402558 25 C 5.575148 7.767254 2.869441 4.832544 6.698487 26 C 3.972929 4.258239 4.435566 11.375913 4.570062 27 C 4.316502 4.308023 5.219146 11.591249 4.643491 28 C 5.381799 4.839927 6.567653 12.920580 5.459652 29 C 6.074504 5.303186 7.225242 13.982828 6.140624 30 C 5.835833 5.258883 6.684637 13.812737 6.084559 31 C 4.852353 4.754633 5.348546 12.571428 5.347464 32 H 2.099454 2.151859 6.391984 9.754102 1.080675 33 H 3.230116 2.150396 6.132005 12.297858 3.149647 34 H 3.202242 4.960415 1.985900 8.184155 4.322210 35 H 5.108406 6.104103 3.321251 10.944204 6.143619 36 H 6.966827 8.969632 3.350733 7.705712 8.273139 37 H 6.967364 9.163668 4.068522 5.637039 8.189629 38 H 8.153257 10.391084 5.836383 3.486782 9.220614 39 H 6.658857 8.728196 4.893582 3.488468 7.534087 40 H 5.153668 7.237688 2.520654 5.648571 6.247291 41 H 4.113999 4.384584 4.988242 10.816167 4.448948 42 H 7.011301 6.010283 8.300433 14.993499 6.949058 43 H 6.632536 5.939043 7.431598 14.704142 6.858783 44 H 3.263232 3.972655 4.035492 10.906228 4.128664 45 H 2.518333 4.195766 2.731552 9.136646 3.753642 46 H 5.580336 6.866386 2.969347 9.614814 6.580060 47 H 6.621920 7.852569 3.465335 10.531996 7.697612 48 H 6.029978 6.830434 4.170201 11.310393 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826354 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956687 2.519004 1.506616 2.483367 17 C 7.215600 4.762403 4.811295 3.914166 4.678160 18 C 6.677824 4.354925 4.269539 3.669998 4.344964 19 C 10.407941 8.932847 8.939003 8.923501 9.256165 20 C 7.403245 5.333033 5.288327 4.936960 5.476359 21 C 8.391736 6.365230 6.524812 6.143525 6.766195 22 C 9.277790 7.445261 7.594944 7.343100 7.880537 23 C 9.278810 7.635928 7.630125 7.537699 7.919501 24 C 8.396269 6.804100 6.609821 6.600683 6.860287 25 C 7.412638 5.606987 5.352725 5.237720 5.549573 26 C 3.204916 2.506327 1.524001 2.531157 3.007159 27 C 3.587854 3.567803 2.536758 3.624013 3.676455 28 C 4.217589 4.697860 3.806900 4.769331 4.685518 29 C 4.521859 5.053484 4.347885 5.121483 5.139302 30 C 4.218845 4.367511 3.843107 4.414574 4.681717 31 C 3.563523 3.090530 2.553902 3.112149 3.644767 32 H 3.131930 4.459647 5.181407 6.616782 7.566025 33 H 1.081521 2.857831 3.534902 4.811595 5.839050 34 H 4.335977 2.641032 1.931135 2.514720 3.078161 35 H 4.880565 2.763633 2.165413 1.093049 2.160093 36 H 8.138682 5.719232 5.869311 4.950119 5.679221 37 H 8.627206 6.511604 6.807021 6.303952 7.043407 38 H 10.116537 8.304726 8.554896 8.274609 8.861834 39 H 8.651028 7.269132 6.959490 7.081229 7.203072 40 H 6.859466 5.126867 4.641011 4.613302 4.772085 41 H 3.896900 3.818954 2.739077 3.875389 3.820024 42 H 5.345474 6.098430 5.430804 6.173394 6.108636 43 H 4.874321 5.044108 4.688131 5.085062 5.398934 44 H 2.738725 1.091277 2.188682 2.812185 4.235755 45 H 3.312566 1.091479 2.178692 2.764588 4.187955 46 H 5.997302 4.197186 2.769115 2.164536 1.091942 47 H 6.785940 4.711034 3.502246 2.169953 1.092060 48 H 5.787808 4.239954 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758542 2.487136 3.722536 1.400320 26 C 3.861076 6.236519 5.759898 10.323084 6.779289 27 C 4.887446 7.253953 6.587900 10.602172 7.421277 28 C 6.137513 8.538917 7.937885 11.949964 8.802701 29 C 6.574838 8.974077 8.561758 12.972721 9.575971 30 C 5.854056 8.178052 7.946992 12.753245 9.093316 31 C 4.505952 6.812627 6.585393 11.492660 7.752482 32 H 6.796842 8.031568 7.134236 9.002520 7.240023 33 H 5.689136 7.595906 7.198520 11.306381 8.075371 34 H 2.495764 4.251778 3.235778 7.130287 3.835124 35 H 2.120691 4.258423 4.328405 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735487 2.724586 4.588733 2.160623 38 H 6.862041 5.069070 4.649683 2.673029 3.405686 39 H 6.185237 5.879291 4.636430 2.673536 3.405708 40 H 3.775726 4.026669 2.685352 4.598118 2.150419 41 H 4.926016 7.182854 6.340643 9.870765 6.988764 42 H 7.640072 10.040849 9.639956 13.998125 10.649518 43 H 6.487419 8.717755 8.630197 13.626615 9.850528 44 H 3.344527 5.071080 4.942017 9.817078 6.063129 45 H 2.570078 3.922029 3.503999 8.052643 4.427772 46 H 2.756712 4.791883 4.175174 8.555588 5.069961 47 H 2.695442 4.495041 4.396459 9.427592 5.581905 48 H 3.437630 5.711884 5.399774 10.230756 6.521883 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039249 9.088204 9.051448 7.958937 6.743612 27 C 8.741842 9.660646 9.427686 8.221745 7.128770 28 C 10.123717 11.046636 10.796270 9.572130 8.499456 29 C 10.855933 11.877900 11.756405 10.590700 9.437955 30 C 10.305136 11.424343 11.464045 10.394489 9.156311 31 C 8.941860 10.082096 10.177200 9.156419 7.889082 32 H 8.037846 8.492151 8.202496 7.416622 6.901074 33 H 9.087094 10.060646 10.124623 9.229647 8.163978 34 H 5.159263 6.045102 5.876348 4.760304 3.578664 35 H 6.797742 8.069430 8.394879 7.546082 6.169958 36 H 2.925089 4.245391 5.260855 5.279024 4.282769 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330673 9.134840 8.768155 7.507117 6.515346 42 H 11.935321 12.947740 12.800238 11.615221 10.482624 43 H 11.012019 12.183264 12.308788 11.288485 10.018328 44 H 7.008937 8.169705 8.489857 7.733300 6.498619 45 H 5.362435 6.454189 6.740773 6.028648 4.845970 46 H 6.426880 7.412542 7.281911 6.126496 4.895022 47 H 6.781606 7.935090 8.076571 7.110858 5.798610 48 H 7.826541 8.927456 8.917169 7.806449 6.524504 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538753 5.469475 6.254160 7.026231 7.080629 33 H 3.040267 3.527273 3.895300 3.877562 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742172 4.021552 4.969120 5.020730 4.064971 36 H 7.287511 8.327879 9.606338 10.008018 9.165478 37 H 8.326387 9.167665 10.531411 11.147399 10.472917 38 H 10.061814 10.679224 12.065366 12.865148 12.364971 39 H 8.196485 8.277250 9.579764 10.692868 10.636826 40 H 5.934690 6.204123 7.555381 8.545945 8.357406 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744274 3.987372 4.914038 4.965443 4.031951 45 H 3.457134 4.471221 5.688210 6.113002 5.416578 46 H 3.348284 3.695853 4.802810 5.519178 5.292200 47 H 4.008169 4.731926 5.658277 5.991896 5.437163 48 H 2.668168 3.178417 3.940010 4.283150 3.913530 31 32 33 34 35 31 C 0.000000 32 H 6.384111 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950633 4.913446 0.000000 35 H 2.795589 7.125436 4.725414 3.519428 0.000000 36 H 7.804247 8.852260 8.521341 5.292199 5.201297 37 H 9.091280 8.502384 9.252750 5.687984 6.804476 38 H 11.009228 9.259713 10.901101 7.068895 8.938569 39 H 9.471182 7.452919 9.514822 5.040364 8.089237 40 H 7.146317 6.509023 7.576599 2.788357 5.628607 41 H 3.371775 5.127269 4.112881 3.184805 4.515873 42 H 3.388295 7.785659 4.639524 6.936892 6.027641 43 H 2.134419 7.874694 3.947421 6.557148 4.532974 44 H 2.797415 5.164552 2.698685 3.628772 2.582696 45 H 4.098320 4.601374 3.800508 2.523086 3.094038 46 H 4.289830 7.314887 6.172607 2.630090 3.062831 47 H 4.443123 8.542950 6.760336 3.901373 2.515374 48 H 3.113510 7.776563 5.645943 3.729991 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305753 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293377 4.959749 4.301510 0.000000 40 H 4.752432 4.297734 4.959515 2.479670 0.000000 41 H 8.259624 8.869242 10.176422 7.457858 5.543162 42 H 11.070227 12.230496 13.939287 11.678492 9.571321 43 H 9.653186 11.093977 13.090590 11.585169 9.263836 44 H 5.957451 7.007593 8.972077 8.262106 6.071168 45 H 4.828132 5.471251 7.275464 6.601024 4.537801 46 H 5.804960 6.862503 8.439978 6.354630 4.009947 47 H 5.388654 6.970208 8.868775 7.527517 5.132562 48 H 6.710745 8.106136 9.919325 8.072186 5.681477 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962654 4.503880 0.000000 45 H 4.552240 7.168348 6.065375 1.778310 0.000000 46 H 3.524332 6.482485 6.128979 4.755612 4.375887 47 H 4.897005 6.912712 6.021870 4.917775 4.847731 48 H 3.518091 5.185999 4.624900 4.443378 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360636 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114349585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000022 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2331 2294. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3292 1972. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000003343 -0.000001483 2 9 -0.000001014 -0.000001335 -0.000000253 3 9 0.000001243 0.000003248 0.000001050 4 8 0.000000492 0.000000906 0.000000313 5 7 -0.000002306 0.000000745 0.000001056 6 7 -0.000002275 0.000001591 0.000001373 7 7 -0.000002972 0.000002255 0.000001965 8 7 0.000000553 -0.000000810 -0.000000606 9 7 0.000001266 0.000001236 0.000000151 10 6 -0.000002798 0.000002514 0.000001887 11 6 -0.000002790 0.000001352 0.000001575 12 6 -0.000001435 -0.000000291 0.000000311 13 6 -0.000000187 -0.000000025 0.000000089 14 6 0.000000698 -0.000001045 -0.000000698 15 6 0.000002028 -0.000000879 -0.000000985 16 6 0.000000751 -0.000001811 -0.000000711 17 6 0.000000082 -0.000003008 -0.000001273 18 6 0.000000532 -0.000001649 -0.000001108 19 6 0.000000935 0.000000776 -0.000000161 20 6 0.000000568 -0.000001090 -0.000000664 21 6 0.000000083 -0.000001707 -0.000000734 22 6 0.000000377 -0.000001174 -0.000000588 23 6 0.000001027 0.000000063 -0.000000145 24 6 0.000001397 0.000000767 -0.000000015 25 6 0.000001277 0.000000121 -0.000000363 26 6 0.000000053 0.000000460 0.000000218 27 6 0.000000667 0.000001640 0.000000536 28 6 0.000000604 0.000002172 0.000000671 29 6 0.000000255 0.000001389 0.000000555 30 6 -0.000000329 0.000000209 0.000000213 31 6 -0.000000482 -0.000000204 -0.000000041 32 1 -0.000003066 0.000003163 0.000002322 33 1 -0.000002782 0.000000987 0.000001211 34 1 0.000000526 0.000000626 0.000000058 35 1 0.000000160 -0.000001851 -0.000000891 36 1 -0.000000080 -0.000003691 -0.000001568 37 1 -0.000000458 -0.000002612 -0.000001013 38 1 -0.000000132 -0.000001569 -0.000000666 39 1 0.000001929 0.000001691 0.000000128 40 1 0.000001631 0.000000616 -0.000000227 41 1 0.000000995 0.000002264 0.000000685 42 1 0.000000272 0.000001772 0.000000719 43 1 -0.000000767 -0.000000384 0.000000079 44 1 -0.000002030 -0.000000946 0.000000158 45 1 -0.000001641 -0.000000648 0.000000197 46 1 0.000002521 -0.000000164 -0.000000838 47 1 0.000002537 -0.000001735 -0.000001533 48 1 0.000002194 -0.000000594 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000102 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= 9.55D-12 DEPred=-2.88D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00234 0.00293 0.00355 0.00687 Eigenvalues --- 0.00819 0.00999 0.01289 0.01484 0.01646 Eigenvalues --- 0.01749 0.01826 0.01919 0.02084 0.02101 Eigenvalues --- 0.02151 0.02160 0.02192 0.02201 0.02205 Eigenvalues --- 0.02207 0.02213 0.02229 0.02234 0.02242 Eigenvalues --- 0.02266 0.02270 0.02274 0.02291 0.02434 Eigenvalues --- 0.02490 0.02630 0.03092 0.03812 0.04551 Eigenvalues --- 0.04847 0.05090 0.05358 0.05478 0.05563 Eigenvalues --- 0.05665 0.06002 0.06649 0.06832 0.07338 Eigenvalues --- 0.07761 0.08430 0.08680 0.09502 0.12731 Eigenvalues --- 0.14480 0.15503 0.15922 0.15949 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16018 0.16051 0.16216 0.17026 0.17409 Eigenvalues --- 0.18875 0.20073 0.21360 0.21943 0.22041 Eigenvalues --- 0.22607 0.22942 0.23348 0.23665 0.24078 Eigenvalues --- 0.24607 0.24707 0.24840 0.24911 0.25011 Eigenvalues --- 0.25094 0.25243 0.25918 0.26289 0.26731 Eigenvalues --- 0.28321 0.29386 0.29748 0.30539 0.31314 Eigenvalues --- 0.33218 0.34203 0.34293 0.34555 0.34596 Eigenvalues --- 0.34716 0.34882 0.34999 0.35402 0.35449 Eigenvalues --- 0.35496 0.35511 0.35547 0.35596 0.35653 Eigenvalues --- 0.35712 0.35813 0.36102 0.36297 0.37542 Eigenvalues --- 0.38972 0.39431 0.40136 0.42324 0.42563 Eigenvalues --- 0.43095 0.43830 0.45830 0.46117 0.46465 Eigenvalues --- 0.46938 0.47029 0.47255 0.47574 0.47689 Eigenvalues --- 0.48044 0.49474 0.50342 0.51772 0.52389 Eigenvalues --- 0.53030 0.53632 0.54216 0.56358 0.60130 Eigenvalues --- 0.64993 0.68371 1.30668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.49497452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05526 0.94474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A5 2.25655 0.00000 -0.00000 0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 -0.00000 1.93149 A23 1.86687 0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 0.00000 -0.00000 1.91085 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 0.00000 -0.00000 0.00000 -0.00000 1.89882 A38 1.89400 0.00000 -0.00000 0.00000 -0.00000 1.89400 A39 1.98781 0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 -0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A70 2.09467 0.00000 -0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 0.00000 -0.00000 2.06838 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-0.00000 -0.00000 0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.779635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.944630 6.662047 2 9 0 -2.015810 10.801267 2.890768 3 9 0 2.345754 9.537587 -0.061187 4 8 0 1.107316 8.410636 4.436700 5 7 0 1.135636 11.166851 5.059070 6 7 0 2.179998 10.896502 5.867469 7 7 0 2.709431 12.546127 4.417482 8 7 0 -0.482218 7.355779 6.490054 9 7 0 3.711441 4.228816 12.043204 10 6 0 3.096574 11.747775 5.447570 11 6 0 1.470220 12.146304 4.199439 12 6 0 -0.086480 10.391517 5.136533 13 6 0 -0.045264 9.172132 4.180292 14 6 0 -1.329627 8.305961 4.364290 15 6 0 -1.301506 7.077252 3.445363 16 6 0 -1.462134 7.859048 5.796980 17 6 0 -2.194843 7.254629 8.034003 18 6 0 -0.875709 7.013215 7.768941 19 6 0 2.937643 4.701814 11.323415 20 6 0 0.107757 6.425897 8.697056 21 6 0 -0.142591 6.375388 10.074521 22 6 0 0.779806 5.808012 10.939369 23 6 0 1.975767 5.288787 10.429597 24 6 0 2.242244 5.341718 9.057267 25 6 0 1.310301 5.908174 8.200319 26 6 0 0.058551 9.665423 2.742076 27 6 0 1.172728 9.356793 1.962740 28 6 0 1.261840 9.847925 0.669271 29 6 0 0.281024 10.645958 0.102857 30 6 0 -0.835392 10.960046 0.871435 31 6 0 -0.924254 10.467942 2.162702 32 1 0 4.075224 11.799031 5.903065 33 1 0 0.787049 12.529991 3.453953 34 1 0 0.981010 7.981519 5.302114 35 1 0 -2.195637 8.925341 4.117003 36 1 0 -2.751466 7.049443 8.936293 37 1 0 -1.056433 6.797208 10.478932 38 1 0 0.584976 5.772000 12.005135 39 1 0 3.171318 4.938367 8.670636 40 1 0 1.505920 5.946869 7.135014 41 1 0 1.964472 8.741317 2.369795 42 1 0 0.393646 11.009105 -0.911517 43 1 0 -1.635855 11.580336 0.485816 44 1 0 -0.933760 11.037838 4.901434 45 1 0 -0.172726 10.050781 6.169871 46 1 0 -0.412617 6.478398 3.654136 47 1 0 -2.188511 6.461712 3.609463 48 1 0 -1.281063 7.383848 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824967 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662370 4.225984 4.799452 0.000000 5 N 5.454535 3.842759 5.507805 2.825750 0.000000 6 N 5.983014 5.145350 6.084660 3.062234 1.348069 7 N 7.641306 5.263392 5.407591 4.435023 2.188806 8 N 2.555611 5.213267 7.461667 2.802785 4.380574 9 N 9.344182 12.639842 13.287755 9.062449 10.175914 10 C 7.256627 5.793927 5.982898 4.014412 2.081751 11 C 6.585812 3.959059 5.071972 3.760746 1.345452 12 C 4.073014 2.988925 5.801832 2.416362 1.449382 13 C 4.022398 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722946 3.832244 5.625980 2.926275 5.026781 16 C 1.734530 4.172443 7.185793 2.959169 4.270184 17 C 1.717148 6.250086 9.558297 5.018087 5.936986 18 C 2.539682 6.280585 8.835224 4.121772 5.351785 19 C 8.189205 11.526038 12.383222 8.033200 9.180738 20 C 3.984725 7.574060 9.560234 4.805096 6.063672 21 C 4.697108 8.643129 10.905226 6.122870 7.053136 22 C 6.072069 9.875629 11.720672 7.011820 7.963773 23 C 6.755770 10.156479 11.324564 6.812853 8.006249 24 C 6.293482 9.271645 10.038039 5.661798 7.151386 25 C 4.977496 7.949636 9.082802 4.524196 6.127939 26 C 5.240013 2.369646 3.620210 2.355026 2.963588 27 C 6.417386 3.621397 2.346265 2.649522 3.586773 28 C 7.575361 4.072701 1.343409 4.035244 4.585392 29 C 7.800292 3.615524 2.349150 4.945869 5.056257 30 C 6.866666 2.344419 3.607334 4.794238 4.632925 31 C 5.546904 1.353764 4.062536 3.678430 3.622232 32 H 8.060435 6.868054 6.608895 4.737080 3.123005 33 H 6.736549 3.340910 4.872397 4.247052 2.134493 34 H 4.172152 4.769329 5.748815 0.974185 3.198330 35 H 2.833383 2.248353 6.201318 3.358069 4.124225 36 H 2.453232 7.153024 10.636125 6.081890 6.862614 37 H 4.418212 8.633257 11.409586 6.617668 7.298894 38 H 6.771839 10.729832 12.762292 8.032213 8.812234 39 H 7.120621 9.730713 9.903490 5.851750 7.482073 40 H 4.918025 7.347203 8.086031 3.675586 5.629819 41 H 6.583252 4.511924 2.586328 2.261894 3.715156 42 H 8.832762 4.506222 2.588272 5.988722 6.018582 43 H 7.288744 2.556385 4.508353 5.760336 5.363467 44 H 4.097067 2.295556 6.134621 3.359190 2.079397 45 H 3.530488 3.835715 6.740341 2.707853 2.047267 46 H 4.207419 4.673345 5.547150 2.579951 5.133470 47 H 3.480993 4.402055 6.595016 3.917282 5.940508 48 H 4.618757 3.530190 4.882205 3.304289 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473446 6.435984 0.000000 9 N 9.216456 11.328429 7.629033 0.000000 10 C 1.319505 1.359532 5.760568 10.020738 0.000000 11 C 2.201843 1.320244 5.657567 11.368128 2.088465 12 C 2.434379 3.602291 3.347287 10.005258 3.473905 13 C 3.282044 4.362161 2.970701 10.018712 4.255711 14 C 4.613883 5.856264 2.477866 10.049935 5.710590 15 C 5.707375 6.851366 3.165273 10.352106 6.720545 16 C 4.743018 6.424459 1.301486 8.885931 6.002174 17 C 6.090677 8.070383 2.308050 7.753285 7.407908 18 C 5.294607 7.395852 1.381209 6.860331 6.601807 19 C 8.289483 10.453575 6.488479 1.157837 9.175858 20 C 5.682170 7.908266 2.466498 5.386131 6.914808 21 C 6.598044 8.843876 3.731611 4.830843 7.795089 22 C 7.319661 9.573957 4.876955 3.508105 8.414752 23 C 7.231956 9.452660 5.082730 2.596118 8.233792 24 C 6.405802 8.581921 4.250848 3.508976 7.402523 25 C 5.575121 7.767228 2.869441 4.832544 6.698457 26 C 3.972930 4.258239 4.435564 11.375908 4.570062 27 C 4.316503 4.308023 5.219145 11.591245 4.643492 28 C 5.381801 4.839927 6.567651 12.920576 5.459654 29 C 6.074506 5.303187 7.225241 13.982824 6.140626 30 C 5.835834 5.258884 6.684635 13.812732 6.084561 31 C 4.852354 4.754635 5.348544 12.571423 5.347466 32 H 2.099454 2.151859 6.391973 9.754066 1.080675 33 H 3.230116 2.150396 6.131999 12.297837 3.149647 34 H 3.202237 4.960409 1.985897 8.184151 4.322204 35 H 5.108404 6.104103 3.321250 10.944203 6.143618 36 H 6.966842 8.969648 3.350733 7.705712 8.273154 37 H 6.967373 9.163677 4.068522 5.637039 8.189639 38 H 8.153255 10.391082 5.836383 3.486782 9.220611 39 H 6.658816 8.728154 4.893582 3.488468 7.534041 40 H 5.153631 7.237653 2.520654 5.648571 6.247252 41 H 4.114000 4.384582 4.988241 10.816164 4.448948 42 H 7.011303 6.010284 8.300432 14.993494 6.949060 43 H 6.632537 5.939046 7.431597 14.704136 6.858785 44 H 3.263233 3.972655 4.035488 10.906216 4.128664 45 H 2.518333 4.195766 2.731545 9.136633 3.753643 46 H 5.580335 6.866383 2.969356 9.614829 6.580058 47 H 6.621919 7.852568 3.465342 10.532010 7.697611 48 H 6.029979 6.830433 4.170207 11.310405 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826353 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956689 2.519005 1.506616 2.483366 17 C 7.215612 4.762415 4.811299 3.914166 4.678155 18 C 6.677824 4.354926 4.269539 3.669998 4.344966 19 C 10.407920 8.932835 8.938998 8.923502 9.256176 20 C 7.403237 5.333029 5.288325 4.936961 5.476365 21 C 8.391735 6.365231 6.524813 6.143526 6.766198 22 C 9.277784 7.445258 7.594943 7.343100 7.880543 23 C 9.278792 7.635918 7.630121 7.537700 7.919511 24 C 8.396243 6.804085 6.609814 6.600684 6.860299 25 C 7.412616 5.606973 5.352718 5.237721 5.549585 26 C 3.204916 2.506327 1.524001 2.531157 3.007158 27 C 3.587854 3.567803 2.536758 3.624013 3.676454 28 C 4.217589 4.697860 3.806900 4.769331 4.685516 29 C 4.521860 5.053484 4.347885 5.121483 5.139300 30 C 4.218846 4.367511 3.843107 4.414574 4.681715 31 C 3.563524 3.090530 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181407 6.616780 7.566024 33 H 1.081521 2.857831 3.534902 4.811596 5.839049 34 H 4.335972 2.641030 1.931135 2.514720 3.078165 35 H 4.880565 2.763632 2.165413 1.093049 2.160093 36 H 8.138698 5.719247 5.869317 4.950119 5.679214 37 H 8.627215 6.511612 6.807025 6.303953 7.043407 38 H 10.116536 8.304726 8.554897 8.274610 8.861839 39 H 8.650994 7.269111 6.959480 7.081230 7.203087 40 H 6.859437 5.126847 4.641000 4.613303 4.772100 41 H 3.896899 3.818954 2.739077 3.875388 3.820023 42 H 5.345475 6.098430 5.430804 6.173394 6.108634 43 H 4.874323 5.044108 4.688131 5.085062 5.398932 44 H 2.738725 1.091277 2.188682 2.812185 4.235755 45 H 3.312566 1.091479 2.178692 2.764587 4.187955 46 H 5.997299 4.197186 2.769114 2.164535 1.091942 47 H 6.785939 4.711034 3.502246 2.169953 1.092060 48 H 5.787808 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758542 2.487136 3.722536 1.400320 26 C 3.861077 6.236523 5.759898 10.323079 6.779288 27 C 4.887446 7.253955 6.587900 10.602169 7.421275 28 C 6.137513 8.538918 7.937885 11.949960 8.802700 29 C 6.574838 8.974080 8.561758 12.972717 9.575970 30 C 5.854057 8.178056 7.946993 12.753240 9.093315 31 C 4.505953 6.812632 6.585394 11.492656 7.752481 32 H 6.796841 8.031578 7.134233 9.002488 7.240011 33 H 5.689139 7.595919 7.198521 11.306363 8.075365 34 H 2.495765 4.251780 3.235778 7.130283 3.835122 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817963 2.735487 2.724586 4.588733 2.160623 38 H 6.862041 5.069069 4.649683 2.673029 3.405686 39 H 6.185237 5.879291 4.636430 2.673536 3.405708 40 H 3.775726 4.026670 2.685352 4.598118 2.150419 41 H 4.926015 7.182855 6.340643 9.870763 6.988762 42 H 7.640072 10.040852 9.639956 13.998121 10.649517 43 H 6.487420 8.717760 8.630198 13.626610 9.850527 44 H 3.344531 5.071094 4.942020 9.817067 6.063127 45 H 2.570080 3.922042 3.504001 8.052631 4.427767 46 H 2.756712 4.791879 4.175178 8.555602 5.069970 47 H 2.695441 4.495032 4.396460 9.427605 5.581911 48 H 3.437630 5.711879 5.399777 10.230767 6.521889 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039250 9.088204 9.051444 7.958930 6.743606 27 C 8.741844 9.660647 9.427683 8.221739 7.128765 28 C 10.123718 11.046636 10.796268 9.572124 8.499451 29 C 10.855934 11.877900 11.756402 10.590694 9.437950 30 C 10.305137 11.424343 11.464041 10.394483 9.156306 31 C 8.941861 10.082095 10.177196 9.156413 7.889077 32 H 8.037843 8.492141 8.202469 7.416583 6.901042 33 H 9.087094 10.060641 10.124608 9.229625 8.163960 34 H 5.159264 6.045102 5.876345 4.760297 3.578657 35 H 6.797741 8.069429 8.394878 7.546081 6.169957 36 H 2.925088 4.245391 5.260855 5.279024 4.282769 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330675 9.134841 8.768153 7.507110 6.515340 42 H 11.935322 12.947740 12.800235 11.615215 10.482619 43 H 11.012020 12.183263 12.308785 11.288479 10.018324 44 H 7.008939 8.169703 8.489848 7.733287 6.498608 45 H 5.362436 6.454186 6.740762 6.028632 4.845955 46 H 6.426887 7.412551 7.281925 6.126512 4.895037 47 H 6.781608 7.935096 8.076582 7.110874 5.798624 48 H 7.826545 8.927462 8.917179 7.806462 6.524515 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254162 7.026233 7.080631 33 H 3.040267 3.527272 3.895300 3.877562 3.430224 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021552 4.969121 5.020731 4.064973 36 H 7.287515 8.327881 9.606341 10.008022 9.165483 37 H 8.326391 9.167669 10.531415 11.147403 10.472921 38 H 10.061815 10.679226 12.065368 12.865149 12.364972 39 H 8.196475 8.277241 9.579755 10.692859 10.636817 40 H 5.934681 6.204113 7.555372 8.545938 8.357399 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744273 3.987371 4.914036 4.965442 4.031950 45 H 3.457134 4.471221 5.688210 6.113002 5.416577 46 H 3.348281 3.695849 4.802805 5.519174 5.292195 47 H 4.008168 4.731925 5.658276 5.991895 5.437163 48 H 2.668167 3.178417 3.940010 4.283148 3.913527 31 32 33 34 35 31 C 0.000000 32 H 6.384113 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950627 4.913442 0.000000 35 H 2.795590 7.125435 4.725416 3.519428 0.000000 36 H 7.804253 8.852274 8.521358 5.292202 5.201298 37 H 9.091283 8.502394 9.252759 5.687988 6.804475 38 H 11.009229 9.259709 10.901100 7.068897 8.938568 39 H 9.471173 7.452866 9.514792 5.040354 8.089236 40 H 7.146309 6.508980 7.576574 2.788343 5.628607 41 H 3.371775 5.127269 4.112879 3.184806 4.515873 42 H 3.388295 7.785661 4.639524 6.936893 6.027642 43 H 2.134419 7.874696 3.947423 6.557148 4.532976 44 H 2.797414 5.164552 2.698685 3.628770 2.582695 45 H 4.098319 4.601375 3.800508 2.523085 3.094035 46 H 4.289826 7.314885 6.172605 2.630096 3.062831 47 H 4.443123 8.542948 6.760336 3.901377 2.515375 48 H 3.113507 7.776564 5.645942 3.729997 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305753 0.000000 38 H 4.709723 2.464664 0.000000 39 H 6.293377 4.959748 4.301510 0.000000 40 H 4.752433 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869247 10.176425 7.457849 5.543151 42 H 11.070231 12.230500 13.939288 11.678483 9.571314 43 H 9.653193 11.093980 13.090590 11.585160 9.263830 44 H 5.957469 7.007601 8.972077 8.262088 6.071152 45 H 4.828148 5.471259 7.275464 6.601003 4.537781 46 H 5.804954 6.862506 8.439986 6.354649 4.009966 47 H 5.388642 6.970205 8.868778 7.527537 5.132582 48 H 6.710739 8.106137 9.919330 8.072201 5.681491 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962653 4.503879 0.000000 45 H 4.552241 7.168348 6.065374 1.778310 0.000000 46 H 3.524328 6.482480 6.128975 4.755611 4.375888 47 H 4.897004 6.912711 6.021869 4.917776 4.847731 48 H 3.518092 5.185997 4.624897 4.443377 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115449787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000011 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000003 -0.000003215 -0.000001417 2 9 -0.000001034 -0.000001374 -0.000000282 3 9 0.000001247 0.000003276 0.000001071 4 8 0.000000497 0.000000961 0.000000313 5 7 -0.000002247 0.000000681 0.000001049 6 7 -0.000002308 0.000001594 0.000001365 7 7 -0.000003015 0.000002348 0.000002032 8 7 0.000000579 -0.000001038 -0.000000721 9 7 0.000001230 0.000001180 0.000000133 10 6 -0.000002832 0.000002521 0.000001891 11 6 -0.000002694 0.000001341 0.000001491 12 6 -0.000001457 -0.000000258 0.000000321 13 6 -0.000000124 -0.000000054 0.000000054 14 6 0.000000592 -0.000001141 -0.000000707 15 6 0.000002042 -0.000000885 -0.000001012 16 6 0.000000606 -0.000001727 -0.000000799 17 6 0.000000092 -0.000002875 -0.000001274 18 6 0.000000465 -0.000001677 -0.000000990 19 6 0.000001103 0.000000727 -0.000000015 20 6 0.000000601 -0.000001080 -0.000000646 21 6 0.000000092 -0.000001652 -0.000000736 22 6 0.000000255 -0.000001076 -0.000000537 23 6 0.000000954 0.000000081 -0.000000215 24 6 0.000001418 0.000000692 -0.000000147 25 6 0.000001258 0.000000121 -0.000000373 26 6 0.000000042 0.000000483 0.000000226 27 6 0.000000647 0.000001690 0.000000547 28 6 0.000000673 0.000002143 0.000000666 29 6 0.000000200 0.000001391 0.000000574 30 6 -0.000000361 0.000000194 0.000000184 31 6 -0.000000443 -0.000000216 -0.000000004 32 1 -0.000003087 0.000003182 0.000002336 33 1 -0.000002794 0.000000960 0.000001208 34 1 0.000000540 0.000000620 0.000000079 35 1 0.000000175 -0.000001882 -0.000000877 36 1 -0.000000050 -0.000003647 -0.000001573 37 1 -0.000000412 -0.000002577 -0.000001010 38 1 -0.000000107 -0.000001548 -0.000000643 39 1 0.000001922 0.000001625 0.000000127 40 1 0.000001619 0.000000581 -0.000000226 41 1 0.000001015 0.000002279 0.000000697 42 1 0.000000274 0.000001769 0.000000705 43 1 -0.000000775 -0.000000404 0.000000065 44 1 -0.000002017 -0.000000964 0.000000186 45 1 -0.000001637 -0.000000650 0.000000210 46 1 0.000002517 -0.000000176 -0.000000839 47 1 0.000002547 -0.000001726 -0.000001538 48 1 0.000002194 -0.000000599 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000039 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= -2.55D-11 DEPred=-2.78D-11 R= 9.16D-01 Trust test= 9.16D-01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00280 0.00341 0.00424 0.00699 Eigenvalues --- 0.00838 0.01023 0.01277 0.01313 0.01637 Eigenvalues --- 0.01725 0.01812 0.01913 0.02100 0.02107 Eigenvalues --- 0.02151 0.02159 0.02192 0.02196 0.02200 Eigenvalues --- 0.02211 0.02216 0.02225 0.02233 0.02242 Eigenvalues --- 0.02258 0.02267 0.02273 0.02302 0.02441 Eigenvalues --- 0.02491 0.02620 0.03091 0.03730 0.04539 Eigenvalues --- 0.04817 0.05154 0.05281 0.05396 0.05567 Eigenvalues --- 0.05663 0.05946 0.06696 0.06866 0.07163 Eigenvalues --- 0.07715 0.08495 0.08611 0.09455 0.12637 Eigenvalues --- 0.14961 0.15577 0.15892 0.15951 0.15982 Eigenvalues --- 0.15998 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16010 0.16022 0.16186 0.17185 0.17534 Eigenvalues --- 0.18967 0.19145 0.21349 0.21943 0.22044 Eigenvalues --- 0.22818 0.22938 0.23324 0.23630 0.23951 Eigenvalues --- 0.24599 0.24770 0.24892 0.24927 0.25012 Eigenvalues --- 0.25189 0.25266 0.25934 0.26167 0.26853 Eigenvalues --- 0.28049 0.29405 0.29670 0.30563 0.31351 Eigenvalues --- 0.33163 0.34126 0.34483 0.34547 0.34648 Eigenvalues --- 0.34665 0.34865 0.34935 0.35390 0.35435 Eigenvalues --- 0.35492 0.35510 0.35542 0.35579 0.35638 Eigenvalues --- 0.35712 0.35810 0.36094 0.36350 0.37550 Eigenvalues --- 0.38726 0.39298 0.40146 0.42384 0.42552 Eigenvalues --- 0.43127 0.43786 0.45664 0.45840 0.46513 Eigenvalues --- 0.46609 0.46950 0.47165 0.47362 0.47676 Eigenvalues --- 0.48045 0.49044 0.50356 0.51614 0.52364 Eigenvalues --- 0.53149 0.53626 0.54136 0.56340 0.60082 Eigenvalues --- 0.65053 0.68354 1.30302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.56681106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72851 0.27149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 -0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 -0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.619835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.944639 6.662052 2 9 0 -2.015813 10.801264 2.890761 3 9 0 2.345755 9.537583 -0.061186 4 8 0 1.107315 8.410642 4.436703 5 7 0 1.135633 11.166854 5.059071 6 7 0 2.179988 10.896508 5.867480 7 7 0 2.709438 12.546120 4.417484 8 7 0 -0.482218 7.355782 6.490055 9 7 0 3.711442 4.228805 12.043196 10 6 0 3.096571 11.747775 5.447582 11 6 0 1.470227 12.146300 4.199436 12 6 0 -0.086485 10.391523 5.136530 13 6 0 -0.045267 9.172135 4.180292 14 6 0 -1.329628 8.305964 4.364291 15 6 0 -1.301505 7.077253 3.445367 16 6 0 -1.462133 7.859053 5.796982 17 6 0 -2.194840 7.254639 8.034008 18 6 0 -0.875708 7.013220 7.768943 19 6 0 2.937644 4.701805 11.323409 20 6 0 0.107759 6.425899 8.697056 21 6 0 -0.142592 6.375380 10.074521 22 6 0 0.779804 5.808000 10.939366 23 6 0 1.975768 5.288782 10.429593 24 6 0 2.242248 5.341724 9.057264 25 6 0 1.310306 5.908183 8.200318 26 6 0 0.058550 9.665423 2.742075 27 6 0 1.172728 9.356792 1.962741 28 6 0 1.261840 9.847921 0.669270 29 6 0 0.281023 10.645951 0.102853 30 6 0 -0.835393 10.960039 0.871430 31 6 0 -0.924256 10.467939 2.162698 32 1 0 4.075217 11.799032 5.903083 33 1 0 0.787063 12.529984 3.453942 34 1 0 0.981007 7.981525 5.302117 35 1 0 -2.195639 8.925341 4.117003 36 1 0 -2.751462 7.049457 8.936299 37 1 0 -1.056436 6.797193 10.478932 38 1 0 0.584972 5.771979 12.005131 39 1 0 3.171325 4.938379 8.670633 40 1 0 1.505927 5.946886 7.135014 41 1 0 1.964473 8.741319 2.369798 42 1 0 0.393646 11.009095 -0.911521 43 1 0 -1.635858 11.580326 0.485808 44 1 0 -0.933762 11.037845 4.901425 45 1 0 -0.172737 10.050790 6.169869 46 1 0 -0.412615 6.478401 3.654140 47 1 0 -2.188509 6.461712 3.609469 48 1 0 -1.281064 7.383847 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824967 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662367 4.225984 4.799452 0.000000 5 N 5.454529 3.842764 5.507808 2.825747 0.000000 6 N 5.983002 5.145355 6.084672 3.062235 1.348069 7 N 7.641301 5.263402 5.407591 4.435014 2.188806 8 N 2.555611 5.213269 7.461665 2.802784 4.380574 9 N 9.344182 12.639847 13.287749 9.062449 10.175919 10 C 7.256616 5.793935 5.982908 4.014408 2.081751 11 C 6.585810 3.959069 5.071967 3.760737 1.345452 12 C 4.073011 2.988925 5.801832 2.416362 1.449382 13 C 4.022397 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440264 3.839912 15 C 3.722948 3.832242 5.625979 2.926276 5.026780 16 C 1.734530 4.172444 7.185792 2.959168 4.270182 17 C 1.717148 6.250087 9.558295 5.018085 5.936980 18 C 2.539682 6.280587 8.835222 4.121770 5.351783 19 C 8.189205 11.526043 12.383217 8.033199 9.180742 20 C 3.984725 7.574064 9.560231 4.805094 6.063672 21 C 4.697108 8.643136 10.905226 6.122871 7.053143 22 C 6.072069 9.875637 11.720671 7.011821 7.963781 23 C 6.755770 10.156484 11.324559 6.812852 8.006252 24 C 6.293483 9.271646 10.038031 5.661794 7.151383 25 C 4.977497 7.949635 9.082794 4.524191 6.127933 26 C 5.240013 2.369646 3.620210 2.355026 2.963591 27 C 6.417385 3.621397 2.346265 2.649522 3.586775 28 C 7.575361 4.072701 1.343409 4.035245 4.585396 29 C 7.800292 3.615524 2.349150 4.945869 5.056263 30 C 6.866667 2.344419 3.607334 4.794238 4.632931 31 C 5.546904 1.353764 4.062536 3.678430 3.622237 32 H 8.060421 6.868062 6.608910 4.737077 3.123005 33 H 6.736552 3.340921 4.872382 4.247041 2.134494 34 H 4.172149 4.769329 5.748815 0.974185 3.198328 35 H 2.833383 2.248353 6.201320 3.358069 4.124226 36 H 2.453231 7.153025 10.636124 6.081887 6.862607 37 H 4.418212 8.633269 11.409589 6.617671 7.298904 38 H 6.771839 10.729843 12.762293 8.032215 8.812245 39 H 7.120622 9.730711 9.903479 5.851744 7.482067 40 H 4.918026 7.347198 8.086019 3.675577 5.629807 41 H 6.583251 4.511924 2.586328 2.261894 3.715156 42 H 8.832763 4.506222 2.588272 5.988722 6.018588 43 H 7.288745 2.556385 4.508353 5.760336 5.363474 44 H 4.097069 2.295555 6.134617 3.359190 2.079397 45 H 3.530479 3.835712 6.740343 2.707855 2.047267 46 H 4.207422 4.673343 5.547148 2.579951 5.133468 47 H 3.480997 4.402054 6.595017 3.917282 5.940507 48 H 4.618759 3.530188 4.882206 3.304291 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473442 6.435979 0.000000 9 N 9.216458 11.328425 7.629033 0.000000 10 C 1.319505 1.359532 5.760563 10.020734 0.000000 11 C 2.201843 1.320244 5.657565 11.368129 2.088464 12 C 2.434378 3.602291 3.347292 10.005268 3.473905 13 C 3.282046 4.362159 2.970702 10.018714 4.255712 14 C 4.613882 5.856262 2.477866 10.049935 5.710588 15 C 5.707376 6.851364 3.165270 10.352100 6.720544 16 C 4.743011 6.424455 1.301486 8.885931 6.002168 17 C 6.090664 8.070376 2.308051 7.753285 7.407895 18 C 5.294599 7.395846 1.381209 6.860331 6.601797 19 C 8.289484 10.453571 6.488479 1.157837 9.175854 20 C 5.682164 7.908260 2.466498 5.386131 6.914799 21 C 6.598044 8.843878 3.731612 4.830843 7.795086 22 C 7.319663 9.573959 4.876956 3.508105 8.414751 23 C 7.231955 9.452655 5.082730 2.596118 8.233786 24 C 6.405796 8.581908 4.250847 3.508976 7.402510 25 C 5.575112 7.767214 2.869439 4.832544 6.698443 26 C 3.972937 4.258241 4.435564 11.375909 4.570069 27 C 4.316513 4.308022 5.219144 11.591242 4.643499 28 C 5.381813 4.839930 6.567650 12.920573 5.459665 29 C 6.074518 5.303196 7.225240 13.982822 6.140639 30 C 5.835845 5.258896 6.684636 13.812733 6.084573 31 C 4.852362 4.754643 5.348545 12.571425 5.347475 32 H 2.099454 2.151859 6.391965 9.754058 1.080675 33 H 3.230116 2.150396 6.132000 12.297840 3.149647 34 H 3.202236 4.960401 1.985895 8.184151 4.322199 35 H 5.108403 6.104106 3.321250 10.944204 6.143619 36 H 6.966826 8.969639 3.350734 7.705713 8.273139 37 H 6.967376 9.163685 4.068524 5.637039 8.189641 38 H 8.153259 10.391089 5.836385 3.486783 9.220614 39 H 6.658808 8.728135 4.893580 3.488468 7.534024 40 H 5.153617 7.237631 2.520651 5.648570 6.247231 41 H 4.114009 4.384576 4.988239 10.816160 4.448952 42 H 7.011316 6.010294 8.300432 14.993492 6.949074 43 H 6.632547 5.939060 7.431598 14.704139 6.858798 44 H 3.263232 3.972657 4.035496 10.906230 4.128664 45 H 2.518332 4.195766 2.731551 9.136648 3.753642 46 H 5.580335 6.866376 2.969353 9.614822 6.580055 47 H 6.621918 7.852566 3.465338 10.532001 7.697609 48 H 6.029983 6.830433 4.170205 11.310399 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956690 2.519005 1.506616 2.483366 17 C 7.215609 4.762414 4.811298 3.914166 4.678156 18 C 6.677822 4.354929 4.269539 3.669998 4.344964 19 C 10.407921 8.932845 8.939000 8.923502 9.256170 20 C 7.403236 5.333034 5.288326 4.936960 5.476361 21 C 8.391742 6.365242 6.524818 6.143527 6.766194 22 C 9.277791 7.445270 7.594948 7.343101 7.880538 23 C 9.278793 7.635927 7.630123 7.537700 7.919506 24 C 8.396235 6.804089 6.609813 6.600682 6.860294 25 C 7.412607 5.606974 5.352716 5.237719 5.549581 26 C 3.204916 2.506327 1.524001 2.531157 3.007157 27 C 3.587850 3.567804 2.536758 3.624013 3.676453 28 C 4.217587 4.697860 3.806900 4.769331 4.685515 29 C 4.521863 5.053484 4.347885 5.121483 5.139299 30 C 4.218854 4.367511 3.843107 4.414574 4.681713 31 C 3.563531 3.090530 2.553902 3.112150 3.644764 32 H 3.131930 4.459647 5.181407 6.616778 7.566023 33 H 1.081521 2.857832 3.534898 4.811596 5.839046 34 H 4.335965 2.641032 1.931135 2.514719 3.078164 35 H 4.880568 2.763631 2.165413 1.093049 2.160093 36 H 8.138695 5.719245 5.869315 4.950119 5.679215 37 H 8.627227 6.511626 6.807032 6.303956 7.043404 38 H 10.116547 8.304741 8.554903 8.274612 8.861834 39 H 8.650981 7.269112 6.959476 7.081227 7.203082 40 H 6.859420 5.126843 4.640993 4.613299 4.772097 41 H 3.896890 3.818954 2.739077 3.875389 3.820023 42 H 5.345479 6.098430 5.430804 6.173394 6.108633 43 H 4.874333 5.044108 4.688131 5.085062 5.398930 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187953 46 H 5.997293 4.197186 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502245 2.169953 1.092060 48 H 5.787807 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722536 1.400320 26 C 3.861077 6.236522 5.759898 10.323080 6.779288 27 C 4.887446 7.253954 6.587898 10.602166 7.421273 28 C 6.137512 8.538918 7.937884 11.949958 8.802698 29 C 6.574838 8.974080 8.561758 12.972716 9.575969 30 C 5.854057 8.178057 7.946993 12.753241 9.093316 31 C 4.505954 6.812633 6.585395 11.492658 7.752482 32 H 6.796833 8.031561 7.134220 9.002479 7.239998 33 H 5.689140 7.595921 7.198523 11.306365 8.075367 34 H 2.495762 4.251776 3.235775 7.130283 3.835120 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735484 2.724587 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185235 5.879292 4.636430 2.673536 3.405708 40 H 3.775724 4.026672 2.685352 4.598118 2.150419 41 H 4.926014 7.182853 6.340640 9.870759 6.988759 42 H 7.640072 10.040852 9.639955 13.998119 10.649516 43 H 6.487421 8.717761 8.630200 13.626612 9.850529 44 H 3.344536 5.071099 4.942028 9.817080 6.063137 45 H 2.570078 3.922038 3.504004 8.052645 4.427775 46 H 2.756712 4.791881 4.175176 8.555595 5.069966 47 H 2.695440 4.495033 4.396457 9.427596 5.581906 48 H 3.437629 5.711880 5.399775 10.230762 6.521886 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039254 9.088207 9.051445 7.958927 6.743602 27 C 8.741845 9.660648 9.427681 8.221733 7.128759 28 C 10.123720 11.046637 10.796265 9.572118 8.499445 29 C 10.855937 11.877902 11.756401 10.590689 9.437945 30 C 10.305142 11.424348 11.464043 10.394480 9.156303 31 C 8.941866 10.082101 10.177198 9.156411 7.889074 32 H 8.037836 8.492135 8.202459 7.416566 6.901023 33 H 9.087105 10.060651 10.124610 9.229618 8.163952 34 H 5.159265 6.045103 5.876344 4.760294 3.578652 35 H 6.797744 8.069431 8.394879 7.546080 6.169956 36 H 2.925086 4.245390 5.260856 5.279027 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330675 9.134840 8.768149 7.507103 6.515332 42 H 11.935325 12.947743 12.800233 11.615210 10.482613 43 H 11.012026 12.183269 12.308787 11.288477 10.018321 44 H 7.008955 8.169720 8.489861 7.733294 6.498613 45 H 5.362449 6.454201 6.740775 6.028641 4.845961 46 H 6.426882 7.412545 7.281918 6.126506 4.895032 47 H 6.781601 7.935088 8.076575 7.110868 5.798620 48 H 7.826542 8.927458 8.917174 7.806457 6.524511 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469486 6.254176 7.026249 7.080646 33 H 3.040262 3.527260 3.895288 3.877557 3.430227 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969122 5.020732 4.064974 36 H 7.287514 8.327880 9.606340 10.008022 9.165484 37 H 8.326398 9.167673 10.531420 11.147410 10.472930 38 H 10.061821 10.679229 12.065371 12.865154 12.364979 39 H 8.196470 8.277232 9.579746 10.692851 10.636811 40 H 5.934673 6.204103 7.555362 8.545928 8.357391 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113002 5.416576 46 H 3.348279 3.695846 4.802802 5.519170 5.292192 47 H 4.008168 4.731925 5.658276 5.991894 5.437162 48 H 2.668166 3.178418 3.940010 4.283147 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950621 4.913435 0.000000 35 H 2.795591 7.125434 4.725421 3.519427 0.000000 36 H 7.804254 8.852255 8.521360 5.292198 5.201298 37 H 9.091292 8.502391 9.252776 5.687990 6.804479 38 H 11.009237 9.259706 10.901115 7.068899 8.938571 39 H 9.471168 7.452846 9.514780 5.040350 8.089234 40 H 7.146302 6.508957 7.576558 2.788335 5.628604 41 H 3.371775 5.127276 4.112863 3.184806 4.515875 42 H 3.388295 7.785679 4.639520 6.936892 6.027643 43 H 2.134419 7.874711 3.947431 6.557148 4.532977 44 H 2.797411 5.164552 2.698689 3.628773 2.582697 45 H 4.098318 4.601373 3.800510 2.523089 3.094030 46 H 4.289824 7.314882 6.172597 2.630094 3.062831 47 H 4.443122 8.542945 6.760336 3.901374 2.515375 48 H 3.113505 7.776568 5.645939 3.729997 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305746 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869249 10.176426 7.457839 5.543140 42 H 11.070231 12.230506 13.939293 11.678475 9.571304 43 H 9.653194 11.093990 13.090599 11.585155 9.263822 44 H 5.957473 7.007622 8.972098 8.262092 6.071151 45 H 4.828143 5.471275 7.275482 6.601009 4.537780 46 H 5.804956 6.862501 8.439980 6.354643 4.009963 47 H 5.388644 6.970198 8.868769 7.527532 5.132579 48 H 6.710740 8.106135 9.919326 8.072196 5.681487 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524327 6.482477 6.128972 4.755612 4.375888 47 H 4.897004 6.912711 6.021868 4.917778 4.847728 48 H 3.518095 5.185996 4.624894 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115861093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000014 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000035 -0.000003197 -0.000001442 2 9 -0.000001021 -0.000001383 -0.000000303 3 9 0.000001250 0.000003260 0.000001038 4 8 0.000000500 0.000000984 0.000000235 5 7 -0.000002155 0.000000887 0.000001099 6 7 -0.000002238 0.000001426 0.000001255 7 7 -0.000003179 0.000002486 0.000002166 8 7 0.000000585 -0.000000924 -0.000000581 9 7 0.000001238 0.000001219 0.000000160 10 6 -0.000002820 0.000002404 0.000001874 11 6 -0.000002735 0.000001245 0.000001329 12 6 -0.000001550 -0.000000256 0.000000374 13 6 -0.000000054 0.000000009 0.000000006 14 6 0.000000626 -0.000001149 -0.000000694 15 6 0.000002061 -0.000000908 -0.000001023 16 6 0.000000477 -0.000001749 -0.000000890 17 6 0.000000093 -0.000003030 -0.000001347 18 6 0.000000457 -0.000001650 -0.000000897 19 6 0.000001030 0.000000747 -0.000000116 20 6 0.000000592 -0.000001082 -0.000000618 21 6 0.000000109 -0.000001679 -0.000000741 22 6 0.000000362 -0.000001118 -0.000000597 23 6 0.000000951 0.000000097 -0.000000195 24 6 0.000001400 0.000000703 -0.000000044 25 6 0.000001273 0.000000097 -0.000000335 26 6 0.000000059 0.000000502 0.000000219 27 6 0.000000623 0.000001668 0.000000536 28 6 0.000000665 0.000002119 0.000000746 29 6 0.000000217 0.000001405 0.000000547 30 6 -0.000000362 0.000000219 0.000000207 31 6 -0.000000430 -0.000000191 0.000000032 32 1 -0.000003060 0.000003177 0.000002330 33 1 -0.000002774 0.000000950 0.000001265 34 1 0.000000549 0.000000599 0.000000116 35 1 0.000000158 -0.000001867 -0.000000863 36 1 -0.000000036 -0.000003679 -0.000001599 37 1 -0.000000427 -0.000002573 -0.000001009 38 1 -0.000000112 -0.000001537 -0.000000658 39 1 0.000001911 0.000001643 0.000000125 40 1 0.000001619 0.000000581 -0.000000252 41 1 0.000000998 0.000002265 0.000000686 42 1 0.000000273 0.000001777 0.000000698 43 1 -0.000000769 -0.000000386 0.000000065 44 1 -0.000001999 -0.000000989 0.000000201 45 1 -0.000001607 -0.000000618 0.000000224 46 1 0.000002495 -0.000000166 -0.000000847 47 1 0.000002529 -0.000001736 -0.000001542 48 1 0.000002191 -0.000000601 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000040 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -4.87D-11 DEPred=-2.62D-12 R= 1.86D+01 Trust test= 1.86D+01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00279 0.00333 0.00356 0.00659 Eigenvalues --- 0.00796 0.00990 0.01293 0.01391 0.01649 Eigenvalues --- 0.01748 0.01819 0.01919 0.02092 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02199 0.02204 Eigenvalues --- 0.02208 0.02212 0.02227 0.02233 0.02243 Eigenvalues --- 0.02255 0.02268 0.02272 0.02294 0.02428 Eigenvalues --- 0.02490 0.02672 0.03088 0.03828 0.04530 Eigenvalues --- 0.04844 0.05103 0.05274 0.05478 0.05564 Eigenvalues --- 0.05665 0.05965 0.06671 0.06813 0.07285 Eigenvalues --- 0.07733 0.08399 0.08655 0.09484 0.12694 Eigenvalues --- 0.14872 0.15462 0.15917 0.15951 0.15983 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16037 0.16227 0.17099 0.17422 Eigenvalues --- 0.18949 0.19749 0.21081 0.21975 0.22039 Eigenvalues --- 0.22777 0.22946 0.23304 0.23623 0.24098 Eigenvalues --- 0.24560 0.24705 0.24806 0.24909 0.25010 Eigenvalues --- 0.25093 0.25248 0.25902 0.26216 0.26565 Eigenvalues --- 0.28317 0.29380 0.29755 0.30556 0.31381 Eigenvalues --- 0.33210 0.34027 0.34180 0.34560 0.34578 Eigenvalues --- 0.34707 0.34856 0.34993 0.35392 0.35446 Eigenvalues --- 0.35496 0.35510 0.35546 0.35590 0.35651 Eigenvalues --- 0.35713 0.35810 0.36106 0.36233 0.37405 Eigenvalues --- 0.38829 0.39280 0.40168 0.42338 0.42565 Eigenvalues --- 0.43030 0.43731 0.45831 0.46082 0.46510 Eigenvalues --- 0.46943 0.47037 0.47237 0.47515 0.47682 Eigenvalues --- 0.48046 0.49328 0.50364 0.51610 0.52425 Eigenvalues --- 0.52941 0.53635 0.54167 0.56295 0.60091 Eigenvalues --- 0.65025 0.68161 1.30689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.02850315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52169461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 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0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.571082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944579 6.662028 2 9 0 -2.015803 10.801283 2.890783 3 9 0 2.345741 9.537589 -0.061194 4 8 0 1.107309 8.410615 4.436687 5 7 0 1.135654 11.166828 5.059072 6 7 0 2.180022 10.896464 5.867458 7 7 0 2.709451 12.546104 4.417486 8 7 0 -0.482220 7.355784 6.490053 9 7 0 3.711456 4.228882 12.043226 10 6 0 3.096599 11.747737 5.447561 11 6 0 1.470236 12.146291 4.199450 12 6 0 -0.086467 10.391503 5.136539 13 6 0 -0.045266 9.172123 4.180290 14 6 0 -1.329635 8.305962 4.364287 15 6 0 -1.301531 7.077261 3.445349 16 6 0 -1.462140 7.859037 5.796974 17 6 0 -2.194858 7.254582 8.033985 18 6 0 -0.875716 7.013199 7.768934 19 6 0 2.937653 4.701864 11.323431 20 6 0 0.107754 6.425898 8.697055 21 6 0 -0.142604 6.375379 10.074518 22 6 0 0.779797 5.808020 10.939371 23 6 0 1.975773 5.288820 10.429607 24 6 0 2.242260 5.341761 9.057279 25 6 0 1.310313 5.908201 8.200326 26 6 0 0.058549 9.665424 2.742077 27 6 0 1.172721 9.356790 1.962736 28 6 0 1.261832 9.847931 0.669270 29 6 0 0.281021 10.645975 0.102864 30 6 0 -0.835390 10.960067 0.871448 31 6 0 -0.924252 10.467955 2.162712 32 1 0 4.075253 11.798983 5.903047 33 1 0 0.787059 12.529989 3.453975 34 1 0 0.981008 7.981505 5.302105 35 1 0 -2.195641 8.925352 4.117010 36 1 0 -2.751485 7.049377 8.936268 37 1 0 -1.056458 6.797180 10.478922 38 1 0 0.584959 5.772000 12.005135 39 1 0 3.171346 4.938430 8.670655 40 1 0 1.505940 5.946903 7.135023 41 1 0 1.964461 8.741304 2.369783 42 1 0 0.393643 11.009129 -0.911507 43 1 0 -1.635849 11.580366 0.485836 44 1 0 -0.933743 11.037831 4.901450 45 1 0 -0.172709 10.050761 6.169876 46 1 0 -0.412646 6.478397 3.654111 47 1 0 -2.188540 6.461728 3.609449 48 1 0 -1.281091 7.383866 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824984 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662379 4.225984 4.799450 0.000000 5 N 5.454572 3.842757 5.507800 2.825752 0.000000 6 N 5.983055 5.145347 6.084646 3.062231 1.348069 7 N 7.641344 5.263387 5.407590 4.435030 2.188806 8 N 2.555611 5.213261 7.461668 2.802782 4.380558 9 N 9.344182 12.639824 13.287759 9.062445 10.175867 10 C 7.256667 5.793923 5.982887 4.014414 2.081750 11 C 6.585846 3.959055 5.071975 3.760753 1.345452 12 C 4.073048 2.988926 5.801831 2.416363 1.449383 13 C 4.022412 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883042 2.440264 3.839912 15 C 3.722924 3.832241 5.625980 2.926276 5.026781 16 C 1.734530 4.172445 7.185794 2.959170 4.270189 17 C 1.717148 6.250094 9.558300 5.018095 5.937011 18 C 2.539682 6.280584 8.835227 4.121775 5.351784 19 C 8.189205 11.526022 12.383226 8.033196 9.180695 20 C 3.984725 7.574053 9.560237 4.805096 6.063656 21 C 4.697107 8.643121 10.905232 6.122875 7.053129 22 C 6.072069 9.875618 11.720679 7.011823 7.963755 23 C 6.755770 10.156466 11.324567 6.812850 8.006212 24 C 6.293483 9.271632 10.038040 5.661789 7.151339 25 C 4.977497 7.949625 9.082801 4.524186 6.127899 26 C 5.240023 2.369646 3.620210 2.355026 2.963585 27 C 6.417392 3.621397 2.346265 2.649521 3.586769 28 C 7.575366 4.072701 1.343409 4.035243 4.585387 29 C 7.800299 3.615523 2.349150 4.945868 5.056252 30 C 6.866677 2.344419 3.607334 4.794237 4.632920 31 C 5.546916 1.353764 4.062536 3.678430 3.622228 32 H 8.060476 6.868050 6.608880 4.737081 3.123005 33 H 6.736578 3.340905 4.872409 4.247061 2.134493 34 H 4.172163 4.769329 5.748815 0.974185 3.198323 35 H 2.833384 2.248354 6.201321 3.358069 4.124224 36 H 2.453231 7.153036 10.636129 6.081899 6.862646 37 H 4.418211 8.633252 11.409595 6.617678 7.298901 38 H 6.771838 10.729821 12.762300 8.032219 8.812220 39 H 7.120622 9.730698 9.903488 5.851735 7.482013 40 H 4.918027 7.347194 8.086027 3.675568 5.629770 41 H 6.583256 4.511924 2.586328 2.261893 3.715153 42 H 8.832769 4.506222 2.588272 5.988721 6.018577 43 H 7.288756 2.556385 4.508353 5.760335 5.363462 44 H 4.097102 2.295558 6.134622 3.359191 2.079396 45 H 3.530531 3.835717 6.740339 2.707853 2.047267 46 H 4.207398 4.673343 5.547148 2.579953 5.133472 47 H 3.480958 4.402052 6.595017 3.917283 5.940508 48 H 4.618737 3.530185 4.882207 3.304291 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473430 6.435971 0.000000 9 N 9.216401 11.328376 7.629034 0.000000 10 C 1.319505 1.359532 5.760555 10.020680 0.000000 11 C 2.201843 1.320244 5.657553 11.368080 2.088464 12 C 2.434379 3.602291 3.347269 10.005220 3.473905 13 C 3.282041 4.362164 2.970695 10.018700 4.255711 14 C 4.613882 5.856265 2.477869 10.049939 5.710590 15 C 5.707375 6.851369 3.165291 10.352139 6.720546 16 C 4.743023 6.424465 1.301486 8.885932 6.002181 17 C 6.090708 8.070410 2.308050 7.753284 7.407939 18 C 5.294610 7.395854 1.381209 6.860331 6.601811 19 C 8.289434 10.453528 6.488479 1.157837 9.175807 20 C 5.682154 7.908252 2.466498 5.386131 6.914794 21 C 6.598041 8.843871 3.731610 4.830843 7.795087 22 C 7.319645 9.573940 4.876955 3.508104 8.414736 23 C 7.231915 9.452621 5.082731 2.596118 8.233750 24 C 6.405744 8.581870 4.250850 3.508976 7.402465 25 C 5.575073 7.767188 2.869443 4.832544 6.698411 26 C 3.972923 4.258238 4.435561 11.375900 4.570057 27 C 4.316492 4.308023 5.219144 11.591243 4.643484 28 C 5.381789 4.839924 6.567651 12.920575 5.459643 29 C 6.074495 5.303181 7.225239 13.982819 6.140615 30 C 5.835826 5.258877 6.684632 13.812722 6.084551 31 C 4.852347 4.754630 5.348540 12.571411 5.347459 32 H 2.099454 2.151859 6.391961 9.754003 1.080675 33 H 3.230116 2.150396 6.131985 12.297793 3.149647 34 H 3.202225 4.960406 1.985896 8.184145 4.322197 35 H 5.108403 6.104102 3.321248 10.944200 6.143617 36 H 6.966882 8.969683 3.350733 7.705711 8.273195 37 H 6.967390 9.163689 4.068521 5.637038 8.189657 38 H 8.153247 10.391071 5.836383 3.486781 9.220604 39 H 6.658739 8.728086 4.893584 3.488469 7.533962 40 H 5.153568 7.237603 2.520657 5.648571 6.247191 41 H 4.113990 4.384586 4.988241 10.816166 4.448943 42 H 7.011292 6.010277 8.300432 14.993490 6.949048 43 H 6.632530 5.939037 7.431594 14.704124 6.858775 44 H 3.263233 3.972653 4.035469 10.906174 4.128663 45 H 2.518335 4.195765 2.731523 9.136589 3.753643 46 H 5.580336 6.866389 2.969379 9.614873 6.580062 47 H 6.621920 7.852571 3.465363 10.532053 7.697613 48 H 6.029976 6.830435 4.170222 11.310439 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338081 1.550160 0.000000 14 C 4.755478 2.547807 1.560030 0.000000 15 C 5.826355 3.914167 2.550840 1.534582 0.000000 16 C 5.434285 2.956693 2.519007 1.506616 2.483366 17 C 7.215635 4.762434 4.811308 3.914166 4.678147 18 C 6.677824 4.354922 4.269539 3.670000 4.344975 19 C 10.407877 8.932800 8.938987 8.923506 9.256207 20 C 7.403222 5.333012 5.288320 4.936963 5.476383 21 C 8.391727 6.365220 6.524812 6.143527 6.766212 22 C 9.277765 7.445239 7.594939 7.343102 7.880562 23 C 9.278757 7.635887 7.630112 7.537703 7.919539 24 C 8.396198 6.804047 6.609801 6.600689 6.860333 25 C 7.412580 5.606940 5.352707 5.237726 5.549615 26 C 3.204917 2.506326 1.524001 2.531157 3.007157 27 C 3.587857 3.567803 2.536758 3.624013 3.676454 28 C 4.217590 4.697859 3.806900 4.769331 4.685515 29 C 4.521858 5.053483 4.347885 5.121484 5.139299 30 C 4.218842 4.367511 3.843107 4.414575 4.681713 31 C 3.563521 3.090530 2.553902 3.112150 3.644763 32 H 3.131930 4.459647 5.181405 6.616781 7.566025 33 H 1.081521 2.857830 3.534906 4.811597 5.839051 34 H 4.335970 2.641024 1.931134 2.514726 3.078178 35 H 4.880563 2.763631 2.165413 1.093049 2.160093 36 H 8.138728 5.719271 5.869327 4.950119 5.679202 37 H 8.627220 6.511612 6.807028 6.303952 7.043412 38 H 10.116521 8.304711 8.554894 8.274611 8.861855 39 H 8.650937 7.269066 6.959463 7.081236 7.203127 40 H 6.859393 5.126809 4.640984 4.613310 4.772137 41 H 3.896906 3.818953 2.739077 3.875389 3.820024 42 H 5.345472 6.098429 5.430804 6.173394 6.108632 43 H 4.874317 5.044108 4.688132 5.085064 5.398930 44 H 2.738722 1.091277 2.188683 2.812185 4.235754 45 H 3.312565 1.091479 2.178692 2.764589 4.187957 46 H 5.997304 4.197188 2.769114 2.164536 1.091942 47 H 6.785941 4.711035 3.502246 2.169954 1.092060 48 H 5.787809 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455081 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539751 4.939032 3.765012 2.455297 2.420997 25 C 4.155521 3.758542 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759899 10.323071 6.779285 27 C 4.887447 7.253960 6.587902 10.602167 7.421276 28 C 6.137514 8.538923 7.937887 11.949959 8.802701 29 C 6.574840 8.974085 8.561759 12.972713 9.575969 30 C 5.854059 8.178063 7.946993 12.753231 9.093312 31 C 4.505955 6.812639 6.585394 11.492645 7.752477 32 H 6.796848 8.031611 7.134238 9.002432 7.239998 33 H 5.689142 7.595936 7.198518 11.306322 8.075350 34 H 2.495769 4.251789 3.235782 7.130278 3.835123 35 H 2.120691 4.258423 4.328403 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817962 2.735487 2.724586 4.588732 2.160623 38 H 6.862040 5.069069 4.649683 2.673028 3.405687 39 H 6.185239 5.879290 4.636430 2.673536 3.405708 40 H 3.775729 4.026670 2.685353 4.598118 2.150419 41 H 4.926016 7.182860 6.340646 9.870765 6.988765 42 H 7.640074 10.040856 9.639957 13.998117 10.649516 43 H 6.487423 8.717767 8.630199 13.626598 9.850523 44 H 3.344533 5.071111 4.942013 9.817028 6.063107 45 H 2.570086 3.922068 3.503996 8.052589 4.427745 46 H 2.756713 4.791872 4.175190 8.555643 5.069995 47 H 2.695440 4.495017 4.396469 9.427645 5.581934 48 H 3.437630 5.711871 5.399784 10.230799 6.521906 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039250 9.088201 9.051438 7.958922 6.743598 27 C 8.741847 9.660649 9.427682 8.221735 7.128761 28 C 10.123722 11.046639 10.796267 9.572121 8.499449 29 C 10.855935 11.877899 11.756399 10.590689 9.437946 30 C 10.305135 11.424338 11.464034 10.394475 9.156300 31 C 8.941857 10.082089 10.177187 9.156403 7.889069 32 H 8.037845 8.492127 8.202425 7.416519 6.900992 33 H 9.087083 10.060620 10.124575 9.229586 8.163928 34 H 5.159270 6.045105 5.876341 4.760287 3.578647 35 H 6.797736 8.069424 8.394876 7.546081 6.169958 36 H 2.925089 4.245391 5.260855 5.279023 4.282768 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134847 8.768155 7.507108 6.515337 42 H 11.935323 12.947740 12.800232 11.615212 10.482616 43 H 11.012015 12.183256 12.308775 11.288470 10.018317 44 H 7.008922 8.169679 8.489814 7.733249 6.498575 45 H 5.362422 6.454162 6.740725 6.028587 4.845915 46 H 6.426908 7.412580 7.281962 6.126556 4.895076 47 H 6.781624 7.935119 8.076619 7.110919 5.798665 48 H 7.826558 8.927481 8.917207 7.806496 6.524545 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538747 5.469466 6.254148 7.026219 7.080620 33 H 3.040273 3.527283 3.895309 3.877567 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020734 4.064975 36 H 7.287523 8.327887 9.606346 10.008028 9.165492 37 H 8.326394 9.167675 10.531421 11.147405 10.472920 38 H 10.061814 10.679230 12.065372 12.865149 12.364967 39 H 8.196464 8.277233 9.579750 10.692852 10.636807 40 H 5.934671 6.204105 7.555367 8.545933 8.357393 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744273 3.987372 4.914038 4.965443 4.031951 45 H 3.457133 4.471220 5.688209 6.113001 5.416578 46 H 3.348279 3.695847 4.802803 5.519170 5.292192 47 H 4.008168 4.731926 5.658277 5.991894 5.437161 48 H 2.668166 3.178419 3.940010 4.283147 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384105 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434889 4.950619 4.913442 0.000000 35 H 2.795592 7.125433 4.725413 3.519431 0.000000 36 H 7.804262 8.852318 8.521381 5.292212 5.201297 37 H 9.091282 8.502418 9.252758 5.687998 6.804467 38 H 11.009223 9.259705 10.901082 7.068902 8.938561 39 H 9.471161 7.452777 9.514744 5.040339 8.089238 40 H 7.146301 6.508915 7.576538 2.788323 5.628611 41 H 3.371775 5.127261 4.112892 3.184806 4.515875 42 H 3.388295 7.785646 4.639529 6.936893 6.027645 43 H 2.134419 7.874685 3.947419 6.557148 4.532979 44 H 2.797415 5.164552 2.698681 3.628764 2.582693 45 H 4.098320 4.601375 3.800505 2.523076 3.094036 46 H 4.289824 7.314888 6.172610 2.630112 3.062831 47 H 4.443121 8.542950 6.760337 3.901389 2.515375 48 H 3.113503 7.776562 5.645944 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305754 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293376 4.959748 4.301510 0.000000 40 H 4.752432 4.297734 4.959515 2.479669 0.000000 41 H 8.259631 8.869256 10.176434 7.457842 5.543143 42 H 11.070237 12.230502 13.939288 11.678478 9.571310 43 H 9.653202 11.093977 13.090583 11.585150 9.263824 44 H 5.957492 7.007594 8.972055 8.262044 6.071117 45 H 4.828180 5.471260 7.275445 6.600949 4.537734 46 H 5.804943 6.862518 8.440012 6.354699 4.010013 47 H 5.388621 6.970208 8.868797 7.527590 5.132631 48 H 6.710727 8.106141 9.919346 8.072241 5.681527 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962654 4.503881 0.000000 45 H 4.552239 7.168348 6.065376 1.778310 0.000000 46 H 3.524328 6.482477 6.128971 4.755611 4.375892 47 H 4.897005 6.912711 6.021867 4.917774 4.847734 48 H 3.518096 5.185995 4.624892 4.443374 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117241024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000051 -0.000015 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2233 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3129 1476. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000115 -0.000003323 -0.000001451 2 9 -0.000001047 -0.000001335 -0.000000225 3 9 0.000001174 0.000003294 0.000001090 4 8 0.000000459 0.000000884 0.000000446 5 7 -0.000002505 0.000000748 0.000000977 6 7 -0.000002190 0.000001752 0.000001576 7 7 -0.000003197 0.000002195 0.000002027 8 7 0.000000648 -0.000001078 -0.000000771 9 7 0.000001202 0.000001184 0.000000066 10 6 -0.000002639 0.000002442 0.000001828 11 6 -0.000002750 0.000001394 0.000001451 12 6 -0.000001278 -0.000000357 0.000000208 13 6 -0.000000201 0.000000017 0.000000199 14 6 0.000000824 -0.000001114 -0.000000672 15 6 0.000001997 -0.000000898 -0.000000991 16 6 0.000000374 -0.000001583 -0.000000796 17 6 0.000000086 -0.000002783 -0.000001160 18 6 0.000000442 -0.000001740 -0.000000982 19 6 0.000001147 0.000000732 0.000000083 20 6 0.000000568 -0.000001071 -0.000000640 21 6 0.000000115 -0.000001680 -0.000000761 22 6 0.000000193 -0.000001075 -0.000000621 23 6 0.000000996 0.000000042 -0.000000173 24 6 0.000001294 0.000000817 -0.000000231 25 6 0.000001350 0.000000083 -0.000000344 26 6 0.000000082 0.000000440 0.000000049 27 6 0.000000624 0.000001653 0.000000614 28 6 0.000000702 0.000002122 0.000000614 29 6 0.000000246 0.000001413 0.000000521 30 6 -0.000000362 0.000000177 0.000000260 31 6 -0.000000438 -0.000000275 -0.000000048 32 1 -0.000003059 0.000003186 0.000002371 33 1 -0.000002702 0.000000993 0.000001244 34 1 0.000000505 0.000000677 -0.000000025 35 1 0.000000168 -0.000001873 -0.000000911 36 1 -0.000000037 -0.000003691 -0.000001585 37 1 -0.000000437 -0.000002587 -0.000001002 38 1 -0.000000114 -0.000001574 -0.000000633 39 1 0.000001960 0.000001631 0.000000132 40 1 0.000001626 0.000000600 -0.000000245 41 1 0.000000981 0.000002318 0.000000706 42 1 0.000000288 0.000001767 0.000000706 43 1 -0.000000809 -0.000000394 0.000000082 44 1 -0.000002027 -0.000000947 0.000000135 45 1 -0.000001686 -0.000000680 0.000000224 46 1 0.000002530 -0.000000154 -0.000000852 47 1 0.000002558 -0.000001730 -0.000001533 48 1 0.000002224 -0.000000622 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000065 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 4.91D-11 DEPred=-1.57D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00268 0.00290 0.00370 0.00691 Eigenvalues --- 0.00835 0.00999 0.01298 0.01375 0.01642 Eigenvalues --- 0.01728 0.01813 0.01915 0.02095 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02198 0.02203 Eigenvalues --- 0.02210 0.02215 0.02226 0.02233 0.02242 Eigenvalues --- 0.02261 0.02268 0.02274 0.02295 0.02439 Eigenvalues --- 0.02491 0.02669 0.03089 0.03773 0.04544 Eigenvalues --- 0.04898 0.05122 0.05317 0.05458 0.05557 Eigenvalues --- 0.05664 0.05967 0.06688 0.06865 0.07281 Eigenvalues --- 0.07713 0.08453 0.08638 0.09489 0.12750 Eigenvalues --- 0.14958 0.15559 0.15910 0.15951 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16020 0.16036 0.16200 0.17163 0.17439 Eigenvalues --- 0.18898 0.19813 0.21435 0.21999 0.22056 Eigenvalues --- 0.22836 0.22943 0.23281 0.23630 0.24058 Eigenvalues --- 0.24604 0.24758 0.24888 0.24916 0.25009 Eigenvalues --- 0.25117 0.25299 0.25914 0.26240 0.26803 Eigenvalues --- 0.28197 0.29394 0.29709 0.30536 0.31320 Eigenvalues --- 0.33206 0.34166 0.34379 0.34571 0.34590 Eigenvalues --- 0.34703 0.34876 0.34965 0.35399 0.35443 Eigenvalues --- 0.35495 0.35511 0.35545 0.35589 0.35648 Eigenvalues --- 0.35708 0.35805 0.36098 0.36321 0.37590 Eigenvalues --- 0.38811 0.39476 0.40159 0.42360 0.42561 Eigenvalues --- 0.43116 0.43833 0.45832 0.46078 0.46526 Eigenvalues --- 0.46897 0.46949 0.47181 0.47408 0.47675 Eigenvalues --- 0.48047 0.49244 0.50367 0.51627 0.52457 Eigenvalues --- 0.53135 0.53624 0.54152 0.56394 0.60131 Eigenvalues --- 0.65044 0.68521 1.30582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.69341891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54838629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 0.00000 0.00000 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 0.00000 0.00001 0.00001 1.22661 D6 -0.89399 -0.00000 0.00000 0.00001 0.00001 -0.89398 D7 -2.99176 0.00000 0.00000 0.00001 0.00001 -2.99174 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00000 -0.00000 3.08405 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00787 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 0.00000 0.00000 0.00001 0.00001 -3.07848 D13 0.07125 0.00000 0.00000 0.00000 0.00000 0.07125 D14 -1.57553 -0.00000 0.00000 -0.00001 -0.00001 -1.57554 D15 2.56948 -0.00000 0.00000 -0.00002 -0.00002 2.56946 D16 0.51650 -0.00000 0.00000 -0.00002 -0.00002 0.51648 D17 1.48813 -0.00000 0.00000 -0.00002 -0.00002 1.48811 D18 -0.65005 -0.00000 0.00000 -0.00002 -0.00002 -0.65007 D19 -2.70303 -0.00000 0.00000 -0.00002 -0.00002 -2.70305 D20 -0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D27 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14096 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.102076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.944624 6.662048 2 9 0 -2.015811 10.801274 2.890767 3 9 0 2.345743 9.537572 -0.061193 4 8 0 1.107309 8.410635 4.436699 5 7 0 1.135645 11.166843 5.059071 6 7 0 2.179996 10.896493 5.867485 7 7 0 2.709463 12.546095 4.417486 8 7 0 -0.482220 7.355789 6.490056 9 7 0 3.711452 4.228834 12.043202 10 6 0 3.096585 11.747751 5.447588 11 6 0 1.470249 12.146286 4.199435 12 6 0 -0.086479 10.391522 5.136530 13 6 0 -0.045269 9.172135 4.180291 14 6 0 -1.329634 8.305968 4.364292 15 6 0 -1.301520 7.077260 3.445365 16 6 0 -1.462137 7.859055 5.796983 17 6 0 -2.194847 7.254624 8.034003 18 6 0 -0.875711 7.013217 7.768942 19 6 0 2.937652 4.701828 11.323413 20 6 0 0.107758 6.425902 8.697056 21 6 0 -0.142610 6.375349 10.074516 22 6 0 0.779789 5.807976 10.939363 23 6 0 1.975773 5.288798 10.429596 24 6 0 2.242269 5.341774 9.057271 25 6 0 1.310324 5.908226 8.200324 26 6 0 0.058546 9.665423 2.742074 27 6 0 1.172721 9.356786 1.962737 28 6 0 1.261832 9.847916 0.669266 29 6 0 0.281017 10.645951 0.102852 30 6 0 -0.835395 10.960045 0.871432 31 6 0 -0.924257 10.467944 2.162700 32 1 0 4.075231 11.799002 5.903092 33 1 0 0.787090 12.529971 3.453938 34 1 0 0.981003 7.981522 5.302115 35 1 0 -2.195643 8.925351 4.117009 36 1 0 -2.751471 7.049435 8.936291 37 1 0 -1.056471 6.797130 10.478924 38 1 0 0.584943 5.771929 12.005124 39 1 0 3.171362 4.938459 8.670644 40 1 0 1.505959 5.946954 7.135024 41 1 0 1.964463 8.741308 2.369791 42 1 0 0.393639 11.009096 -0.911522 43 1 0 -1.635857 11.580337 0.485813 44 1 0 -0.933751 11.037851 4.901426 45 1 0 -0.172733 10.050789 6.169868 46 1 0 -0.412632 6.478403 3.654133 47 1 0 -2.188526 6.461722 3.609468 48 1 0 -1.281081 7.383856 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824976 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662370 4.225983 4.799452 0.000000 5 N 5.454545 3.842767 5.507810 2.825745 0.000000 6 N 5.983013 5.145358 6.084683 3.062237 1.348069 7 N 7.641318 5.263410 5.407594 4.435008 2.188806 8 N 2.555611 5.213267 7.461664 2.802781 4.380564 9 N 9.344183 12.639841 13.287747 9.062445 10.175895 10 C 7.256629 5.793940 5.982919 4.014407 2.081751 11 C 6.585829 3.959076 5.071965 3.760732 1.345452 12 C 4.073027 2.988924 5.801832 2.416362 1.449383 13 C 4.022403 2.863564 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722938 3.832241 5.625976 2.926276 5.026780 16 C 1.734530 4.172445 7.185791 2.959167 4.270182 17 C 1.717148 6.250093 9.558295 5.018087 5.936990 18 C 2.539683 6.280589 8.835222 4.121771 5.351781 19 C 8.189206 11.526038 12.383215 8.033196 9.180720 20 C 3.984725 7.574062 9.560230 4.805093 6.063663 21 C 4.697107 8.643145 10.905235 6.122881 7.053159 22 C 6.072069 9.875642 11.720680 7.011829 7.963788 23 C 6.755771 10.156479 11.324558 6.812849 8.006233 24 C 6.293485 9.271632 10.038019 5.661779 7.151339 25 C 4.977499 7.949622 9.082781 4.524173 6.127890 26 C 5.240017 2.369646 3.620210 2.355026 2.963593 27 C 6.417388 3.621397 2.346265 2.649522 3.586777 28 C 7.575363 4.072701 1.343409 4.035244 4.585399 29 C 7.800295 3.615524 2.349150 4.945869 5.056266 30 C 6.866672 2.344419 3.607334 4.794238 4.632935 31 C 5.546910 1.353764 4.062536 3.678430 3.622240 32 H 8.060432 6.868068 6.608925 4.737077 3.123005 33 H 6.736573 3.340929 4.872371 4.247033 2.134493 34 H 4.172151 4.769328 5.748815 0.974185 3.198320 35 H 2.833384 2.248354 6.201320 3.358069 4.124227 36 H 2.453230 7.153031 10.636124 6.081890 6.862620 37 H 4.418210 8.633287 11.409608 6.617691 7.298944 38 H 6.771838 10.729853 12.762308 8.032229 8.812266 39 H 7.120624 9.730690 9.903457 5.851719 7.482003 40 H 4.918030 7.347177 8.085995 3.675542 5.629739 41 H 6.583252 4.511924 2.586328 2.261894 3.715157 42 H 8.832766 4.506222 2.588272 5.988721 6.018591 43 H 7.288752 2.556385 4.508353 5.760336 5.363478 44 H 4.097092 2.295554 6.134615 3.359190 2.079397 45 H 3.530496 3.835710 6.740344 2.707856 2.047267 46 H 4.207412 4.673342 5.547143 2.579952 5.133468 47 H 3.480981 4.402053 6.595014 3.917282 5.940507 48 H 4.618750 3.530185 4.882204 3.304292 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473430 6.435967 0.000000 9 N 9.216426 11.328387 7.629034 0.000000 10 C 1.319504 1.359532 5.760549 10.020694 0.000000 11 C 2.201843 1.320244 5.657556 11.368100 2.088464 12 C 2.434378 3.602291 3.347286 10.005255 3.473905 13 C 3.282048 4.362158 2.970700 10.018710 4.255713 14 C 4.613882 5.856263 2.477867 10.049937 5.710588 15 C 5.707378 6.851362 3.165277 10.352112 6.720545 16 C 4.743009 6.424454 1.301486 8.885932 6.002165 17 C 6.090669 8.070385 2.308050 7.753286 7.407901 18 C 5.294593 7.395842 1.381209 6.860332 6.601791 19 C 8.289454 10.453536 6.488479 1.157837 9.175817 20 C 5.682150 7.908247 2.466498 5.386131 6.914783 21 C 6.598057 8.843892 3.731615 4.830843 7.795099 22 C 7.319667 9.573964 4.876958 3.508104 8.414753 23 C 7.231929 9.452626 5.082731 2.596118 8.233754 24 C 6.405741 8.581849 4.250846 3.508976 7.402447 25 C 5.575058 7.767160 2.869437 4.832544 6.698384 26 C 3.972943 4.258244 4.435562 11.375904 4.570075 27 C 4.316521 4.308023 5.219142 11.591239 4.643507 28 C 5.381823 4.839934 6.567649 12.920570 5.459675 29 C 6.074527 5.303203 7.225239 13.982818 6.140650 30 C 5.835852 5.258904 6.684634 13.812728 6.084583 31 C 4.852368 4.754650 5.348543 12.571420 5.347482 32 H 2.099454 2.151859 6.391951 9.754011 1.080675 33 H 3.230116 2.150396 6.131992 12.297814 3.149647 34 H 3.202230 4.960390 1.985893 8.184148 4.322191 35 H 5.108403 6.104109 3.321250 10.944203 6.143620 36 H 6.966834 8.969653 3.350734 7.705716 8.273149 37 H 6.967414 9.163728 4.068529 5.637038 8.189681 38 H 8.153279 10.391111 5.836388 3.486782 9.220634 39 H 6.658729 8.728049 4.893578 3.488468 7.533933 40 H 5.153534 7.237548 2.520646 5.648570 6.247142 41 H 4.114017 4.384574 4.988237 10.816158 4.448959 42 H 7.011326 6.010302 8.300430 14.993488 6.949087 43 H 6.632554 5.939070 7.431596 14.704134 6.858808 44 H 3.263230 3.972658 4.035494 10.906218 4.128664 45 H 2.518329 4.195766 2.731543 9.136635 3.753640 46 H 5.580337 6.866373 2.969362 9.614838 6.580055 47 H 6.621919 7.852565 3.465346 10.532017 7.697609 48 H 6.029986 6.830433 4.170211 11.310412 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956692 2.519005 1.506616 2.483366 17 C 7.215621 4.762425 4.811302 3.914166 4.678151 18 C 6.677821 4.354931 4.269540 3.669999 4.344967 19 C 10.407894 8.932833 8.938996 8.923503 9.256182 20 C 7.403227 5.333031 5.288325 4.936961 5.476367 21 C 8.391758 6.365258 6.524828 6.143531 6.766196 22 C 9.277798 7.445280 7.594955 7.343105 7.880542 23 C 9.278771 7.635917 7.630120 7.537701 7.919516 24 C 8.396188 6.804061 6.609798 6.600681 6.860310 25 C 7.412562 5.606946 5.352700 5.237718 5.549596 26 C 3.204916 2.506327 1.524001 2.531156 3.007156 27 C 3.587848 3.567804 2.536758 3.624012 3.676451 28 C 4.217587 4.697861 3.806900 4.769330 4.685512 29 C 4.521866 5.053484 4.347885 5.121483 5.139296 30 C 4.218859 4.367511 3.843107 4.414574 4.681711 31 C 3.563535 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181409 6.616778 7.566025 33 H 1.081521 2.857832 3.534894 4.811597 5.839043 34 H 4.335956 2.641029 1.931135 2.514721 3.078169 35 H 4.880572 2.763631 2.165413 1.093049 2.160093 36 H 8.138710 5.719258 5.869320 4.950118 5.679208 37 H 8.627269 6.511660 6.807052 6.303962 7.043400 38 H 10.116569 8.304760 8.554916 8.274616 8.861835 39 H 8.650910 7.269070 6.959453 7.081225 7.203102 40 H 6.859349 5.126795 4.640964 4.613295 4.772119 41 H 3.896886 3.818955 2.739077 3.875388 3.820021 42 H 5.345482 6.098430 5.430803 6.173393 6.108630 43 H 4.874339 5.044108 4.688131 5.085063 5.398928 44 H 2.738729 1.091277 2.188683 2.812191 4.235758 45 H 3.312567 1.091479 2.178692 2.764583 4.187953 46 H 5.997290 4.197187 2.769113 2.164536 1.091942 47 H 6.785938 4.711034 3.502245 2.169953 1.092060 48 H 5.787806 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501997 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487136 3.722536 1.400320 26 C 3.861077 6.236525 5.759899 10.323076 6.779287 27 C 4.887445 7.253956 6.587899 10.602163 7.421273 28 C 6.137512 8.538919 7.937884 11.949955 8.802697 29 C 6.574838 8.974082 8.561758 12.972713 9.575968 30 C 5.854058 8.178061 7.946994 12.753237 9.093315 31 C 4.505954 6.812637 6.585396 11.492653 7.752481 32 H 6.796830 8.031565 7.134211 9.002435 7.239978 33 H 5.689142 7.595935 7.198524 11.306342 8.075360 34 H 2.495762 4.251778 3.235775 7.130280 3.835119 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817969 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026678 2.685354 4.598117 2.150419 41 H 4.926013 7.182854 6.340640 9.870757 6.988758 42 H 7.640072 10.040853 9.639956 13.998116 10.649515 43 H 6.487422 8.717765 8.630201 13.626607 9.850528 44 H 3.344542 5.071115 4.942033 9.817070 6.063136 45 H 2.570079 3.922050 3.504006 8.052633 4.427771 46 H 2.756713 4.791875 4.175179 8.555610 5.069974 47 H 2.695440 4.495024 4.396458 9.427612 5.581913 48 H 3.437629 5.711875 5.399777 10.230774 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088214 9.051442 7.958914 6.743588 27 C 8.741855 9.660656 9.427679 8.221720 7.128745 28 C 10.123730 11.046645 10.796263 9.572105 8.499432 29 C 10.855947 11.877910 11.756399 10.590676 9.437932 30 C 10.305152 11.424354 11.464040 10.394467 9.156290 31 C 8.941876 10.082107 10.177195 9.156398 7.889061 32 H 8.037847 8.492135 8.202421 7.416494 6.900959 33 H 9.087122 10.060659 10.124592 9.229576 8.163913 34 H 5.159275 6.045111 5.876342 4.760280 3.578635 35 H 6.797746 8.069433 8.394879 7.546078 6.169953 36 H 2.925081 4.245387 5.260859 5.279033 4.282778 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330685 9.134849 8.768147 7.507090 6.515318 42 H 11.935335 12.947750 12.800231 11.615197 10.482601 43 H 11.012035 12.183276 12.308783 11.288465 10.018309 44 H 7.008972 8.169731 8.489853 7.733269 6.498589 45 H 5.362466 6.454211 6.740765 6.028611 4.845930 46 H 6.426885 7.412551 7.281932 6.126527 4.895052 47 H 6.781598 7.935089 8.076588 7.110892 5.798643 48 H 7.826544 8.927463 8.917184 7.806472 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538769 5.469496 6.254190 7.026263 7.080657 33 H 3.040257 3.527250 3.895279 3.877553 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020733 4.064975 36 H 7.287518 8.327881 9.606341 10.008024 9.165488 37 H 8.326417 9.167693 10.531439 11.147429 10.472948 38 H 10.061834 10.679243 12.065385 12.865168 12.364991 39 H 8.196447 8.277210 9.579724 10.692829 10.636790 40 H 5.934646 6.204076 7.555337 8.545905 8.357368 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471223 5.688212 6.113001 5.416576 46 H 3.348277 3.695843 4.802799 5.519167 5.292190 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668165 3.178417 3.940008 4.283144 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384131 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950613 4.913425 0.000000 35 H 2.795592 7.125435 4.725425 3.519427 0.000000 36 H 7.804258 8.852262 8.521378 5.292201 5.201297 37 H 9.091311 8.502431 9.252817 5.688009 6.804485 38 H 11.009249 9.259726 10.901137 7.068911 8.938574 39 H 9.471147 7.452742 9.514716 5.040327 8.089230 40 H 7.146279 6.508862 7.576496 2.788298 5.628599 41 H 3.371775 5.127285 4.112852 3.184806 4.515875 42 H 3.388295 7.785694 4.639516 6.936892 6.027644 43 H 2.134419 7.874723 3.947435 6.557148 4.532978 44 H 2.797410 5.164552 2.698692 3.628771 2.582700 45 H 4.098317 4.601371 3.800511 2.523087 3.094028 46 H 4.289822 7.314883 6.172592 2.630101 3.062831 47 H 4.443121 8.542946 6.760334 3.901379 2.515375 48 H 3.113502 7.776571 5.645935 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959514 2.479668 0.000000 41 H 8.259624 8.869268 10.176440 7.457815 5.543112 42 H 11.070233 12.230525 13.939307 11.678453 9.571282 43 H 9.653199 11.094009 13.090611 11.585135 9.263802 44 H 5.957491 7.007658 8.972118 8.262054 6.071110 45 H 4.828158 5.471312 7.275502 6.600967 4.537730 46 H 5.804950 6.862499 8.439983 6.354669 4.009991 47 H 5.388632 6.970184 8.868764 7.527564 5.132616 48 H 6.710733 8.106133 9.919328 8.072214 5.681506 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524324 6.482473 6.128969 4.755615 4.375890 47 H 4.897002 6.912708 6.021867 4.917780 4.847728 48 H 3.518094 5.185992 4.624891 4.443376 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117558275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000059 0.000006 -0.000000 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1361 734. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000042 -0.000003161 -0.000001411 2 9 -0.000000985 -0.000001401 -0.000000309 3 9 0.000001226 0.000003269 0.000001062 4 8 0.000000652 0.000000996 0.000000183 5 7 -0.000002323 0.000001106 0.000001154 6 7 -0.000002098 0.000001326 0.000001304 7 7 -0.000003451 0.000002644 0.000002374 8 7 0.000000789 -0.000001009 -0.000000235 9 7 0.000001189 0.000001256 0.000000124 10 6 -0.000002769 0.000002290 0.000001706 11 6 -0.000002608 0.000000994 0.000001140 12 6 -0.000001338 -0.000000281 0.000000328 13 6 -0.000000180 -0.000000067 0.000000164 14 6 0.000000838 -0.000000975 -0.000000730 15 6 0.000001932 -0.000000919 -0.000000978 16 6 0.000000130 -0.000001903 -0.000000908 17 6 0.000000177 -0.000003157 -0.000001413 18 6 0.000000478 -0.000001569 -0.000000967 19 6 0.000001372 0.000000544 0.000000179 20 6 0.000000498 -0.000001027 -0.000000528 21 6 0.000000097 -0.000001615 -0.000000981 22 6 0.000000120 -0.000000978 -0.000000548 23 6 0.000000852 0.000000147 -0.000000285 24 6 0.000001344 0.000000744 -0.000000404 25 6 0.000001235 0.000000062 -0.000000288 26 6 0.000000036 0.000000582 0.000000150 27 6 0.000000810 0.000001574 0.000000454 28 6 0.000000612 0.000002158 0.000000672 29 6 0.000000228 0.000001421 0.000000558 30 6 -0.000000288 0.000000157 0.000000266 31 6 -0.000000642 -0.000000018 -0.000000125 32 1 -0.000003045 0.000003173 0.000002347 33 1 -0.000002749 0.000000999 0.000001285 34 1 0.000000499 0.000000561 0.000000169 35 1 0.000000143 -0.000001821 -0.000000889 36 1 -0.000000012 -0.000003693 -0.000001606 37 1 -0.000000383 -0.000002557 -0.000000994 38 1 -0.000000078 -0.000001538 -0.000000571 39 1 0.000001955 0.000001603 0.000000155 40 1 0.000001625 0.000000559 -0.000000244 41 1 0.000000988 0.000002263 0.000000723 42 1 0.000000284 0.000001769 0.000000723 43 1 -0.000000763 -0.000000402 0.000000100 44 1 -0.000002107 -0.000000975 0.000000146 45 1 -0.000001653 -0.000000637 0.000000300 46 1 0.000002564 -0.000000167 -0.000000825 47 1 0.000002546 -0.000001725 -0.000001535 48 1 0.000002208 -0.000000599 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000082 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= -1.36D-11 DEPred=-2.10D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 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 --- 0.00157 0.00279 0.00338 0.00391 0.00686 Eigenvalues --- 0.00784 0.00991 0.01316 0.01370 0.01651 Eigenvalues --- 0.01760 0.01819 0.01923 0.02091 0.02102 Eigenvalues --- 0.02151 0.02160 0.02194 0.02198 0.02204 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02260 0.02268 0.02272 0.02293 0.02435 Eigenvalues --- 0.02490 0.02768 0.03088 0.03836 0.04536 Eigenvalues --- 0.04860 0.05101 0.05290 0.05471 0.05565 Eigenvalues --- 0.05665 0.05959 0.06678 0.06821 0.07382 Eigenvalues --- 0.07706 0.08446 0.08637 0.09489 0.12705 Eigenvalues --- 0.14875 0.15519 0.15893 0.15950 0.15985 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16009 Eigenvalues --- 0.16020 0.16036 0.16209 0.17137 0.17433 Eigenvalues --- 0.18936 0.19698 0.21332 0.21988 0.22035 Eigenvalues --- 0.22748 0.22933 0.23295 0.23613 0.24099 Eigenvalues --- 0.24609 0.24769 0.24821 0.24930 0.25012 Eigenvalues --- 0.25108 0.25263 0.25923 0.26215 0.26929 Eigenvalues --- 0.28156 0.29395 0.29741 0.30585 0.31445 Eigenvalues --- 0.33200 0.34221 0.34405 0.34579 0.34597 Eigenvalues --- 0.34715 0.34877 0.34974 0.35396 0.35441 Eigenvalues --- 0.35495 0.35514 0.35543 0.35589 0.35655 Eigenvalues --- 0.35725 0.35807 0.36102 0.36320 0.37443 Eigenvalues --- 0.38964 0.39345 0.40240 0.42472 0.42571 Eigenvalues --- 0.43168 0.43786 0.45837 0.46074 0.46579 Eigenvalues --- 0.46948 0.46990 0.47118 0.47482 0.47676 Eigenvalues --- 0.48051 0.49300 0.50336 0.51612 0.52489 Eigenvalues --- 0.53072 0.53638 0.54156 0.56307 0.60136 Eigenvalues --- 0.64895 0.68300 1.30683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.39149230D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57053704D-03 Quartic linear search produced a step of -0.30769. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 -0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.102453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.944642 6.662051 2 9 0 -2.015811 10.801271 2.890769 3 9 0 2.345745 9.537583 -0.061193 4 8 0 1.107315 8.410637 4.436698 5 7 0 1.135637 11.166846 5.059073 6 7 0 2.179994 10.896495 5.867479 7 7 0 2.709445 12.546109 4.417486 8 7 0 -0.482220 7.355776 6.490052 9 7 0 3.711445 4.228825 12.043204 10 6 0 3.096577 11.747760 5.447581 11 6 0 1.470232 12.146293 4.199439 12 6 0 -0.086482 10.391517 5.136532 13 6 0 -0.045267 9.172132 4.180290 14 6 0 -1.329628 8.305960 4.364288 15 6 0 -1.301505 7.077250 3.445363 16 6 0 -1.462135 7.859049 5.796979 17 6 0 -2.194841 7.254641 8.034006 18 6 0 -0.875710 7.013217 7.768941 19 6 0 2.937645 4.701820 11.323414 20 6 0 0.107757 6.425899 8.697055 21 6 0 -0.142601 6.375369 10.074518 22 6 0 0.779797 5.807995 10.939366 23 6 0 1.975769 5.288792 10.429596 24 6 0 2.242255 5.341743 9.057269 25 6 0 1.310312 5.908198 8.200321 26 6 0 0.058548 9.665424 2.742074 27 6 0 1.172723 9.356791 1.962736 28 6 0 1.261833 9.847923 0.669267 29 6 0 0.281018 10.645959 0.102855 30 6 0 -0.835395 10.960049 0.871435 31 6 0 -0.924257 10.467945 2.162702 32 1 0 4.075225 11.799013 5.903080 33 1 0 0.787067 12.529979 3.453948 34 1 0 0.981007 7.981516 5.302109 35 1 0 -2.195639 8.925338 4.117000 36 1 0 -2.751463 7.049463 8.936298 37 1 0 -1.056452 6.797171 10.478927 38 1 0 0.584959 5.771967 12.005129 39 1 0 3.171338 4.938409 8.670640 40 1 0 1.505939 5.946908 7.135019 41 1 0 1.964466 8.741313 2.369789 42 1 0 0.393640 11.009106 -0.911519 43 1 0 -1.635858 11.580341 0.485818 44 1 0 -0.933759 11.037841 4.901432 45 1 0 -0.172732 10.050780 6.169870 46 1 0 -0.412615 6.478397 3.654137 47 1 0 -2.188508 6.461709 3.609464 48 1 0 -1.281062 7.383844 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824963 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662369 4.225984 4.799452 0.000000 5 N 5.454525 3.842761 5.507811 2.825745 0.000000 6 N 5.982998 5.145353 6.084675 3.062232 1.348069 7 N 7.641296 5.263399 5.407595 4.435010 2.188806 8 N 2.555611 5.213269 7.461667 2.802787 4.380572 9 N 9.344183 12.639841 13.287757 9.062449 10.175903 10 C 7.256612 5.793932 5.982911 4.014404 2.081751 11 C 6.585804 3.959065 5.071970 3.760734 1.345452 12 C 4.073006 2.988924 5.801834 2.416361 1.449382 13 C 4.022395 2.863565 4.882691 1.405014 2.479047 14 C 2.842273 2.978033 5.883039 2.440264 3.839912 15 C 3.722952 3.832250 5.625976 2.926273 5.026779 16 C 1.734530 4.172444 7.185792 2.959170 4.270180 17 C 1.717148 6.250082 9.558295 5.018087 5.936974 18 C 2.539682 6.280585 8.835224 4.121773 5.351778 19 C 8.189206 11.526038 12.383224 8.033200 9.180727 20 C 3.984725 7.574060 9.560235 4.805096 6.063665 21 C 4.697106 8.643135 10.905233 6.122877 7.053143 22 C 6.072068 9.875634 11.720679 7.011826 7.963777 23 C 6.755771 10.156479 11.324565 6.812853 8.006239 24 C 6.293484 9.271639 10.038034 5.661791 7.151363 25 C 4.977498 7.949629 9.082796 4.524188 6.127914 26 C 5.240010 2.369647 3.620210 2.355027 2.963591 27 C 6.417383 3.621397 2.346265 2.649523 3.586778 28 C 7.575359 4.072701 1.343409 4.035245 4.585399 29 C 7.800289 3.615524 2.349150 4.945869 5.056263 30 C 6.866663 2.344419 3.607334 4.794238 4.632930 31 C 5.546900 1.353764 4.062536 3.678431 3.622236 32 H 8.060418 6.868059 6.608913 4.737073 3.123005 33 H 6.736546 3.340917 4.872384 4.247038 2.134494 34 H 4.172150 4.769329 5.748814 0.974185 3.198328 35 H 2.833382 2.248356 6.201315 3.358069 4.124229 36 H 2.453231 7.153019 10.636124 6.081889 6.862599 37 H 4.418209 8.633269 11.409599 6.617681 7.298913 38 H 6.771837 10.729840 12.762303 8.032222 8.812245 39 H 7.120624 9.730703 9.903480 5.851737 7.482039 40 H 4.918029 7.347191 8.086018 3.675568 5.629780 41 H 6.583249 4.511924 2.586329 2.261894 3.715160 42 H 8.832759 4.506222 2.588271 5.988722 6.018588 43 H 7.288741 2.556385 4.508353 5.760336 5.363472 44 H 4.097062 2.295554 6.134620 3.359190 2.079397 45 H 3.530475 3.835711 6.740344 2.707854 2.047267 46 H 4.207425 4.673351 5.547148 2.579949 5.133466 47 H 3.481002 4.402062 6.595012 3.917281 5.940507 48 H 4.618762 3.530199 4.882200 3.304287 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473440 6.435977 0.000000 9 N 9.216439 11.328406 7.629033 0.000000 10 C 1.319504 1.359532 5.760561 10.020713 0.000000 11 C 2.201843 1.320244 5.657563 11.368112 2.088465 12 C 2.434378 3.602291 3.347289 10.005255 3.473904 13 C 3.282045 4.362157 2.970703 10.018712 4.255710 14 C 4.613881 5.856262 2.477866 10.049935 5.710587 15 C 5.707373 6.851361 3.165270 10.352104 6.720540 16 C 4.743010 6.424453 1.301486 8.885931 6.002167 17 C 6.090659 8.070370 2.308050 7.753286 7.407890 18 C 5.294594 7.395841 1.381209 6.860332 6.601793 19 C 8.289467 10.453553 6.488479 1.157837 9.175835 20 C 5.682156 7.908253 2.466498 5.386131 6.914791 21 C 6.598045 8.843879 3.731613 4.830843 7.795089 22 C 7.319660 9.573956 4.876957 3.508105 8.414748 23 C 7.231940 9.452640 5.082730 2.596118 8.233770 24 C 6.405771 8.581884 4.250846 3.508976 7.402484 25 C 5.575088 7.767192 2.869438 4.832544 6.698419 26 C 3.972937 4.258240 4.435565 11.375908 4.570067 27 C 4.316515 4.308023 5.219146 11.591246 4.643500 28 C 5.381815 4.839931 6.567652 12.920577 5.459666 29 C 6.074518 5.303195 7.225242 13.982824 6.140638 30 C 5.835843 5.258893 6.684637 13.812732 6.084571 31 C 4.852361 4.754640 5.348546 12.571423 5.347473 32 H 2.099454 2.151859 6.391964 9.754035 1.080675 33 H 3.230116 2.150396 6.131998 12.297824 3.149647 34 H 3.202236 4.960400 1.985898 8.184152 4.322198 35 H 5.108405 6.104107 3.321251 10.944204 6.143620 36 H 6.966820 8.969632 3.350733 7.705715 8.273133 37 H 6.967388 9.163696 4.068527 5.637038 8.189654 38 H 8.153262 10.391091 5.836386 3.486783 9.220617 39 H 6.658773 8.728102 4.893579 3.488468 7.533987 40 H 5.153583 7.237601 2.520648 5.648571 6.247197 41 H 4.114013 4.384579 4.988241 10.816165 4.448955 42 H 7.011316 6.010293 8.300433 14.993495 6.949074 43 H 6.632545 5.939056 7.431598 14.704136 6.858795 44 H 3.263232 3.972657 4.035493 10.906215 4.128665 45 H 2.518331 4.195766 2.731546 9.136632 3.753642 46 H 5.580330 6.866373 2.969351 9.614826 6.580050 47 H 6.621916 7.852564 3.465337 10.532008 7.697606 48 H 6.029980 6.830431 4.170204 11.310403 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550839 1.534582 0.000000 16 C 5.434277 2.956688 2.519005 1.506616 2.483366 17 C 7.215603 4.762408 4.811296 3.914166 4.678158 18 C 6.677817 4.354924 4.269539 3.669998 4.344965 19 C 10.407905 8.932833 8.938997 8.923502 9.256174 20 C 7.403229 5.333027 5.288325 4.936960 5.476363 21 C 8.391742 6.365241 6.524820 6.143528 6.766194 22 C 9.277787 7.445266 7.594949 7.343102 7.880539 23 C 9.278779 7.635916 7.630121 7.537700 7.919509 24 C 8.396214 6.804072 6.609807 6.600681 6.860299 25 C 7.412588 5.606958 5.352710 5.237718 5.549585 26 C 3.204914 2.506327 1.524001 2.531157 3.007158 27 C 3.587851 3.567805 2.536758 3.624011 3.676451 28 C 4.217588 4.697862 3.806900 4.769330 4.685514 29 C 4.521862 5.053485 4.347885 5.121483 5.139302 30 C 4.218851 4.367511 3.843107 4.414576 4.681719 31 C 3.563527 3.090530 2.553902 3.112151 3.644770 32 H 3.131930 4.459646 5.181406 6.616777 7.566019 33 H 1.081521 2.857832 3.534896 4.811596 5.839046 34 H 4.335964 2.641032 1.931135 2.514718 3.078159 35 H 4.880569 2.763634 2.165413 1.093049 2.160093 36 H 8.138687 5.719237 5.869313 4.950119 5.679218 37 H 8.627236 6.511632 6.807038 6.303958 7.043402 38 H 10.116548 8.304739 8.554906 8.274613 8.861834 39 H 8.650953 7.269091 6.959468 7.081226 7.203088 40 H 6.859393 5.126821 4.640984 4.613297 4.772103 41 H 3.896893 3.818957 2.739077 3.875386 3.820017 42 H 5.345478 6.098430 5.430804 6.173394 6.108635 43 H 4.874329 5.044107 4.688132 5.085064 5.398938 44 H 2.738728 1.091277 2.188683 2.812189 4.235759 45 H 3.312567 1.091479 2.178691 2.764585 4.187952 46 H 5.997291 4.197185 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169953 1.092060 48 H 5.787806 4.239954 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861077 6.236520 5.759898 10.323079 6.779288 27 C 4.887445 7.253954 6.587900 10.602169 7.421276 28 C 6.137512 8.538917 7.937885 11.949962 8.802700 29 C 6.574838 8.974078 8.561758 12.972718 9.575970 30 C 5.854057 8.178054 7.946993 12.753240 9.093316 31 C 4.505954 6.812630 6.585394 11.492656 7.752481 32 H 6.796832 8.031557 7.134216 9.002458 7.239990 33 H 5.689138 7.595914 7.198518 11.306351 8.075360 34 H 2.495763 4.251779 3.235777 7.130284 3.835123 35 H 2.120691 4.258423 4.328405 9.804138 5.703485 36 H 3.489000 1.079841 2.209635 6.601190 2.936189 37 H 4.817967 2.735480 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775724 4.026676 2.685353 4.598118 2.150419 41 H 4.926014 7.182854 6.340643 9.870764 6.988763 42 H 7.640072 10.040850 9.639956 13.998121 10.649517 43 H 6.487421 8.717758 8.630198 13.626609 9.850527 44 H 3.344533 5.071090 4.942021 9.817066 6.063128 45 H 2.570076 3.922031 3.503997 8.052629 4.427765 46 H 2.756712 4.791882 4.175176 8.555599 5.069967 47 H 2.695441 4.495036 4.396458 9.427602 5.581908 48 H 3.437630 5.711881 5.399776 10.230765 6.521887 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039257 9.088210 9.051445 7.958924 6.743599 27 C 8.741851 9.660653 9.427684 8.221733 7.128758 28 C 10.123725 11.046643 10.796269 9.572119 8.499445 29 C 10.855941 11.877906 11.756403 10.590688 9.437944 30 C 10.305144 11.424348 11.464042 10.394478 9.156300 31 C 8.941867 10.082101 10.177196 9.156407 7.889071 32 H 8.037840 8.492133 8.202442 7.416537 6.900998 33 H 9.087104 10.060647 10.124598 9.229600 8.163935 34 H 5.159272 6.045109 5.876346 4.760291 3.578648 35 H 6.797745 8.069432 8.394879 7.546079 6.169955 36 H 2.925082 4.245388 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134848 8.768154 7.507105 6.515333 42 H 11.935329 12.947746 12.800235 11.615210 10.482613 43 H 11.012026 12.183269 12.308785 11.288474 10.018318 44 H 7.008951 8.169713 8.489848 7.733277 6.498597 45 H 5.362446 6.454194 6.740761 6.028620 4.845940 46 H 6.426882 7.412546 7.281922 6.126512 4.895037 47 H 6.781601 7.935089 8.076580 7.110876 5.798628 48 H 7.826542 8.927459 8.917176 7.806461 6.524515 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538760 5.469487 6.254177 7.026248 7.080643 33 H 3.040260 3.527261 3.895289 3.877556 3.430224 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742172 4.021550 4.969119 5.020730 4.064973 36 H 7.287512 8.327879 9.606338 10.008019 9.165480 37 H 8.326404 9.167681 10.531428 11.147415 10.472933 38 H 10.061825 10.679236 12.065378 12.865159 12.364981 39 H 8.196465 8.277230 9.579745 10.692849 10.636807 40 H 5.934666 6.204099 7.555359 8.545925 8.357387 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987371 4.914036 4.965440 4.031947 45 H 3.457134 4.471224 5.688212 6.113002 5.416577 46 H 3.348282 3.695847 4.802805 5.519176 5.292200 47 H 4.008169 4.731922 5.658274 5.991896 5.437167 48 H 2.668167 3.178413 3.940007 4.283150 3.913532 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974547 4.164679 0.000000 34 H 4.434888 4.950620 4.913434 0.000000 35 H 2.795591 7.125436 4.725422 3.519427 0.000000 36 H 7.804249 8.852249 8.521351 5.292200 5.201297 37 H 9.091296 8.502406 9.252783 5.688001 6.804481 38 H 11.009238 9.259711 10.901114 7.068907 8.938572 39 H 9.471163 7.452804 9.514755 5.040342 8.089233 40 H 7.146297 6.508920 7.576536 2.788322 5.628602 41 H 3.371775 5.127279 4.112866 3.184805 4.515870 42 H 3.388295 7.785678 4.639519 6.936892 6.027641 43 H 2.134419 7.874708 3.947426 6.557148 4.532977 44 H 2.797412 5.164553 2.698690 3.628773 2.582701 45 H 4.098318 4.601373 3.800510 2.523088 3.094034 46 H 4.289831 7.314876 6.172597 2.630087 3.062831 47 H 4.443127 8.542942 6.760336 3.901370 2.515375 48 H 3.113513 7.776563 5.645940 3.729990 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305736 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293385 4.959748 4.301511 0.000000 40 H 4.752442 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869259 10.176435 7.457837 5.543136 42 H 11.070228 12.230512 13.939298 11.678473 9.571302 43 H 9.653189 11.093992 13.090599 11.585150 9.263818 44 H 5.957462 7.007624 8.972093 8.262071 6.071131 45 H 4.828135 5.471280 7.275479 6.600984 4.537754 46 H 5.804959 6.862500 8.439980 6.354650 4.009970 47 H 5.388649 6.970194 8.868769 7.527542 5.132591 48 H 6.710743 8.106134 9.919326 8.072200 5.681492 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962651 4.503876 0.000000 45 H 4.552245 7.168349 6.065373 1.778310 0.000000 46 H 3.524322 6.482483 6.128980 4.755614 4.375885 47 H 4.896997 6.912713 6.021875 4.917780 4.847728 48 H 3.518085 5.185999 4.624904 4.443381 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360636 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119837595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000001 0.000006 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000003326 -0.000001468 2 9 -0.000001046 -0.000001360 -0.000000273 3 9 0.000001275 0.000003265 0.000001025 4 8 0.000000364 0.000000827 0.000000315 5 7 -0.000002199 0.000000659 0.000001084 6 7 -0.000002346 0.000001589 0.000001274 7 7 -0.000002903 0.000002315 0.000001955 8 7 0.000000538 -0.000000732 -0.000000835 9 7 0.000001223 0.000001205 0.000000122 10 6 -0.000002858 0.000002556 0.000001950 11 6 -0.000002806 0.000001389 0.000001564 12 6 -0.000001525 -0.000000266 0.000000369 13 6 -0.000000074 0.000000036 -0.000000058 14 6 0.000000580 -0.000001194 -0.000000709 15 6 0.000002034 -0.000000900 -0.000001042 16 6 0.000000643 -0.000001722 -0.000000857 17 6 -0.000000063 -0.000002939 -0.000001256 18 6 0.000000455 -0.000001695 -0.000000918 19 6 0.000001081 0.000000730 -0.000000041 20 6 0.000000660 -0.000001132 -0.000000640 21 6 0.000000145 -0.000001641 -0.000000658 22 6 0.000000336 -0.000001167 -0.000000577 23 6 0.000000895 0.000000114 -0.000000208 24 6 0.000001446 0.000000735 -0.000000035 25 6 0.000001232 0.000000077 -0.000000384 26 6 0.000000116 0.000000476 0.000000189 27 6 0.000000488 0.000001746 0.000000636 28 6 0.000000687 0.000002090 0.000000785 29 6 0.000000222 0.000001403 0.000000506 30 6 -0.000000419 0.000000238 0.000000177 31 6 -0.000000277 -0.000000395 0.000000148 32 1 -0.000003089 0.000003192 0.000002331 33 1 -0.000002781 0.000000943 0.000001216 34 1 0.000000618 0.000000688 0.000000085 35 1 0.000000209 -0.000001854 -0.000000848 36 1 -0.000000050 -0.000003689 -0.000001576 37 1 -0.000000446 -0.000002609 -0.000001019 38 1 -0.000000114 -0.000001582 -0.000000687 39 1 0.000001929 0.000001665 0.000000137 40 1 0.000001624 0.000000621 -0.000000242 41 1 0.000001000 0.000002294 0.000000672 42 1 0.000000273 0.000001782 0.000000679 43 1 -0.000000791 -0.000000376 0.000000048 44 1 -0.000001984 -0.000000997 0.000000185 45 1 -0.000001596 -0.000000559 0.000000186 46 1 0.000002476 -0.000000164 -0.000000856 47 1 0.000002538 -0.000001729 -0.000001544 48 1 0.000002196 -0.000000608 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000061 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= -2.23D-11 DEPred=-1.10D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 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 --- 0.00186 0.00189 0.00291 0.00362 0.00691 Eigenvalues --- 0.00847 0.00992 0.01308 0.01414 0.01644 Eigenvalues --- 0.01731 0.01813 0.01918 0.02094 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02199 0.02202 Eigenvalues --- 0.02209 0.02214 0.02227 0.02233 0.02242 Eigenvalues --- 0.02265 0.02269 0.02276 0.02294 0.02433 Eigenvalues --- 0.02490 0.02731 0.03089 0.03818 0.04552 Eigenvalues --- 0.04907 0.05112 0.05349 0.05472 0.05556 Eigenvalues --- 0.05664 0.05984 0.06684 0.06860 0.07427 Eigenvalues --- 0.07727 0.08454 0.08680 0.09520 0.12763 Eigenvalues --- 0.14992 0.15589 0.15935 0.15954 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16020 0.16043 0.16206 0.17206 0.17432 Eigenvalues --- 0.18892 0.19873 0.21513 0.22002 0.22056 Eigenvalues --- 0.22753 0.22938 0.23284 0.23679 0.24039 Eigenvalues --- 0.24599 0.24748 0.24902 0.24919 0.25013 Eigenvalues --- 0.25085 0.25357 0.25926 0.26450 0.26903 Eigenvalues --- 0.28211 0.29389 0.29744 0.30564 0.31394 Eigenvalues --- 0.33184 0.34193 0.34407 0.34578 0.34585 Eigenvalues --- 0.34700 0.34871 0.34963 0.35395 0.35447 Eigenvalues --- 0.35494 0.35519 0.35548 0.35585 0.35657 Eigenvalues --- 0.35705 0.35811 0.36100 0.36313 0.37604 Eigenvalues --- 0.38902 0.39482 0.40177 0.42393 0.42564 Eigenvalues --- 0.43185 0.43838 0.45831 0.46113 0.46560 Eigenvalues --- 0.46834 0.46957 0.47211 0.47389 0.47693 Eigenvalues --- 0.48046 0.49263 0.50409 0.51824 0.52402 Eigenvalues --- 0.53132 0.53644 0.54175 0.56480 0.60120 Eigenvalues --- 0.65109 0.68745 1.30605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.31807327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59467 0.40533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 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0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 0.00000 -0.00000 -3.13908 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 0.000039 0.000004 NO Predicted change in Energy=-2.263321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.944564 6.662025 2 9 0 -2.015801 10.801293 2.890787 3 9 0 2.345731 9.537576 -0.061199 4 8 0 1.107304 8.410612 4.436686 5 7 0 1.135664 11.166821 5.059073 6 7 0 2.180027 10.896453 5.867464 7 7 0 2.709474 12.546080 4.417484 8 7 0 -0.482223 7.355791 6.490056 9 7 0 3.711466 4.228906 12.043229 10 6 0 3.096612 11.747716 5.447565 11 6 0 1.470256 12.146276 4.199447 12 6 0 -0.086463 10.391504 5.136540 13 6 0 -0.045268 9.172124 4.180290 14 6 0 -1.329640 8.305968 4.364289 15 6 0 -1.301544 7.077269 3.445348 16 6 0 -1.462144 7.859040 5.796975 17 6 0 -2.194865 7.254566 8.033981 18 6 0 -0.875720 7.013197 7.768933 19 6 0 2.937661 4.701884 11.323433 20 6 0 0.107753 6.425900 8.697054 21 6 0 -0.142621 6.375350 10.074513 22 6 0 0.779783 5.807995 10.939367 23 6 0 1.975778 5.288833 10.429608 24 6 0 2.242280 5.341807 9.057284 25 6 0 1.310330 5.908240 8.200330 26 6 0 0.058546 9.665424 2.742077 27 6 0 1.172714 9.356784 1.962733 28 6 0 1.261825 9.847924 0.669267 29 6 0 0.281016 10.645973 0.102863 30 6 0 -0.835390 10.960071 0.871450 31 6 0 -0.924253 10.467959 2.162714 32 1 0 4.075265 11.798957 5.903054 33 1 0 0.787085 12.529976 3.453967 34 1 0 0.981003 7.981504 5.302105 35 1 0 -2.195645 8.925362 4.117016 36 1 0 -2.751494 7.049354 8.936261 37 1 0 -1.056489 6.797120 10.478915 38 1 0 0.584933 5.771951 12.005128 39 1 0 3.171380 4.938504 8.670664 40 1 0 1.505969 5.946966 7.135031 41 1 0 1.964453 8.741295 2.369779 42 1 0 0.393638 11.009126 -0.911508 43 1 0 -1.635848 11.580374 0.485839 44 1 0 -0.933735 11.037838 4.901449 45 1 0 -0.172707 10.050764 6.169876 46 1 0 -0.412660 6.478402 3.654106 47 1 0 -2.188555 6.461738 3.609451 48 1 0 -1.281108 7.383877 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824995 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662382 4.225984 4.799450 0.000000 5 N 5.454589 3.842759 5.507802 2.825749 0.000000 6 N 5.983067 5.145350 6.084657 3.062232 1.348069 7 N 7.641361 5.263393 5.407588 4.435021 2.188806 8 N 2.555611 5.213260 7.461666 2.802779 4.380550 9 N 9.344183 12.639819 13.287753 9.062440 10.175847 10 C 7.256680 5.793927 5.982895 4.014410 2.081750 11 C 6.585866 3.959061 5.071969 3.760745 1.345452 12 C 4.073066 2.988926 5.801831 2.416363 1.449382 13 C 4.022419 2.863565 4.882691 1.405013 2.479047 14 C 2.842271 2.978031 5.883040 2.440264 3.839912 15 C 3.722914 3.832238 5.625976 2.926278 5.026780 16 C 1.734531 4.172448 7.185792 2.959170 4.270190 17 C 1.717148 6.250102 9.558300 5.018097 5.937023 18 C 2.539683 6.280586 8.835226 4.121775 5.351785 19 C 8.189206 11.526018 12.383221 8.033191 9.180676 20 C 3.984725 7.574053 9.560234 4.805094 6.063649 21 C 4.697106 8.643130 10.905239 6.122884 7.053145 22 C 6.072069 9.875624 11.720684 7.011829 7.963764 23 C 6.755771 10.156462 11.324563 6.812846 8.006196 24 C 6.293485 9.271619 10.038024 5.661773 7.151300 25 C 4.977499 7.949613 9.082786 4.524169 6.127861 26 C 5.240029 2.369646 3.620210 2.355026 2.963587 27 C 6.417395 3.621397 2.346265 2.649521 3.586771 28 C 7.575369 4.072701 1.343409 4.035243 4.585390 29 C 7.800303 3.615524 2.349150 4.945868 5.056255 30 C 6.866683 2.344419 3.607334 4.794237 4.632924 31 C 5.546924 1.353764 4.062536 3.678430 3.622231 32 H 8.060487 6.868055 6.608892 4.737078 3.123005 33 H 6.736600 3.340911 4.872394 4.247050 2.134493 34 H 4.172166 4.769329 5.748815 0.974185 3.198317 35 H 2.833386 2.248354 6.201321 3.358069 4.124224 36 H 2.453231 7.153044 10.636129 6.081901 6.862661 37 H 4.418209 8.633271 11.409611 6.617695 7.298939 38 H 6.771837 10.729832 12.762312 8.032230 8.812242 39 H 7.120624 9.730678 9.903463 5.851710 7.481956 40 H 4.918030 7.347173 8.086001 3.675534 5.629708 41 H 6.583257 4.511924 2.586328 2.261893 3.715154 42 H 8.832772 4.506222 2.588272 5.988721 6.018580 43 H 7.288764 2.556385 4.508353 5.760335 5.363466 44 H 4.097126 2.295557 6.134620 3.359191 2.079397 45 H 3.530548 3.835715 6.740341 2.707854 2.047267 46 H 4.207390 4.673339 5.547140 2.579953 5.133470 47 H 3.480942 4.402051 6.595013 3.917284 5.940508 48 H 4.618728 3.530180 4.882204 3.304294 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473420 6.435960 0.000000 9 N 9.216374 11.328342 7.629034 0.000000 10 C 1.319505 1.359532 5.760543 10.020645 0.000000 11 C 2.201843 1.320244 5.657545 11.368055 2.088464 12 C 2.434378 3.602291 3.347266 10.005210 3.473904 13 C 3.282043 4.362161 2.970692 10.018695 4.255711 14 C 4.613882 5.856264 2.477869 10.049940 5.710589 15 C 5.707376 6.851365 3.165297 10.352149 6.720545 16 C 4.743022 6.424465 1.301486 8.885932 6.002179 17 C 6.090716 8.070422 2.308050 7.753286 7.407947 18 C 5.294606 7.395852 1.381209 6.860332 6.601807 19 C 8.289409 10.453497 6.488480 1.157837 9.175775 20 C 5.682143 7.908241 2.466498 5.386131 6.914780 21 C 6.598055 8.843887 3.731613 4.830843 7.795101 22 C 7.319651 9.573946 4.876957 3.508104 8.414741 23 C 7.231893 9.452596 5.082731 2.596118 8.233723 24 C 6.405695 8.581816 4.250848 3.508977 7.402408 25 C 5.575025 7.767139 2.869440 4.832545 6.698358 26 C 3.972928 4.258238 4.435559 11.375894 4.570061 27 C 4.316501 4.308021 5.219142 11.591237 4.643489 28 C 5.381799 4.839924 6.567649 12.920569 5.459651 29 C 6.074504 5.303184 7.225238 13.982813 6.140623 30 C 5.835833 5.258883 6.684631 13.812716 6.084559 31 C 4.852353 4.754634 5.348539 12.571406 5.347465 32 H 2.099454 2.151859 6.391948 9.753961 1.080675 33 H 3.230116 2.150396 6.131979 12.297771 3.149647 34 H 3.202221 4.960396 1.985894 8.184141 4.322189 35 H 5.108402 6.104103 3.321248 10.944200 6.143617 36 H 6.966892 8.969700 3.350733 7.705714 8.273207 37 H 6.967428 9.163731 4.068525 5.637038 8.189697 38 H 8.153267 10.391094 5.836385 3.486782 9.220625 39 H 6.658668 8.728007 4.893581 3.488469 7.533878 40 H 5.153494 7.237526 2.520652 5.648571 6.247110 41 H 4.113998 4.384580 4.988238 10.816161 4.448946 42 H 7.011301 6.010282 8.300430 14.993484 6.949057 43 H 6.632536 5.939044 7.431593 14.704118 6.858783 44 H 3.263232 3.972655 4.035469 10.906166 4.128664 45 H 2.518333 4.195766 2.731519 9.136580 3.753642 46 H 5.580336 6.866381 2.969388 9.614886 6.580058 47 H 6.621920 7.852568 3.465369 10.532065 7.697611 48 H 6.029979 6.830432 4.170227 11.310449 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338077 1.550161 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826351 3.914167 2.550840 1.534582 0.000000 16 C 5.434286 2.956696 2.519008 1.506616 2.483366 17 C 7.215649 4.762448 4.811312 3.914166 4.678141 18 C 6.677825 4.354927 4.269540 3.670000 4.344976 19 C 10.407854 8.932791 8.938982 8.923507 9.256216 20 C 7.403215 5.333011 5.288319 4.936964 5.476387 21 C 8.391744 6.365237 6.524821 6.143530 6.766212 22 C 9.277774 7.445250 7.594945 7.343105 7.880565 23 C 9.278738 7.635880 7.630108 7.537704 7.919547 24 C 8.396155 6.804023 6.609787 6.600687 6.860346 25 C 7.412539 5.606915 5.352691 5.237724 5.549627 26 C 3.204915 2.506326 1.524001 2.531156 3.007155 27 C 3.587852 3.567803 2.536758 3.624012 3.676451 28 C 4.217586 4.697860 3.806900 4.769330 4.685511 29 C 4.521857 5.053483 4.347885 5.121483 5.139295 30 C 4.218845 4.367511 3.843107 4.414575 4.681709 31 C 3.563523 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181406 6.616780 7.566024 33 H 1.081521 2.857831 3.534901 4.811596 5.839045 34 H 4.335960 2.641022 1.931134 2.514726 3.078182 35 H 4.880565 2.763630 2.165413 1.093049 2.160092 36 H 8.138747 5.719287 5.869333 4.950118 5.679195 37 H 8.627261 6.511645 6.807047 6.303958 7.043408 38 H 10.116545 8.304731 8.554906 8.274615 8.861855 39 H 8.650871 7.269029 6.959441 7.081233 7.203144 40 H 6.859327 5.126766 4.640956 4.613305 4.772156 41 H 3.896897 3.818954 2.739077 3.875388 3.820021 42 H 5.345472 6.098429 5.430804 6.173394 6.108628 43 H 4.874321 5.044108 4.688132 5.085063 5.398926 44 H 2.738725 1.091277 2.188683 2.812187 4.235755 45 H 3.312566 1.091479 2.178692 2.764588 4.187958 46 H 5.997297 4.197188 2.769113 2.164536 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715910 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455298 2.420997 25 C 4.155520 3.758545 2.487136 3.722536 1.400320 26 C 3.861079 6.236533 5.759900 10.323067 6.779284 27 C 4.887446 7.253962 6.587901 10.602162 7.421274 28 C 6.137513 8.538924 7.937886 11.949954 8.802699 29 C 6.574840 8.974088 8.561760 12.972708 9.575968 30 C 5.854060 8.178067 7.946994 12.753226 9.093311 31 C 4.505957 6.812644 6.585395 11.492640 7.752476 32 H 6.796845 8.031617 7.134232 9.002393 7.239981 33 H 5.689145 7.595953 7.198521 11.306303 8.075345 34 H 2.495769 4.251790 3.235781 7.130274 3.835121 35 H 2.120691 4.258424 4.328403 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817965 2.735482 2.724586 4.588732 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405687 39 H 6.185237 5.879294 4.636430 2.673537 3.405709 40 H 3.775727 4.026674 2.685354 4.598118 2.150419 41 H 4.926014 7.182859 6.340644 9.870760 6.988762 42 H 7.640074 10.040859 9.639958 13.998112 10.649515 43 H 6.487424 8.717772 8.630200 13.626594 9.850523 44 H 3.344540 5.071129 4.942021 9.817021 6.063109 45 H 2.570089 3.922082 3.504001 8.052581 4.427745 46 H 2.756713 4.791867 4.175193 8.555656 5.070002 47 H 2.695438 4.495006 4.396468 9.427656 5.581937 48 H 3.437629 5.711866 5.399785 10.230808 6.521910 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039259 9.088207 9.051434 7.958908 6.743584 27 C 8.741855 9.660655 9.427677 8.221720 7.128745 28 C 10.123730 11.046644 10.796263 9.572107 8.499434 29 C 10.855943 11.877905 11.756395 10.590675 9.437933 30 C 10.305143 11.424344 11.464030 10.394462 9.156287 31 C 8.941866 10.082095 10.177183 9.156390 7.889056 32 H 8.037857 8.492130 8.202392 7.416454 6.900934 33 H 9.087101 10.060631 10.124559 9.229547 8.163892 34 H 5.159277 6.045110 5.876337 4.760272 3.578629 35 H 6.797738 8.069426 8.394875 7.546078 6.169954 36 H 2.925084 4.245389 5.260857 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330689 9.134853 8.768150 7.507092 6.515321 42 H 11.935331 12.947746 12.800228 11.615197 10.482603 43 H 11.012024 12.183262 12.308772 11.288457 10.018305 44 H 7.008941 8.169692 8.489809 7.733228 6.498555 45 H 5.362440 6.454175 6.740718 6.028563 4.845889 46 H 6.426910 7.412584 7.281974 6.126573 4.895093 47 H 6.781618 7.935117 8.076628 7.110937 5.798683 48 H 7.826559 8.927484 8.917215 7.806508 6.524556 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538752 5.469473 6.254159 7.026230 7.080629 33 H 3.040265 3.527270 3.895296 3.877559 3.430222 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287528 8.327889 9.606348 10.008032 9.165497 37 H 8.326412 9.167692 10.531438 11.147423 10.472938 38 H 10.061825 10.679242 12.065384 12.865161 12.364979 39 H 8.196441 8.277209 9.579726 10.692829 10.636786 40 H 5.934645 6.204078 7.555341 8.545909 8.357370 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031949 45 H 3.457133 4.471221 5.688210 6.113001 5.416577 46 H 3.348275 3.695841 4.802795 5.519163 5.292186 47 H 4.008166 4.731923 5.658273 5.991891 5.437159 48 H 2.668164 3.178417 3.940007 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384112 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950611 4.913432 0.000000 35 H 2.795593 7.125433 4.725416 3.519431 0.000000 36 H 7.804269 8.852328 8.521403 5.292214 5.201298 37 H 9.091301 8.502457 9.252799 5.688014 6.804473 38 H 11.009235 9.259726 10.901106 7.068912 8.938564 39 H 9.471140 7.452682 9.514684 5.040316 8.089233 40 H 7.146278 6.508828 7.576479 2.788288 5.628606 41 H 3.371775 5.127266 4.112877 3.184806 4.515875 42 H 3.388295 7.785658 4.639521 6.936893 6.027646 43 H 2.134419 7.874695 3.947421 6.557148 4.532980 44 H 2.797413 5.164552 2.698685 3.628764 2.582694 45 H 4.098319 4.601374 3.800507 2.523076 3.094033 46 H 4.289819 7.314885 6.172600 2.630116 3.062831 47 H 4.443120 8.542948 6.760334 3.901392 2.515376 48 H 3.113499 7.776565 5.645936 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305742 0.000000 38 H 4.709719 2.464663 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752439 4.297734 4.959515 2.479668 0.000000 41 H 8.259631 8.869272 10.176445 7.457817 5.543113 42 H 11.070240 12.230519 13.939300 11.678455 9.571287 43 H 9.653209 11.093996 13.090594 11.585129 9.263803 44 H 5.957513 7.007631 8.972078 8.262011 6.071081 45 H 4.828197 5.471296 7.275467 6.600913 4.537690 46 H 5.804937 6.862516 8.440014 6.354721 4.010038 47 H 5.388608 6.970193 8.868790 7.527617 5.132661 48 H 6.710721 8.106139 9.919347 8.072257 5.681542 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962652 4.503878 0.000000 45 H 4.552241 7.168348 6.065374 1.778310 0.000000 46 H 3.524322 6.482469 6.128966 4.755612 4.375894 47 H 4.897002 6.912707 6.021865 4.917776 4.847734 48 H 3.518096 5.185991 4.624887 4.443373 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119211012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000052 -0.000020 0.000016 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2066 701. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000150 -0.000003330 -0.000001479 2 9 -0.000001020 -0.000001340 -0.000000264 3 9 0.000001238 0.000003283 0.000001042 4 8 0.000000481 0.000000850 0.000000429 5 7 -0.000002418 0.000000800 0.000000944 6 7 -0.000002199 0.000001739 0.000001532 7 7 -0.000003151 0.000002267 0.000002015 8 7 0.000000615 -0.000001079 -0.000000794 9 7 0.000001189 0.000001185 0.000000081 10 6 -0.000002635 0.000002403 0.000001887 11 6 -0.000002856 0.000001350 0.000001495 12 6 -0.000001364 -0.000000444 0.000000219 13 6 -0.000000231 0.000000069 0.000000174 14 6 0.000000831 -0.000001117 -0.000000648 15 6 0.000002015 -0.000000921 -0.000000998 16 6 0.000000394 -0.000001538 -0.000000799 17 6 0.000000048 -0.000002791 -0.000001163 18 6 0.000000445 -0.000001726 -0.000000999 19 6 0.000001107 0.000000767 -0.000000006 20 6 0.000000571 -0.000001086 -0.000000603 21 6 0.000000126 -0.000001656 -0.000000742 22 6 0.000000297 -0.000001116 -0.000000618 23 6 0.000000941 0.000000070 -0.000000161 24 6 0.000001317 0.000000779 -0.000000168 25 6 0.000001378 0.000000039 -0.000000341 26 6 0.000000087 0.000000451 0.000000038 27 6 0.000000613 0.000001667 0.000000617 28 6 0.000000644 0.000002121 0.000000720 29 6 0.000000253 0.000001427 0.000000487 30 6 -0.000000375 0.000000183 0.000000256 31 6 -0.000000426 -0.000000291 0.000000019 32 1 -0.000003051 0.000003197 0.000002368 33 1 -0.000002704 0.000000997 0.000001252 34 1 0.000000497 0.000000686 -0.000000017 35 1 0.000000175 -0.000001871 -0.000000891 36 1 -0.000000031 -0.000003682 -0.000001563 37 1 -0.000000443 -0.000002562 -0.000001001 38 1 -0.000000112 -0.000001559 -0.000000650 39 1 0.000001937 0.000001625 0.000000133 40 1 0.000001623 0.000000592 -0.000000254 41 1 0.000000977 0.000002321 0.000000693 42 1 0.000000280 0.000001770 0.000000699 43 1 -0.000000809 -0.000000393 0.000000067 44 1 -0.000002007 -0.000000966 0.000000140 45 1 -0.000001676 -0.000000650 0.000000202 46 1 0.000002509 -0.000000152 -0.000000859 47 1 0.000002550 -0.000001737 -0.000001540 48 1 0.000002218 -0.000000635 -0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000061 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 3.64D-12 DEPred=-2.26D-11 R=-1.61D-01 Trust test=-1.61D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00158 0.00255 0.00291 0.00367 0.00680 Eigenvalues --- 0.00830 0.00995 0.01317 0.01379 0.01647 Eigenvalues --- 0.01727 0.01813 0.01922 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02193 0.02198 0.02202 Eigenvalues --- 0.02210 0.02216 0.02226 0.02234 0.02243 Eigenvalues --- 0.02267 0.02269 0.02274 0.02296 0.02433 Eigenvalues --- 0.02490 0.02723 0.03093 0.03789 0.04547 Eigenvalues --- 0.04867 0.05128 0.05316 0.05431 0.05559 Eigenvalues --- 0.05664 0.05964 0.06686 0.06896 0.07334 Eigenvalues --- 0.07723 0.08478 0.08647 0.09470 0.12721 Eigenvalues --- 0.15097 0.15565 0.15872 0.15950 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16019 0.16035 0.16197 0.17217 0.17511 Eigenvalues --- 0.18909 0.19566 0.21442 0.22009 0.22041 Eigenvalues --- 0.22863 0.22929 0.23332 0.23630 0.24083 Eigenvalues --- 0.24587 0.24754 0.24904 0.24928 0.25020 Eigenvalues --- 0.25108 0.25367 0.25929 0.26225 0.27184 Eigenvalues --- 0.28158 0.29415 0.29721 0.30575 0.31407 Eigenvalues --- 0.33177 0.34219 0.34456 0.34572 0.34587 Eigenvalues --- 0.34698 0.34862 0.34960 0.35387 0.35443 Eigenvalues --- 0.35494 0.35512 0.35544 0.35585 0.35651 Eigenvalues --- 0.35708 0.35803 0.36105 0.36314 0.37581 Eigenvalues --- 0.38978 0.39366 0.40165 0.42395 0.42565 Eigenvalues --- 0.43158 0.43874 0.45839 0.46097 0.46572 Eigenvalues --- 0.46813 0.46949 0.47102 0.47465 0.47692 Eigenvalues --- 0.48054 0.49287 0.50410 0.51770 0.52437 Eigenvalues --- 0.53206 0.53660 0.54132 0.56342 0.60123 Eigenvalues --- 0.65021 0.68403 1.30562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.57594640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57718784D-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 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22660 -0.00000 0.00000 0.00002 0.00002 1.22661 D6 -0.89399 0.00000 0.00000 0.00002 0.00002 -0.89398 D7 -2.99176 0.00000 0.00000 0.00002 0.00002 -2.99174 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00787 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 0.00000 0.00000 0.00000 0.00000 -3.07848 D13 0.07125 0.00000 0.00000 0.00000 0.00000 0.07125 D14 -1.57553 -0.00000 0.00000 -0.00001 -0.00001 -1.57554 D15 2.56947 -0.00000 0.00000 -0.00001 -0.00001 2.56947 D16 0.51650 -0.00000 0.00000 -0.00001 -0.00001 0.51649 D17 1.48812 -0.00000 0.00000 -0.00001 -0.00001 1.48811 D18 -0.65006 -0.00000 0.00000 -0.00001 -0.00001 -0.65007 D19 -2.70304 0.00000 0.00000 -0.00001 -0.00001 -2.70304 D20 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 0.00000 0.00000 -0.00001 -0.00001 -3.12777 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D30 0.94356 0.00000 0.00000 -0.00001 -0.00001 0.94356 D31 3.07108 -0.00000 0.00000 -0.00001 -0.00001 3.07107 D32 -1.09655 -0.00000 0.00000 -0.00001 -0.00001 -1.09656 D33 3.06496 0.00000 0.00000 -0.00001 -0.00001 3.06495 D34 -1.09071 -0.00000 0.00000 -0.00001 -0.00001 -1.09072 D35 1.02484 -0.00000 0.00000 -0.00001 -0.00001 1.02483 D36 -1.11304 -0.00000 0.00000 -0.00001 -0.00001 -1.11305 D37 1.01447 -0.00000 0.00000 -0.00001 -0.00001 1.01446 D38 3.13002 -0.00000 0.00000 -0.00001 -0.00001 3.13001 D39 -1.00748 -0.00000 0.00000 0.00000 0.00000 -1.00748 D40 1.11561 -0.00000 0.00000 0.00000 0.00000 1.11562 D41 -3.10291 -0.00000 0.00000 0.00000 0.00000 -3.10291 D42 -3.12397 -0.00000 0.00000 0.00000 0.00000 -3.12397 D43 -1.00087 -0.00000 0.00000 0.00000 0.00000 -1.00087 D44 1.06379 -0.00000 0.00000 0.00000 0.00000 1.06379 D45 1.05501 0.00000 0.00000 0.00000 0.00000 1.05501 D46 -3.10508 -0.00000 0.00000 0.00000 0.00000 -3.10508 D47 -1.04042 -0.00000 0.00000 0.00000 0.00000 -1.04042 D48 -0.02231 -0.00000 0.00000 0.00000 0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 0.00000 0.00000 -3.13152 D50 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 D51 -1.06239 0.00000 0.00000 0.00000 0.00000 -1.06238 D52 -2.12405 -0.00000 0.00000 0.00000 0.00000 -2.12405 D53 1.04993 -0.00000 0.00000 0.00000 0.00000 1.04993 D54 1.01263 -0.00000 0.00000 0.00000 0.00000 1.01263 D55 3.10676 -0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 -0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12023 0.00000 0.00000 0.00000 0.00000 -1.12023 D58 0.97390 0.00000 0.00000 0.00000 0.00000 0.97390 D59 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D60 3.09432 -0.00000 0.00000 0.00000 0.00000 3.09433 D61 -1.09473 -0.00000 0.00000 0.00000 0.00000 -1.09473 D62 0.99916 -0.00000 0.00000 0.00000 0.00000 0.99916 D63 2.35140 -0.00000 0.00000 -0.00005 -0.00005 2.35135 D64 -0.81230 -0.00000 0.00000 -0.00004 -0.00004 -0.81234 D65 -1.79281 -0.00000 0.00000 -0.00005 -0.00005 -1.79286 D66 1.32668 -0.00000 0.00000 -0.00004 -0.00004 1.32663 D67 0.28838 -0.00000 0.00000 -0.00005 -0.00005 0.28834 D68 -2.87531 -0.00000 0.00000 -0.00004 -0.00004 -2.87535 D69 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10455 -0.00000 0.00000 -0.00000 -0.00000 3.10455 D72 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86006 0.00000 0.00000 0.00001 0.00001 2.86007 D74 -0.28286 -0.00000 0.00000 0.00001 0.00001 -0.28285 D75 -0.29640 0.00000 0.00000 0.00001 0.00001 -0.29640 D76 2.84386 -0.00000 0.00000 0.00001 0.00001 2.84387 D77 3.12865 -0.00000 0.00000 -0.00000 -0.00000 3.12865 D78 -0.03164 -0.00000 0.00000 -0.00000 -0.00000 -0.03164 D79 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13208 D82 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D83 0.00820 0.00000 0.00000 -0.00000 -0.00000 0.00820 D84 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01611 0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000036 0.000004 NO Predicted change in Energy=-1.709071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.944629 6.662049 2 9 0 -2.015811 10.801272 2.890766 3 9 0 2.345747 9.537575 -0.061191 4 8 0 1.107312 8.410638 4.436701 5 7 0 1.135640 11.166848 5.059072 6 7 0 2.179994 10.896497 5.867482 7 7 0 2.709452 12.546106 4.417486 8 7 0 -0.482219 7.355785 6.490055 9 7 0 3.711448 4.228824 12.043200 10 6 0 3.096580 11.747760 5.447584 11 6 0 1.470239 12.146293 4.199438 12 6 0 -0.086481 10.391522 5.136531 13 6 0 -0.045268 9.172135 4.180291 14 6 0 -1.329631 8.305966 4.364291 15 6 0 -1.301513 7.077257 3.445365 16 6 0 -1.462136 7.859053 5.796982 17 6 0 -2.194845 7.254629 8.034004 18 6 0 -0.875710 7.013217 7.768941 19 6 0 2.937648 4.701821 11.323412 20 6 0 0.107758 6.425900 8.697056 21 6 0 -0.142603 6.375363 10.074518 22 6 0 0.779796 5.807988 10.939364 23 6 0 1.975771 5.288793 10.429595 24 6 0 2.242260 5.341753 9.057268 25 6 0 1.310316 5.908207 8.200321 26 6 0 0.058548 9.665423 2.742074 27 6 0 1.172723 9.356788 1.962738 28 6 0 1.261834 9.847917 0.669268 29 6 0 0.281019 10.645951 0.102853 30 6 0 -0.835394 10.960044 0.871432 31 6 0 -0.924257 10.467943 2.162700 32 1 0 4.075227 11.799012 5.903086 33 1 0 0.787076 12.529980 3.453944 34 1 0 0.981005 7.981523 5.302115 35 1 0 -2.195641 8.925346 4.117005 36 1 0 -2.751467 7.049442 8.936294 37 1 0 -1.056456 6.797159 10.478927 38 1 0 0.584956 5.771953 12.005127 39 1 0 3.171345 4.938424 8.670640 40 1 0 1.505945 5.946923 7.135019 41 1 0 1.964466 8.741311 2.369793 42 1 0 0.393642 11.009096 -0.911521 43 1 0 -1.635857 11.580334 0.485812 44 1 0 -0.933756 11.037848 4.901426 45 1 0 -0.172735 10.050788 6.169869 46 1 0 -0.412624 6.478401 3.654136 47 1 0 -2.188518 6.461718 3.609468 48 1 0 -1.281072 7.383852 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824973 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662369 4.225984 4.799452 0.000000 5 N 5.454539 3.842765 5.507811 2.825746 0.000000 6 N 5.983009 5.145355 6.084678 3.062234 1.348069 7 N 7.641311 5.263405 5.407596 4.435011 2.188806 8 N 2.555611 5.213268 7.461664 2.802782 4.380568 9 N 9.344183 12.639842 13.287749 9.062446 10.175903 10 C 7.256624 5.793936 5.982915 4.014406 2.081751 11 C 6.585820 3.959071 5.071970 3.760735 1.345452 12 C 4.073020 2.988924 5.801833 2.416362 1.449382 13 C 4.022400 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883040 2.440264 3.839912 15 C 3.722942 3.832243 5.625976 2.926276 5.026780 16 C 1.734530 4.172445 7.185791 2.959167 4.270182 17 C 1.717148 6.250090 9.558295 5.018086 5.936986 18 C 2.539682 6.280588 8.835222 4.121770 5.351782 19 C 8.189205 11.526039 12.383217 8.033197 9.180728 20 C 3.984725 7.574062 9.560230 4.805093 6.063666 21 C 4.697107 8.643140 10.905231 6.122876 7.053150 22 C 6.072069 9.875639 11.720676 7.011825 7.963783 23 C 6.755771 10.156480 11.324559 6.812850 8.006239 24 C 6.293484 9.271638 10.038025 5.661785 7.151357 25 C 4.977498 7.949628 9.082787 4.524181 6.127909 26 C 5.240015 2.369646 3.620210 2.355027 2.963593 27 C 6.417386 3.621397 2.346265 2.649523 3.586778 28 C 7.575362 4.072701 1.343409 4.035245 4.585399 29 C 7.800294 3.615524 2.349150 4.945869 5.056265 30 C 6.866670 2.344419 3.607334 4.794238 4.632934 31 C 5.546907 1.353764 4.062536 3.678431 3.622239 32 H 8.060428 6.868064 6.608918 4.737076 3.123005 33 H 6.736564 3.340924 4.872383 4.247039 2.134494 34 H 4.172150 4.769328 5.748815 0.974185 3.198324 35 H 2.833384 2.248355 6.201319 3.358069 4.124227 36 H 2.453231 7.153029 10.636124 6.081888 6.862614 37 H 4.418211 8.633277 11.409599 6.617681 7.298924 38 H 6.771838 10.729847 12.762301 8.032222 8.812254 39 H 7.120623 9.730699 9.903468 5.851730 7.482030 40 H 4.918028 7.347187 8.086006 3.675558 5.629769 41 H 6.583251 4.511924 2.586329 2.261894 3.715159 42 H 8.832764 4.506222 2.588271 5.988722 6.018591 43 H 7.288749 2.556385 4.508353 5.760336 5.363476 44 H 4.097082 2.295554 6.134617 3.359190 2.079397 45 H 3.530489 3.835710 6.740344 2.707856 2.047267 46 H 4.207416 4.673344 5.547145 2.579952 5.133468 47 H 3.480988 4.402055 6.595013 3.917282 5.940508 48 H 4.618754 3.530189 4.882202 3.304291 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473435 6.435972 0.000000 9 N 9.216437 11.328402 7.629034 0.000000 10 C 1.319505 1.359532 5.760555 10.020709 0.000000 11 C 2.201843 1.320244 5.657560 11.368111 2.088465 12 C 2.434378 3.602291 3.347288 10.005258 3.473905 13 C 3.282046 4.362158 2.970700 10.018711 4.255712 14 C 4.613881 5.856262 2.477866 10.049936 5.710588 15 C 5.707376 6.851363 3.165274 10.352107 6.720543 16 C 4.743010 6.424455 1.301486 8.885932 6.002167 17 C 6.090668 8.070381 2.308050 7.753286 7.407899 18 C 5.294595 7.395843 1.381209 6.860332 6.601794 19 C 8.289465 10.453549 6.488479 1.157837 9.175830 20 C 5.682155 7.908252 2.466498 5.386131 6.914789 21 C 6.598050 8.843884 3.731613 4.830843 7.795092 22 C 7.319663 9.573960 4.876957 3.508105 8.414751 23 C 7.231938 9.452637 5.082730 2.596118 8.233766 24 C 6.405763 8.581874 4.250847 3.508976 7.402473 25 C 5.575081 7.767183 2.869438 4.832544 6.698409 26 C 3.972940 4.258243 4.435563 11.375906 4.570071 27 C 4.316517 4.308024 5.219143 11.591241 4.643503 28 C 5.381818 4.839934 6.567649 12.920571 5.459670 29 C 6.074523 5.303201 7.225239 13.982820 6.140644 30 C 5.835848 5.258900 6.684635 13.812730 6.084578 31 C 4.852364 4.754646 5.348544 12.571422 5.347478 32 H 2.099454 2.151859 6.391957 9.754029 1.080675 33 H 3.230116 2.150396 6.131996 12.297823 3.149647 34 H 3.202232 4.960395 1.985894 8.184149 4.322194 35 H 5.108403 6.104107 3.321250 10.944203 6.143619 36 H 6.966832 8.969647 3.350733 7.705714 8.273146 37 H 6.967396 9.163707 4.068527 5.637038 8.189662 38 H 8.153268 10.391098 5.836386 3.486782 9.220623 39 H 6.658761 8.728086 4.893579 3.488468 7.533971 40 H 5.153570 7.237585 2.520649 5.648570 6.247181 41 H 4.114013 4.384577 4.988238 10.816159 4.448956 42 H 7.011321 6.010300 8.300431 14.993490 6.949081 43 H 6.632550 5.939064 7.431597 14.704135 6.858802 44 H 3.263232 3.972657 4.035494 10.906221 4.128664 45 H 2.518331 4.195766 2.731546 9.136639 3.753642 46 H 5.580335 6.866375 2.969357 9.614831 6.580054 47 H 6.621918 7.852566 3.465342 10.532011 7.697608 48 H 6.029983 6.830433 4.170208 11.310406 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956691 2.519005 1.506616 2.483366 17 C 7.215616 4.762420 4.811300 3.914166 4.678153 18 C 6.677822 4.354930 4.269540 3.669998 4.344965 19 C 10.407904 8.932836 8.938997 8.923502 9.256177 20 C 7.403230 5.333031 5.288325 4.936961 5.476364 21 C 8.391749 6.365249 6.524823 6.143529 6.766195 22 C 9.277792 7.445274 7.594951 7.343103 7.880540 23 C 9.278779 7.635919 7.630121 7.537700 7.919511 24 C 8.396208 6.804072 6.609804 6.600682 6.860303 25 C 7.412582 5.606957 5.352707 5.237718 5.549589 26 C 3.204918 2.506327 1.524001 2.531156 3.007156 27 C 3.587852 3.567804 2.536758 3.624012 3.676451 28 C 4.217590 4.697861 3.806900 4.769330 4.685513 29 C 4.521867 5.053484 4.347885 5.121483 5.139297 30 C 4.218857 4.367511 3.843107 4.414574 4.681713 31 C 3.563533 3.090530 2.553902 3.112150 3.644764 32 H 3.131930 4.459647 5.181407 6.616778 7.566023 33 H 1.081521 2.857832 3.534897 4.811598 5.839047 34 H 4.335961 2.641030 1.931135 2.514720 3.078166 35 H 4.880570 2.763631 2.165413 1.093049 2.160093 36 H 8.138703 5.719252 5.869318 4.950119 5.679211 37 H 8.627248 6.511643 6.807042 6.303959 7.043401 38 H 10.116557 8.304749 8.554909 8.274614 8.861834 39 H 8.650941 7.269088 6.959464 7.081226 7.203094 40 H 6.859381 5.126816 4.640977 4.613297 4.772109 41 H 3.896892 3.818955 2.739077 3.875387 3.820020 42 H 5.345483 6.098430 5.430804 6.173393 6.108631 43 H 4.874336 5.044108 4.688131 5.085063 5.398930 44 H 2.738727 1.091277 2.188682 2.812189 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187953 46 H 5.997293 4.197187 2.769114 2.164535 1.091942 47 H 6.785939 4.711034 3.502246 2.169954 1.092060 48 H 5.787808 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861077 6.236524 5.759898 10.323077 6.779287 27 C 4.887445 7.253955 6.587898 10.602165 7.421273 28 C 6.137512 8.538918 7.937883 11.949956 8.802697 29 C 6.574838 8.974081 8.561758 12.972714 9.575969 30 C 5.854058 8.178059 7.946993 12.753239 9.093315 31 C 4.505954 6.812635 6.585395 11.492655 7.752481 32 H 6.796831 8.031564 7.134215 9.002452 7.239987 33 H 5.689142 7.595929 7.198523 11.306350 8.075363 34 H 2.495762 4.251777 3.235775 7.130281 3.835120 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489000 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735481 2.724587 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775724 4.026675 2.685353 4.598118 2.150419 41 H 4.926013 7.182853 6.340640 9.870758 6.988759 42 H 7.640072 10.040852 9.639955 13.998117 10.649515 43 H 6.487421 8.717763 8.630200 13.626609 9.850528 44 H 3.344539 5.071108 4.942031 9.817072 6.063136 45 H 2.570078 3.922045 3.504004 8.052636 4.427772 46 H 2.756712 4.791877 4.175176 8.555604 5.069970 47 H 2.695440 4.495027 4.396457 9.427606 5.581910 48 H 3.437629 5.711877 5.399776 10.230768 6.521889 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039259 9.088211 9.051443 7.958920 6.743594 27 C 8.741850 9.660652 9.427679 8.221726 7.128751 28 C 10.123725 11.046641 10.796264 9.572111 8.499438 29 C 10.855942 11.877906 11.756400 10.590682 9.437938 30 C 10.305147 11.424350 11.464040 10.394473 9.156296 31 C 8.941871 10.082103 10.177195 9.156403 7.889067 32 H 8.037841 8.492134 8.202436 7.416524 6.900986 33 H 9.087112 10.060653 10.124599 9.229594 8.163930 34 H 5.159270 6.045107 5.876343 4.760286 3.578643 35 H 6.797745 8.069432 8.394879 7.546079 6.169954 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330680 9.134844 8.768148 7.507096 6.515325 42 H 11.935330 12.947746 12.800232 11.615203 10.482607 43 H 11.012030 12.183272 12.308784 11.288470 10.018314 44 H 7.008963 8.169724 8.489855 7.733279 6.498599 45 H 5.362457 6.454205 6.740768 6.028623 4.845943 46 H 6.426883 7.412548 7.281926 6.126518 4.895043 47 H 6.781600 7.935089 8.076583 7.110882 5.798633 48 H 7.826543 8.927460 8.917179 7.806465 6.524518 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254183 7.026255 7.080650 33 H 3.040263 3.527260 3.895289 3.877559 3.430230 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287516 8.327881 9.606340 10.008023 9.165486 37 H 8.326408 9.167683 10.531430 11.147419 10.472939 38 H 10.061827 10.679236 12.065379 12.865161 12.364985 39 H 8.196457 8.277220 9.579734 10.692840 10.636800 40 H 5.934658 6.204088 7.555349 8.545916 8.357379 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965437 4.031945 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348278 3.695844 4.802800 5.519169 5.292192 47 H 4.008168 4.731923 5.658274 5.991893 5.437162 48 H 2.668165 3.178416 3.940007 4.283145 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974553 4.164678 0.000000 34 H 4.434888 4.950616 4.913431 0.000000 35 H 2.795591 7.125435 4.725424 3.519427 0.000000 36 H 7.804256 8.852260 8.521370 5.292199 5.201298 37 H 9.091302 8.502413 9.252796 5.688000 6.804482 38 H 11.009242 9.259716 10.901124 7.068905 8.938572 39 H 9.471157 7.452786 9.514745 5.040337 8.089232 40 H 7.146290 6.508903 7.576525 2.788314 5.628601 41 H 3.371775 5.127280 4.112863 3.184806 4.515874 42 H 3.388295 7.785686 4.639522 6.936893 6.027643 43 H 2.134419 7.874716 3.947434 6.557148 4.532977 44 H 2.797410 5.164552 2.698690 3.628771 2.582699 45 H 4.098317 4.601373 3.800510 2.523087 3.094029 46 H 4.289824 7.314881 6.172597 2.630097 3.062831 47 H 4.443122 8.542944 6.760337 3.901377 2.515375 48 H 3.113505 7.776568 5.645940 3.729999 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869259 10.176434 7.457826 5.543125 42 H 11.070232 12.230516 13.939300 11.678463 9.571292 43 H 9.653197 11.093999 13.090604 11.585144 9.263811 44 H 5.957483 7.007640 8.972107 8.262070 6.071128 45 H 4.828151 5.471293 7.275491 6.600984 4.537752 46 H 5.804951 6.862499 8.439981 6.354658 4.009978 47 H 5.388637 6.970190 8.868767 7.527551 5.132600 48 H 6.710736 8.106133 9.919327 8.072206 5.681497 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524324 6.482476 6.128972 4.755614 4.375889 47 H 4.897001 6.912709 6.021868 4.917779 4.847728 48 H 3.518092 5.185994 4.624894 4.443377 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116966608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000046 0.000017 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2032 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2944 2736. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000061 -0.000003176 -0.000001394 2 9 -0.000001031 -0.000001387 -0.000000313 3 9 0.000001272 0.000003263 0.000001044 4 8 0.000000548 0.000001016 0.000000184 5 7 -0.000002216 0.000000880 0.000001149 6 7 -0.000002262 0.000001433 0.000001256 7 7 -0.000003145 0.000002507 0.000002201 8 7 0.000000656 -0.000000871 -0.000000583 9 7 0.000001252 0.000001219 0.000000164 10 6 -0.000002853 0.000002451 0.000001847 11 6 -0.000002672 0.000001112 0.000001261 12 6 -0.000001481 -0.000000191 0.000000394 13 6 -0.000000075 -0.000000068 -0.000000037 14 6 0.000000609 -0.000001069 -0.000000693 15 6 0.000001986 -0.000000878 -0.000001010 16 6 0.000000417 -0.000001916 -0.000000896 17 6 0.000000036 -0.000003080 -0.000001384 18 6 0.000000453 -0.000001612 -0.000000867 19 6 0.000001083 0.000000701 -0.000000060 20 6 0.000000592 -0.000001069 -0.000000622 21 6 0.000000086 -0.000001674 -0.000000726 22 6 0.000000255 -0.000001092 -0.000000558 23 6 0.000000947 0.000000097 -0.000000222 24 6 0.000001436 0.000000708 -0.000000125 25 6 0.000001270 0.000000112 -0.000000367 26 6 0.000000082 0.000000560 0.000000230 27 6 0.000000611 0.000001679 0.000000563 28 6 0.000000672 0.000002116 0.000000714 29 6 0.000000209 0.000001404 0.000000546 30 6 -0.000000386 0.000000214 0.000000217 31 6 -0.000000409 -0.000000199 0.000000020 32 1 -0.000003079 0.000003175 0.000002333 33 1 -0.000002791 0.000000950 0.000001234 34 1 0.000000560 0.000000564 0.000000155 35 1 0.000000184 -0.000001872 -0.000000865 36 1 -0.000000046 -0.000003670 -0.000001590 37 1 -0.000000421 -0.000002600 -0.000001012 38 1 -0.000000121 -0.000001558 -0.000000644 39 1 0.000001932 0.000001659 0.000000125 40 1 0.000001635 0.000000599 -0.000000249 41 1 0.000001008 0.000002262 0.000000688 42 1 0.000000275 0.000001777 0.000000693 43 1 -0.000000766 -0.000000391 0.000000067 44 1 -0.000002036 -0.000000979 0.000000203 45 1 -0.000001625 -0.000000618 0.000000242 46 1 0.000002538 -0.000000177 -0.000000826 47 1 0.000002559 -0.000001717 -0.000001539 48 1 0.000002189 -0.000000596 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000049 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= -4.09D-12 DEPred=-1.71D-11 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00164 0.00215 0.00288 0.00360 0.00683 Eigenvalues --- 0.00837 0.00992 0.01311 0.01407 0.01649 Eigenvalues --- 0.01735 0.01815 0.01921 0.02094 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02199 0.02204 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02244 Eigenvalues --- 0.02267 0.02268 0.02274 0.02294 0.02434 Eigenvalues --- 0.02490 0.02721 0.03100 0.03884 0.04553 Eigenvalues --- 0.04880 0.05113 0.05314 0.05458 0.05564 Eigenvalues --- 0.05666 0.05985 0.06670 0.06867 0.07451 Eigenvalues --- 0.07745 0.08446 0.08660 0.09513 0.12765 Eigenvalues --- 0.15042 0.15566 0.15928 0.15955 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16009 Eigenvalues --- 0.16026 0.16041 0.16219 0.17227 0.17474 Eigenvalues --- 0.18914 0.19874 0.21474 0.22009 0.22043 Eigenvalues --- 0.22733 0.22946 0.23340 0.23657 0.24127 Eigenvalues --- 0.24603 0.24738 0.24880 0.24938 0.25017 Eigenvalues --- 0.25080 0.25361 0.25921 0.26381 0.26998 Eigenvalues --- 0.28257 0.29391 0.29756 0.30596 0.31430 Eigenvalues --- 0.33201 0.34258 0.34316 0.34572 0.34595 Eigenvalues --- 0.34721 0.34878 0.34988 0.35402 0.35446 Eigenvalues --- 0.35495 0.35514 0.35546 0.35589 0.35661 Eigenvalues --- 0.35711 0.35814 0.36109 0.36298 0.37548 Eigenvalues --- 0.39054 0.39421 0.40213 0.42407 0.42570 Eigenvalues --- 0.43155 0.43833 0.45837 0.46144 0.46569 Eigenvalues --- 0.46949 0.47060 0.47170 0.47465 0.47697 Eigenvalues --- 0.48052 0.49414 0.50419 0.51905 0.52446 Eigenvalues --- 0.53137 0.53663 0.54175 0.56396 0.60117 Eigenvalues --- 0.64994 0.68331 1.30750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.10933368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63580091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00001 -0.00001 2.13617 A41 2.15902 0.00000 0.00000 0.00001 0.00001 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00001 -0.00001 3.12109 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 0.00000 0.00000 -0.00002 -0.00002 1.22659 D6 -0.89398 -0.00000 0.00000 -0.00002 -0.00002 -0.89400 D7 -2.99174 -0.00000 0.00000 -0.00002 -0.00002 -2.99177 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00001 0.00001 3.08405 D10 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 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-0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.781738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.944552 6.662024 2 9 0 -2.015799 10.801301 2.890790 3 9 0 2.345721 9.537563 -0.061204 4 8 0 1.107297 8.410606 4.436682 5 7 0 1.135678 11.166812 5.059069 6 7 0 2.180035 10.896442 5.867468 7 7 0 2.709502 12.546055 4.417479 8 7 0 -0.482226 7.355801 6.490060 9 7 0 3.711477 4.228929 12.043232 10 6 0 3.096628 11.747697 5.447569 11 6 0 1.470282 12.146258 4.199438 12 6 0 -0.086455 10.391506 5.136538 13 6 0 -0.045272 9.172124 4.180290 14 6 0 -1.329648 8.305976 4.364293 15 6 0 -1.301564 7.077279 3.445349 16 6 0 -1.462149 7.859045 5.796979 17 6 0 -2.194872 7.254553 8.033978 18 6 0 -0.875724 7.013196 7.768935 19 6 0 2.937669 4.701902 11.323435 20 6 0 0.107752 6.425903 8.697056 21 6 0 -0.142644 6.375304 10.074509 22 6 0 0.779762 5.807954 10.939363 23 6 0 1.975783 5.288846 10.429610 24 6 0 2.242307 5.341868 9.057293 25 6 0 1.310354 5.908296 8.200339 26 6 0 0.058542 9.665423 2.742076 27 6 0 1.172707 9.356778 1.962731 28 6 0 1.261818 9.847916 0.669264 29 6 0 0.281012 10.645969 0.102862 30 6 0 -0.835392 10.960073 0.871450 31 6 0 -0.924254 10.467963 2.162715 32 1 0 4.075279 11.798934 5.903063 33 1 0 0.787118 12.529955 3.453951 34 1 0 0.980998 7.981503 5.302104 35 1 0 -2.195650 8.925376 4.117025 36 1 0 -2.751503 7.049334 8.936256 37 1 0 -1.056534 6.797031 10.478907 38 1 0 0.584894 5.771872 12.005119 39 1 0 3.171427 4.938607 8.670677 40 1 0 1.506012 5.947059 7.135044 41 1 0 1.964444 8.741285 2.369775 42 1 0 0.393633 11.009121 -0.911511 43 1 0 -1.635847 11.580379 0.485840 44 1 0 -0.933722 11.037847 4.901447 45 1 0 -0.172702 10.050768 6.169875 46 1 0 -0.412683 6.478405 3.654101 47 1 0 -2.188578 6.461754 3.609454 48 1 0 -1.281131 7.383889 2.397162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825006 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662385 4.225984 4.799449 0.000000 5 N 5.454608 3.842765 5.507799 2.825746 0.000000 6 N 5.983080 5.145356 6.084666 3.062237 1.348069 7 N 7.641381 5.263404 5.407583 4.435016 2.188806 8 N 2.555611 5.213258 7.461664 2.802777 4.380542 9 N 9.344185 12.639816 13.287748 9.062437 10.175828 10 C 7.256695 5.793936 5.982904 4.014412 2.081750 11 C 6.585888 3.959070 5.071957 3.760737 1.345452 12 C 4.073085 2.988927 5.801830 2.416363 1.449383 13 C 4.022426 2.863565 4.882690 1.405013 2.479047 14 C 2.842270 2.978030 5.883041 2.440265 3.839912 15 C 3.722902 3.832232 5.625976 2.926280 5.026780 16 C 1.734531 4.172449 7.185792 2.959169 4.270192 17 C 1.717148 6.250110 9.558300 5.018099 5.937038 18 C 2.539683 6.280590 8.835226 4.121776 5.351788 19 C 8.189207 11.526015 12.383216 8.033188 9.180660 20 C 3.984726 7.574054 9.560233 4.805093 6.063645 21 C 4.697106 8.643146 10.905253 6.122900 7.053176 22 C 6.072068 9.875637 11.720695 7.011842 7.963786 23 C 6.755772 10.156461 11.324559 6.812843 8.006183 24 C 6.293488 9.271604 10.038005 5.661753 7.151251 25 C 4.977501 7.949597 9.082767 4.524146 6.127811 26 C 5.240035 2.369646 3.620210 2.355025 2.963587 27 C 6.417398 3.621397 2.346265 2.649520 3.586768 28 C 7.575372 4.072701 1.343409 4.035242 4.585388 29 C 7.800308 3.615524 2.349151 4.945867 5.056256 30 C 6.866690 2.344419 3.607335 4.794237 4.632927 31 C 5.546932 1.353764 4.062536 3.678430 3.622233 32 H 8.060500 6.868064 6.608907 4.737083 3.123005 33 H 6.736625 3.340919 4.872368 4.247036 2.134493 34 H 4.172169 4.769328 5.748815 0.974185 3.198309 35 H 2.833386 2.248354 6.201325 3.358069 4.124225 36 H 2.453230 7.153053 10.636130 6.081904 6.862680 37 H 4.418208 8.633302 11.409637 6.617725 7.299002 38 H 6.771836 10.729854 12.762331 8.032251 8.812284 39 H 7.120627 9.730652 9.903430 5.851676 7.481879 40 H 4.918035 7.347143 8.085964 3.675485 5.629621 41 H 6.583258 4.511924 2.586328 2.261892 3.715149 42 H 8.832777 4.506222 2.588272 5.988720 6.018581 43 H 7.288772 2.556386 4.508353 5.760335 5.363470 44 H 4.097152 2.295559 6.134616 3.359191 2.079397 45 H 3.530569 3.835715 6.740340 2.707856 2.047267 46 H 4.207378 4.673334 5.547138 2.579956 5.133470 47 H 3.480923 4.402045 6.595014 3.917285 5.940508 48 H 4.618717 3.530171 4.882206 3.304297 5.218929 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473409 6.435950 0.000000 9 N 9.216350 11.328311 7.629035 0.000000 10 C 1.319504 1.359532 5.760532 10.020612 0.000000 11 C 2.201843 1.320244 5.657536 11.368032 2.088464 12 C 2.434378 3.602291 3.347262 10.005202 3.473904 13 C 3.282047 4.362160 2.970690 10.018692 4.255714 14 C 4.613884 5.856264 2.477871 10.049943 5.710591 15 C 5.707381 6.851364 3.165305 10.352162 6.720549 16 C 4.743021 6.424465 1.301486 8.885933 6.002178 17 C 6.090725 8.070436 2.308050 7.753288 7.407957 18 C 5.294605 7.395852 1.381209 6.860333 6.601804 19 C 8.289386 10.453470 6.488481 1.157837 9.175745 20 C 5.682134 7.908232 2.466498 5.386132 6.914769 21 C 6.598085 8.843919 3.731617 4.830843 7.795131 22 C 7.319672 9.573968 4.876960 3.508104 8.414761 23 C 7.231874 9.452573 5.082732 2.596118 8.233698 24 C 6.405635 8.581751 4.250846 3.508977 7.402339 25 C 5.574965 7.767077 2.869436 4.832545 6.698292 26 C 3.972935 4.258239 4.435557 11.375891 4.570068 27 C 4.316509 4.308017 5.219140 11.591233 4.643497 28 C 5.381808 4.839923 6.567648 12.920565 5.459661 29 C 6.074513 5.303189 7.225237 13.982808 6.140635 30 C 5.835841 5.258891 6.684630 13.812712 6.084570 31 C 4.852360 4.754641 5.348538 12.571402 5.347474 32 H 2.099454 2.151859 6.391936 9.753922 1.080675 33 H 3.230116 2.150397 6.131971 12.297750 3.149647 34 H 3.202217 4.960385 1.985892 8.184138 4.322183 35 H 5.108402 6.104106 3.321247 10.944199 6.143618 36 H 6.966905 8.969719 3.350733 7.705718 8.273220 37 H 6.967491 9.163800 4.068533 5.637037 8.189763 38 H 8.153310 10.391140 5.836390 3.486781 9.220670 39 H 6.658576 8.727905 4.893577 3.488470 7.533772 40 H 5.153392 7.237423 2.520644 5.648571 6.247001 41 H 4.114005 4.384573 4.988237 10.816157 4.448952 42 H 7.011311 6.010287 8.300429 14.993480 6.949070 43 H 6.632544 5.939055 7.431592 14.704115 6.858795 44 H 3.263230 3.972656 4.035468 10.906160 4.128662 45 H 2.518329 4.195765 2.731514 9.136573 3.753639 46 H 5.580344 6.866379 2.969398 9.614903 6.580063 47 H 6.621923 7.852567 3.465379 10.532082 7.697614 48 H 6.029985 6.830431 4.170234 11.310462 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550161 0.000000 14 C 4.755476 2.547808 1.560030 0.000000 15 C 5.826347 3.914167 2.550840 1.534582 0.000000 16 C 5.434288 2.956700 2.519008 1.506616 2.483366 17 C 7.215666 4.762463 4.811318 3.914166 4.678135 18 C 6.677827 4.354932 4.269543 3.670001 4.344978 19 C 10.407834 8.932784 8.938980 8.923509 9.256228 20 C 7.403210 5.333011 5.288319 4.936965 5.476393 21 C 8.391776 6.365265 6.524838 6.143536 6.766212 22 C 9.277796 7.445271 7.594959 7.343110 7.880568 23 C 9.278722 7.635875 7.630106 7.537706 7.919558 24 C 8.396101 6.803992 6.609769 6.600686 6.860364 25 C 7.412486 5.606882 5.352671 5.237721 5.549645 26 C 3.204911 2.506325 1.524001 2.531157 3.007153 27 C 3.587842 3.567801 2.536757 3.624013 3.676451 28 C 4.217577 4.697858 3.806899 4.769331 4.685510 29 C 4.521854 5.053482 4.347884 5.121483 5.139292 30 C 4.218847 4.367510 3.843107 4.414575 4.681705 31 C 3.563526 3.090530 2.553902 3.112150 3.644756 32 H 3.131929 4.459647 5.181410 6.616782 7.566030 33 H 1.081521 2.857830 3.534893 4.811592 5.839036 34 H 4.335949 2.641019 1.931134 2.514728 3.078189 35 H 4.880567 2.763629 2.165413 1.093049 2.160092 36 H 8.138768 5.719305 5.869339 4.950117 5.679186 37 H 8.627327 6.511699 6.807078 6.303968 7.043403 38 H 10.116589 8.304766 8.554927 8.274622 8.861855 39 H 8.650786 7.268978 6.959410 7.081228 7.203167 40 H 6.859236 5.126703 4.640916 4.613298 4.772183 41 H 3.896884 3.818952 2.739077 3.875389 3.820024 42 H 5.345470 6.098428 5.430803 6.173394 6.108625 43 H 4.874327 5.044108 4.688132 5.085064 5.398921 44 H 2.738727 1.091277 2.188683 2.812190 4.235756 45 H 3.312567 1.091479 2.178693 2.764588 4.187959 46 H 5.997292 4.197190 2.769114 2.164536 1.091942 47 H 6.785936 4.711036 3.502246 2.169954 1.092061 48 H 5.787800 4.239951 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715914 3.024646 2.501996 3.721347 1.400941 22 C 5.973044 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758549 2.487137 3.722536 1.400320 26 C 3.861079 6.236537 5.759901 10.323064 6.779284 27 C 4.887446 7.253964 6.587902 10.602158 7.421273 28 C 6.137513 8.538926 7.937887 11.949950 8.802698 29 C 6.574840 8.974091 8.561761 12.972704 9.575967 30 C 5.854061 8.178073 7.946997 12.753223 9.093312 31 C 4.505958 6.812650 6.585398 11.492637 7.752476 32 H 6.796844 8.031624 7.134227 9.002358 7.239967 33 H 5.689146 7.595972 7.198525 11.306285 8.075341 34 H 2.495769 4.251793 3.235782 7.130272 3.835120 35 H 2.120691 4.258423 4.328403 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601193 2.936191 37 H 4.817972 2.735474 2.724587 4.588731 2.160623 38 H 6.862046 5.069063 4.649683 2.673028 3.405687 39 H 6.185234 5.879299 4.636431 2.673537 3.405709 40 H 3.775723 4.026682 2.685355 4.598117 2.150420 41 H 4.926014 7.182860 6.340644 9.870756 6.988761 42 H 7.640074 10.040862 9.639959 13.998108 10.649514 43 H 6.487426 8.717779 8.630204 13.626591 9.850524 44 H 3.344548 5.071151 4.942031 9.817016 6.063113 45 H 2.570092 3.922100 3.504008 8.052575 4.427747 46 H 2.756714 4.791861 4.175196 8.555672 5.070010 47 H 2.695438 4.494996 4.396471 9.427672 5.581945 48 H 3.437629 5.711860 5.399787 10.230820 6.521916 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039274 9.088220 9.051432 7.958890 6.743565 27 C 8.741870 9.660667 9.427675 8.221701 7.128725 28 C 10.123744 11.046656 10.796260 9.572088 8.499415 29 C 10.855958 11.877917 11.756392 10.590657 9.437914 30 C 10.305159 11.424357 11.464028 10.394445 9.156270 31 C 8.941882 10.082108 10.177181 9.156373 7.889039 32 H 8.037885 8.492148 8.202363 7.416377 6.900862 33 H 9.087133 10.060654 10.124545 9.229497 8.163844 34 H 5.159292 6.045122 5.876335 4.760254 3.578606 35 H 6.797743 8.069429 8.394875 7.546074 6.169950 36 H 2.925078 4.245386 5.260861 5.279037 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330703 9.134864 8.768147 7.507073 6.515300 42 H 11.935346 12.947758 12.800225 11.615180 10.482585 43 H 11.012041 12.183276 12.308770 11.288442 10.018289 44 H 7.008972 8.169715 8.489807 7.733201 6.498527 45 H 5.362472 6.454198 6.740714 6.028531 4.845855 46 H 6.426912 7.412589 7.281988 6.126596 4.895116 47 H 6.781612 7.935116 8.076642 7.110966 5.798712 48 H 7.826561 8.927488 8.917226 7.806524 6.524571 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469485 6.254173 7.026246 7.080643 33 H 3.040252 3.527247 3.895273 3.877543 3.430215 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742177 4.021558 4.969128 5.020738 4.064979 36 H 7.287532 8.327891 9.606350 10.008036 9.165503 37 H 8.326441 9.167720 10.531466 11.147452 10.472968 38 H 10.061846 10.679262 12.065404 12.865182 12.365000 39 H 8.196411 8.277177 9.579694 10.692798 10.636756 40 H 5.934607 6.204039 7.555305 8.545874 8.357337 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031946 45 H 3.457133 4.471220 5.688209 6.113000 5.416576 46 H 3.348272 3.695839 4.802793 5.519158 5.292181 47 H 4.008165 4.731924 5.658273 5.991888 5.437155 48 H 2.668161 3.178419 3.940007 4.283138 3.913511 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974541 4.164679 0.000000 34 H 4.434888 4.950606 4.913418 0.000000 35 H 2.795595 7.125435 4.725417 3.519432 0.000000 36 H 7.804275 8.852339 8.521427 5.292217 5.201296 37 H 9.091331 8.502523 9.252864 5.688040 6.804482 38 H 11.009256 9.259771 10.901150 7.068930 8.938570 39 H 9.471111 7.452564 9.514606 5.040285 8.089226 40 H 7.146245 6.508713 7.576396 2.788238 5.628597 41 H 3.371775 5.127277 4.112853 3.184806 4.515878 42 H 3.388295 7.785675 4.639506 6.936893 6.027649 43 H 2.134419 7.874709 3.947422 6.557148 4.532982 44 H 2.797412 5.164550 2.698689 3.628763 2.582696 45 H 4.098318 4.601371 3.800509 2.523074 3.094030 46 H 4.289815 7.314893 6.172588 2.630127 3.062831 47 H 4.443116 8.542953 6.760326 3.901399 2.515375 48 H 3.113492 7.776573 5.645923 3.730021 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305721 0.000000 38 H 4.709711 2.464662 0.000000 39 H 6.293393 4.959748 4.301510 0.000000 40 H 4.752453 4.297734 4.959514 2.479667 0.000000 41 H 8.259632 8.869299 10.176464 7.457783 5.543072 42 H 11.070243 12.230548 13.939321 11.678424 9.571254 43 H 9.653216 11.094026 13.090616 11.585101 9.263773 44 H 5.957537 7.007687 8.972115 8.261965 6.071028 45 H 4.828217 5.471355 7.275505 6.600863 4.537627 46 H 5.804929 6.862511 8.440015 6.354751 4.010073 47 H 5.388594 6.970174 8.868781 7.527656 5.132708 48 H 6.710712 8.106137 9.919349 8.072278 5.681564 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529370 0.000000 44 H 4.481398 5.962648 4.503877 0.000000 45 H 4.552241 7.168347 6.065374 1.778310 0.000000 46 H 3.524323 6.482464 6.128960 4.755615 4.375899 47 H 4.897005 6.912704 6.021860 4.917778 4.847735 48 H 3.518100 5.185986 4.624879 4.443371 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722592 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119824387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000030 -0.000027 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2832 2384. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000161 -0.000003375 -0.000001480 2 9 -0.000001062 -0.000001276 -0.000000199 3 9 0.000001176 0.000003297 0.000001073 4 8 0.000000516 0.000000814 0.000000604 5 7 -0.000002789 0.000000909 0.000001039 6 7 -0.000002081 0.000001817 0.000001742 7 7 -0.000003315 0.000002361 0.000002309 8 7 0.000000677 -0.000001125 -0.000000773 9 7 0.000001130 0.000001194 0.000000012 10 6 -0.000002415 0.000002289 0.000001534 11 6 -0.000002854 0.000001144 0.000001351 12 6 -0.000001060 -0.000000484 0.000000047 13 6 -0.000000417 -0.000000049 0.000000405 14 6 0.000001203 -0.000000850 -0.000000613 15 6 0.000001845 -0.000000992 -0.000000975 16 6 0.000000257 -0.000001617 -0.000000669 17 6 0.000000036 -0.000002802 -0.000001072 18 6 0.000000424 -0.000001668 -0.000001167 19 6 0.000001218 0.000000739 0.000000104 20 6 0.000000488 -0.000001054 -0.000000500 21 6 0.000000129 -0.000001653 -0.000000788 22 6 0.000000208 -0.000001038 -0.000000673 23 6 0.000000955 0.000000039 -0.000000039 24 6 0.000001130 0.000000882 -0.000000426 25 6 0.000001555 -0.000000070 -0.000000360 26 6 0.000000128 0.000000434 -0.000000149 27 6 0.000000694 0.000001575 0.000000642 28 6 0.000000585 0.000002178 0.000000602 29 6 0.000000342 0.000001452 0.000000454 30 6 -0.000000320 0.000000149 0.000000315 31 6 -0.000000481 -0.000000290 -0.000000191 32 1 -0.000003041 0.000003188 0.000002409 33 1 -0.000002646 0.000001102 0.000001264 34 1 0.000000455 0.000000723 -0.000000137 35 1 0.000000162 -0.000001856 -0.000000911 36 1 -0.000000002 -0.000003707 -0.000001550 37 1 -0.000000434 -0.000002513 -0.000000989 38 1 -0.000000106 -0.000001539 -0.000000610 39 1 0.000001986 0.000001578 0.000000133 40 1 0.000001614 0.000000574 -0.000000247 41 1 0.000000934 0.000002359 0.000000712 42 1 0.000000291 0.000001758 0.000000729 43 1 -0.000000853 -0.000000395 0.000000104 44 1 -0.000002091 -0.000000990 0.000000133 45 1 -0.000001730 -0.000000671 0.000000217 46 1 0.000002559 -0.000000119 -0.000000855 47 1 0.000002587 -0.000001748 -0.000001549 48 1 0.000002250 -0.000000672 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000605 RMS 0.000000112 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= 8.64D-12 DEPred=-2.78D-11 R=-3.11D-01 Trust test=-3.11D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00240 0.00296 0.00375 0.00678 Eigenvalues --- 0.00818 0.00995 0.01312 0.01385 0.01647 Eigenvalues --- 0.01728 0.01813 0.01921 0.02098 0.02104 Eigenvalues --- 0.02151 0.02160 0.02194 0.02199 0.02202 Eigenvalues --- 0.02210 0.02215 0.02227 0.02234 0.02243 Eigenvalues --- 0.02266 0.02268 0.02274 0.02296 0.02438 Eigenvalues --- 0.02491 0.02720 0.03110 0.03818 0.04550 Eigenvalues --- 0.04893 0.05127 0.05305 0.05446 0.05563 Eigenvalues --- 0.05664 0.05972 0.06687 0.06894 0.07356 Eigenvalues --- 0.07737 0.08470 0.08655 0.09480 0.12746 Eigenvalues --- 0.15151 0.15581 0.15886 0.15955 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16021 0.16039 0.16207 0.17236 0.17529 Eigenvalues --- 0.18921 0.19691 0.21544 0.22036 0.22074 Eigenvalues --- 0.22924 0.22943 0.23346 0.23644 0.24104 Eigenvalues --- 0.24600 0.24771 0.24894 0.24931 0.25020 Eigenvalues --- 0.25120 0.25393 0.25919 0.26261 0.27203 Eigenvalues --- 0.28116 0.29411 0.29746 0.30592 0.31369 Eigenvalues --- 0.33186 0.34245 0.34425 0.34586 0.34596 Eigenvalues --- 0.34696 0.34866 0.34959 0.35391 0.35443 Eigenvalues --- 0.35494 0.35512 0.35546 0.35588 0.35655 Eigenvalues --- 0.35707 0.35807 0.36104 0.36328 0.37578 Eigenvalues --- 0.38980 0.39406 0.40173 0.42395 0.42566 Eigenvalues --- 0.43169 0.43852 0.45837 0.46121 0.46600 Eigenvalues --- 0.46857 0.46945 0.47078 0.47443 0.47696 Eigenvalues --- 0.48052 0.49277 0.50418 0.51846 0.52475 Eigenvalues --- 0.53208 0.53653 0.54147 0.56400 0.60127 Eigenvalues --- 0.65014 0.68523 1.30654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.68116265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42731 0.57269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 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2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -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 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.320983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944586 6.662035 2 9 0 -2.015805 10.801286 2.890776 3 9 0 2.345737 9.537570 -0.061195 4 8 0 1.107306 8.410625 4.436694 5 7 0 1.135654 11.166834 5.059073 6 7 0 2.180011 10.896473 5.867475 7 7 0 2.709471 12.546086 4.417484 8 7 0 -0.482222 7.355793 6.490057 9 7 0 3.711461 4.228872 12.043214 10 6 0 3.096600 11.747732 5.447576 11 6 0 1.470254 12.146280 4.199440 12 6 0 -0.086471 10.391515 5.136535 13 6 0 -0.045269 9.172131 4.180292 14 6 0 -1.329638 8.305971 4.364292 15 6 0 -1.301535 7.077268 3.445357 16 6 0 -1.462142 7.859048 5.796980 17 6 0 -2.194858 7.254587 8.033990 18 6 0 -0.875717 7.013205 7.768937 19 6 0 2.937658 4.701858 11.323422 20 6 0 0.107755 6.425901 8.697055 21 6 0 -0.142616 6.375348 10.074514 22 6 0 0.779786 5.807985 10.939365 23 6 0 1.975777 5.288817 10.429601 24 6 0 2.242276 5.341794 9.057278 25 6 0 1.310328 5.908235 8.200327 26 6 0 0.058546 9.665424 2.742076 27 6 0 1.172717 9.356784 1.962736 28 6 0 1.261829 9.847917 0.669267 29 6 0 0.281018 10.645960 0.102858 30 6 0 -0.835392 10.960057 0.871440 31 6 0 -0.924254 10.467952 2.162707 32 1 0 4.075250 11.798977 5.903073 33 1 0 0.787090 12.529974 3.453952 34 1 0 0.981002 7.981514 5.302112 35 1 0 -2.195644 8.925360 4.117015 36 1 0 -2.751485 7.049381 8.936273 37 1 0 -1.056481 6.797123 10.478919 38 1 0 0.584938 5.771938 12.005126 39 1 0 3.171373 4.938487 8.670654 40 1 0 1.505966 5.946964 7.135027 41 1 0 1.964457 8.741300 2.369787 42 1 0 0.393640 11.009108 -0.911516 43 1 0 -1.635851 11.580355 0.485825 44 1 0 -0.933743 11.037847 4.901436 45 1 0 -0.172722 10.050779 6.169872 46 1 0 -0.412649 6.478406 3.654118 47 1 0 -2.188543 6.461733 3.609462 48 1 0 -1.281100 7.383870 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824992 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454574 3.842763 5.507808 2.825747 0.000000 6 N 5.983046 5.145354 6.084671 3.062234 1.348069 7 N 7.641347 5.263401 5.407591 4.435013 2.188806 8 N 2.555611 5.213264 7.461663 2.802779 4.380556 9 N 9.344183 12.639830 13.287746 9.062440 10.175869 10 C 7.256661 5.793934 5.982907 4.014407 2.081751 11 C 6.585854 3.959068 5.071968 3.760737 1.345452 12 C 4.073054 2.988925 5.801832 2.416363 1.449382 13 C 4.022414 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722922 3.832238 5.625975 2.926278 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270187 17 C 1.717148 6.250102 9.558298 5.018093 5.937013 18 C 2.539682 6.280590 8.835223 4.121772 5.351785 19 C 8.189205 11.526028 12.383214 8.033191 9.180697 20 C 3.984725 7.574059 9.560230 4.805092 6.063657 21 C 4.697106 8.643139 10.905236 6.122881 7.053153 22 C 6.072069 9.875635 11.720680 7.011828 7.963776 23 C 6.755771 10.156471 11.324557 6.812845 8.006214 24 C 6.293484 9.271626 10.038017 5.661773 7.151318 25 C 4.977498 7.949618 9.082780 4.524169 6.127874 26 C 5.240026 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649522 3.586775 28 C 7.575368 4.072701 1.343409 4.035244 4.585396 29 C 7.800302 3.615524 2.349150 4.945868 5.056262 30 C 6.866682 2.344419 3.607334 4.794238 4.632931 31 C 5.546921 1.353764 4.062536 3.678430 3.622236 32 H 8.060466 6.868061 6.608908 4.737076 3.123005 33 H 6.736595 3.340920 4.872383 4.247041 2.134494 34 H 4.172159 4.769329 5.748815 0.974185 3.198319 35 H 2.833386 2.248355 6.201321 3.358069 4.124224 36 H 2.453231 7.153044 10.636127 6.081896 6.862648 37 H 4.418210 8.633281 11.409608 6.617692 7.298943 38 H 6.771838 10.729845 12.762308 8.032228 8.812255 39 H 7.120624 9.730684 9.903455 5.851711 7.481976 40 H 4.918029 7.347174 8.085993 3.675535 5.629721 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832772 4.506222 2.588272 5.988721 6.018587 43 H 7.288762 2.556385 4.508353 5.760336 5.363473 44 H 4.097118 2.295555 6.134617 3.359190 2.079397 45 H 3.530529 3.835712 6.740343 2.707857 2.047267 46 H 4.207398 4.673338 5.547137 2.579953 5.133468 47 H 3.480954 4.402052 6.595013 3.917283 5.940508 48 H 4.618735 3.530180 4.882205 3.304296 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473423 6.435962 0.000000 9 N 9.216398 11.328362 7.629034 0.000000 10 C 1.319505 1.359532 5.760544 10.020666 0.000000 11 C 2.201843 1.320244 5.657549 11.368075 2.088464 12 C 2.434378 3.602291 3.347275 10.005232 3.473904 13 C 3.282045 4.362158 2.970695 10.018701 4.255711 14 C 4.613881 5.856262 2.477868 10.049938 5.710587 15 C 5.707377 6.851363 3.165288 10.352132 6.720544 16 C 4.743016 6.424460 1.301486 8.885932 6.002173 17 C 6.090698 8.070410 2.308050 7.753286 7.407930 18 C 5.294601 7.395848 1.381209 6.860332 6.601800 19 C 8.289429 10.453514 6.488479 1.157837 9.175793 20 C 5.682146 7.908243 2.466498 5.386131 6.914781 21 C 6.598056 8.843890 3.731613 4.830843 7.795100 22 C 7.319659 9.573955 4.876957 3.508105 8.414747 23 C 7.231909 9.452608 5.082731 2.596118 8.233736 24 C 6.405715 8.581828 4.250847 3.508976 7.402423 25 C 5.575039 7.767146 2.869439 4.832544 6.698367 26 C 3.972936 4.258240 4.435560 11.375898 4.570067 27 C 4.316512 4.308021 5.219141 11.591235 4.643497 28 C 5.381812 4.839929 6.567648 12.920566 5.459663 29 C 6.074516 5.303194 7.225237 13.982813 6.140637 30 C 5.835843 5.258894 6.684632 13.812721 6.084571 31 C 4.852361 4.754642 5.348541 12.571412 5.347473 32 H 2.099454 2.151859 6.391947 9.753982 1.080675 33 H 3.230116 2.150396 6.131985 12.297791 3.149647 34 H 3.202225 4.960392 1.985891 8.184143 4.322188 35 H 5.108401 6.104104 3.321248 10.944201 6.143617 36 H 6.966871 8.969685 3.350733 7.705714 8.273186 37 H 6.967422 9.163731 4.068526 5.637038 8.189691 38 H 8.153274 10.391103 5.836386 3.486782 9.220630 39 H 6.658694 8.728022 4.893580 3.488468 7.533899 40 H 5.153510 7.237532 2.520650 5.648570 6.247121 41 H 4.114008 4.384576 4.988236 10.816156 4.448951 42 H 7.011314 6.010293 8.300429 14.993484 6.949072 43 H 6.632545 5.939057 7.431594 14.704125 6.858796 44 H 3.263232 3.972656 4.035481 10.906193 4.128664 45 H 2.518332 4.195766 2.731531 9.136609 3.753642 46 H 5.580336 6.866375 2.969377 9.614864 6.580055 47 H 6.621919 7.852566 3.465358 10.532041 7.697609 48 H 6.029984 6.830432 4.170220 11.310432 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215642 4.762443 4.811310 3.914166 4.678143 18 C 6.677825 4.354931 4.269541 3.669999 4.344971 19 C 10.407872 8.932812 8.938988 8.923505 9.256200 20 C 7.403221 5.333022 5.288322 4.936962 5.476377 21 C 8.391752 6.365249 6.524824 6.143530 6.766204 22 C 9.277786 7.445266 7.594950 7.343105 7.880554 23 C 9.278753 7.635898 7.630113 7.537702 7.919533 24 C 8.396168 6.804041 6.609791 6.600684 6.860329 25 C 7.412548 5.606930 5.352695 5.237721 5.549613 26 C 3.204915 2.506327 1.524001 2.531156 3.007154 27 C 3.587849 3.567804 2.536758 3.624012 3.676450 28 C 4.217587 4.697861 3.806900 4.769330 4.685511 29 C 4.521862 5.053484 4.347885 5.121483 5.139294 30 C 4.218852 4.367511 3.843107 4.414574 4.681708 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181406 6.616778 7.566024 33 H 1.081521 2.857831 3.534898 4.811596 5.839043 34 H 4.335957 2.641026 1.931134 2.514723 3.078177 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138737 5.719280 5.869329 4.950119 5.679198 37 H 8.627267 6.511655 6.807049 6.303959 7.043403 38 H 10.116558 8.304747 8.554911 8.274615 8.861845 39 H 8.650886 7.269048 6.959445 7.081229 7.203125 40 H 6.859334 5.126779 4.640958 4.613300 4.772139 41 H 3.896891 3.818954 2.739077 3.875387 3.820021 42 H 5.345478 6.098430 5.430804 6.173393 6.108627 43 H 4.874331 5.044108 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997291 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759900 10.323070 6.779285 27 C 4.887446 7.253960 6.587899 10.602160 7.421272 28 C 6.137513 8.538923 7.937884 11.949952 8.802696 29 C 6.574840 8.974087 8.561759 12.972708 9.575967 30 C 5.854060 8.178067 7.946995 12.753230 9.093313 31 C 4.505957 6.812644 6.585397 11.492646 7.752479 32 H 6.796838 8.031597 7.134222 9.002410 7.239979 33 H 5.689145 7.595951 7.198525 11.306321 8.075353 34 H 2.495765 4.251784 3.235777 7.130276 3.835118 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775725 4.026675 2.685354 4.598117 2.150420 41 H 4.926013 7.182856 6.340641 9.870755 6.988758 42 H 7.640073 10.040858 9.639957 13.998112 10.649514 43 H 6.487424 8.717772 8.630202 13.626600 9.850526 44 H 3.344543 5.071130 4.942031 9.817047 6.063125 45 H 2.570085 3.922073 3.504007 8.052608 4.427760 46 H 2.756713 4.791869 4.175186 8.555636 5.069989 47 H 2.695437 4.495010 4.396461 9.427634 5.581924 48 H 3.437629 5.711868 5.399781 10.230793 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088210 9.051437 7.958909 6.743584 27 C 8.741854 9.660654 9.427676 8.221717 7.128742 28 C 10.123729 11.046643 10.796261 9.572103 8.499430 29 C 10.855945 11.877906 11.756395 10.590673 9.437930 30 C 10.305148 11.424349 11.464034 10.394463 9.156287 31 C 8.941871 10.082102 10.177188 9.156392 7.889058 32 H 8.037852 8.492131 8.202403 7.416469 6.900942 33 H 9.087113 10.060646 10.124575 9.229559 8.163901 34 H 5.159275 6.045109 5.876338 4.760274 3.578630 35 H 6.797742 8.069429 8.394876 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134848 8.768146 7.507087 6.515316 42 H 11.935332 12.947747 12.800227 11.615195 10.482599 43 H 11.012030 12.183269 12.308777 11.288459 10.018306 44 H 7.008960 8.169714 8.489833 7.733249 6.498573 45 H 5.362456 6.454195 6.740743 6.028588 4.845911 46 H 6.426899 7.412569 7.281955 6.126552 4.895075 47 H 6.781606 7.935102 8.076608 7.110915 5.798664 48 H 7.826552 8.927474 8.917201 7.806492 6.524542 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254174 7.026246 7.080643 33 H 3.040261 3.527260 3.895288 3.877557 3.430226 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287526 8.327886 9.606346 10.008031 9.165497 37 H 8.326415 9.167692 10.531438 11.147426 10.472944 38 H 10.061829 10.679241 12.065383 12.865164 12.364985 39 H 8.196442 8.277206 9.579721 10.692826 10.636785 40 H 5.934643 6.204073 7.555335 8.545904 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348273 3.695838 4.802793 5.519161 5.292184 47 H 4.008167 4.731923 5.658273 5.991891 5.437159 48 H 2.668164 3.178418 3.940007 4.283142 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950611 4.913428 0.000000 35 H 2.795593 7.125432 4.725420 3.519429 0.000000 36 H 7.804268 8.852303 8.521400 5.292207 5.201299 37 H 9.091307 8.502445 9.252811 5.688010 6.804478 38 H 11.009242 9.259726 10.901123 7.068910 8.938568 39 H 9.471141 7.452705 9.514697 5.040319 8.089231 40 H 7.146277 6.508839 7.576485 2.788290 5.628602 41 H 3.371775 5.127274 4.112865 3.184806 4.515875 42 H 3.388295 7.785677 4.639520 6.936893 6.027646 43 H 2.134419 7.874709 3.947429 6.557148 4.532979 44 H 2.797410 5.164552 2.698688 3.628768 2.582695 45 H 4.098318 4.601374 3.800509 2.523082 3.094028 46 H 4.289817 7.314882 6.172594 2.630110 3.062831 47 H 4.443120 8.542945 6.760334 3.901386 2.515376 48 H 3.113499 7.776569 5.645935 3.730011 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869269 10.176440 7.457812 5.543108 42 H 11.070239 12.230523 13.939303 11.678451 9.571281 43 H 9.653209 11.094004 13.090603 11.585130 9.263800 44 H 5.957513 7.007648 8.972101 8.262032 6.071095 45 H 4.828186 5.471307 7.275487 6.600940 4.537711 46 H 5.804940 6.862508 8.440000 6.354698 4.010017 47 H 5.388613 6.970186 8.868776 7.527592 5.132640 48 H 6.710724 8.106136 9.919338 8.072239 5.681526 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482467 6.128963 4.755612 4.375893 47 H 4.897002 6.912707 6.021865 4.917777 4.847730 48 H 3.518097 5.185990 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117741553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000049 -0.000003279 -0.000001437 2 9 -0.000001011 -0.000001377 -0.000000297 3 9 0.000001240 0.000003274 0.000001058 4 8 0.000000510 0.000000959 0.000000273 5 7 -0.000002136 0.000000755 0.000001046 6 7 -0.000002283 0.000001565 0.000001358 7 7 -0.000003095 0.000002310 0.000002000 8 7 0.000000675 -0.000000993 -0.000000664 9 7 0.000001244 0.000001213 0.000000149 10 6 -0.000002867 0.000002475 0.000001933 11 6 -0.000002722 0.000001411 0.000001460 12 6 -0.000001491 -0.000000261 0.000000336 13 6 -0.000000100 -0.000000016 0.000000007 14 6 0.000000592 -0.000001183 -0.000000701 15 6 0.000002053 -0.000000891 -0.000001018 16 6 0.000000454 -0.000001628 -0.000000873 17 6 0.000000068 -0.000002893 -0.000001313 18 6 0.000000448 -0.000001716 -0.000000903 19 6 0.000001096 0.000000702 -0.000000028 20 6 0.000000594 -0.000001085 -0.000000632 21 6 0.000000082 -0.000001668 -0.000000750 22 6 0.000000253 -0.000001092 -0.000000564 23 6 0.000000959 0.000000094 -0.000000246 24 6 0.000001442 0.000000713 -0.000000101 25 6 0.000001262 0.000000128 -0.000000357 26 6 0.000000019 0.000000507 0.000000178 27 6 0.000000611 0.000001693 0.000000548 28 6 0.000000718 0.000002100 0.000000722 29 6 0.000000182 0.000001414 0.000000558 30 6 -0.000000376 0.000000211 0.000000207 31 6 -0.000000432 -0.000000240 0.000000051 32 1 -0.000003077 0.000003182 0.000002331 33 1 -0.000002776 0.000000948 0.000001243 34 1 0.000000522 0.000000614 0.000000118 35 1 0.000000180 -0.000001881 -0.000000874 36 1 -0.000000038 -0.000003668 -0.000001597 37 1 -0.000000421 -0.000002608 -0.000001013 38 1 -0.000000119 -0.000001568 -0.000000640 39 1 0.000001931 0.000001656 0.000000130 40 1 0.000001631 0.000000598 -0.000000243 41 1 0.000001012 0.000002270 0.000000692 42 1 0.000000278 0.000001778 0.000000690 43 1 -0.000000767 -0.000000393 0.000000064 44 1 -0.000002022 -0.000000967 0.000000186 45 1 -0.000001632 -0.000000657 0.000000230 46 1 0.000002516 -0.000000182 -0.000000843 47 1 0.000002548 -0.000001725 -0.000001539 48 1 0.000002196 -0.000000599 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= -1.82D-12 DEPred=-4.32D-11 R= 4.21D-02 Trust test= 4.21D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00199 0.00292 0.00364 0.00688 Eigenvalues --- 0.00846 0.00992 0.01312 0.01431 0.01649 Eigenvalues --- 0.01734 0.01815 0.01921 0.02096 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02199 0.02204 Eigenvalues --- 0.02210 0.02214 0.02228 0.02234 0.02243 Eigenvalues --- 0.02267 0.02270 0.02277 0.02295 0.02436 Eigenvalues --- 0.02490 0.02722 0.03102 0.03856 0.04553 Eigenvalues --- 0.04891 0.05114 0.05328 0.05460 0.05567 Eigenvalues --- 0.05666 0.05985 0.06673 0.06886 0.07527 Eigenvalues --- 0.07755 0.08457 0.08669 0.09519 0.12767 Eigenvalues --- 0.15197 0.15603 0.15929 0.15957 0.15988 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16009 Eigenvalues --- 0.16028 0.16042 0.16231 0.17227 0.17508 Eigenvalues --- 0.18908 0.19917 0.21523 0.22042 0.22054 Eigenvalues --- 0.22834 0.22962 0.23345 0.23664 0.24134 Eigenvalues --- 0.24616 0.24751 0.24900 0.24941 0.25019 Eigenvalues --- 0.25105 0.25462 0.25928 0.26379 0.27088 Eigenvalues --- 0.28341 0.29398 0.29764 0.30630 0.31499 Eigenvalues --- 0.33204 0.34253 0.34412 0.34595 0.34600 Eigenvalues --- 0.34722 0.34882 0.34994 0.35405 0.35447 Eigenvalues --- 0.35496 0.35516 0.35546 0.35591 0.35660 Eigenvalues --- 0.35711 0.35818 0.36108 0.36316 0.37663 Eigenvalues --- 0.39036 0.39481 0.40238 0.42440 0.42570 Eigenvalues --- 0.43165 0.43855 0.45838 0.46164 0.46602 Eigenvalues --- 0.46954 0.47076 0.47232 0.47464 0.47696 Eigenvalues --- 0.48060 0.49453 0.50491 0.51990 0.52527 Eigenvalues --- 0.53179 0.53656 0.54170 0.56394 0.60123 Eigenvalues --- 0.65025 0.68491 1.30769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.63232360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72416 0.27584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 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-0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 0.00000 3.13633 D105 -0.02021 0.00000 -0.00000 0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 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 0.000012 0.000004 NO Predicted change in Energy=-6.454998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944584 6.662035 2 9 0 -2.015804 10.801289 2.890777 3 9 0 2.345732 9.537564 -0.061199 4 8 0 1.107303 8.410623 4.436693 5 7 0 1.135659 11.166830 5.059074 6 7 0 2.180011 10.896468 5.867481 7 7 0 2.709483 12.546073 4.417487 8 7 0 -0.482223 7.355797 6.490058 9 7 0 3.711466 4.228881 12.043214 10 6 0 3.096605 11.747722 5.447583 11 6 0 1.470266 12.146273 4.199440 12 6 0 -0.086470 10.391516 5.136534 13 6 0 -0.045271 9.172131 4.180291 14 6 0 -1.329641 8.305974 4.364293 15 6 0 -1.301541 7.077271 3.445358 16 6 0 -1.462144 7.859050 5.796981 17 6 0 -2.194860 7.254585 8.033990 18 6 0 -0.875718 7.013206 7.768937 19 6 0 2.937662 4.701865 11.323422 20 6 0 0.107756 6.425903 8.697055 21 6 0 -0.142624 6.375332 10.074512 22 6 0 0.779779 5.807971 10.939362 23 6 0 1.975779 5.288823 10.429601 24 6 0 2.242287 5.341817 9.057280 25 6 0 1.310337 5.908257 8.200329 26 6 0 0.058544 9.665423 2.742075 27 6 0 1.172714 9.356781 1.962734 28 6 0 1.261825 9.847914 0.669265 29 6 0 0.281015 10.645958 0.102856 30 6 0 -0.835393 10.960058 0.871440 31 6 0 -0.924255 10.467953 2.162706 32 1 0 4.075254 11.798963 5.903083 33 1 0 0.787106 12.529967 3.453947 34 1 0 0.980998 7.981515 5.302111 35 1 0 -2.195646 8.925364 4.117016 36 1 0 -2.751487 7.049378 8.936272 37 1 0 -1.056497 6.797090 10.478916 38 1 0 0.584924 5.771909 12.005122 39 1 0 3.171391 4.938526 8.670658 40 1 0 1.505982 5.946999 7.135031 41 1 0 1.964453 8.741296 2.369784 42 1 0 0.393637 11.009105 -0.911518 43 1 0 -1.635851 11.580357 0.485825 44 1 0 -0.933739 11.037851 4.901433 45 1 0 -0.172724 10.050781 6.169871 46 1 0 -0.412655 6.478407 3.654117 47 1 0 -2.188549 6.461737 3.609463 48 1 0 -1.281107 7.383872 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824996 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454578 3.842766 5.507811 2.825745 0.000000 6 N 5.983046 5.145357 6.084680 3.062235 1.348069 7 N 7.641351 5.263408 5.407593 4.435008 2.188806 8 N 2.555611 5.213264 7.461662 2.802777 4.380552 9 N 9.344183 12.639829 13.287744 9.062439 10.175860 10 C 7.256662 5.793939 5.982916 4.014405 2.081751 11 C 6.585861 3.959074 5.071967 3.760732 1.345452 12 C 4.073059 2.988925 5.801833 2.416363 1.449382 13 C 4.022416 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722919 3.832238 5.625974 2.926278 5.026780 16 C 1.734530 4.172449 7.185791 2.959168 4.270186 17 C 1.717148 6.250105 9.558297 5.018092 5.937014 18 C 2.539683 6.280591 8.835222 4.121771 5.351783 19 C 8.189206 11.526027 12.383213 8.033190 9.180688 20 C 3.984725 7.574060 9.560229 4.805091 6.063652 21 C 4.697106 8.643145 10.905240 6.122886 7.053161 22 C 6.072068 9.875639 11.720684 7.011832 7.963782 23 C 6.755771 10.156471 11.324555 6.812844 8.006206 24 C 6.293485 9.271620 10.038010 5.661765 7.151297 25 C 4.977499 7.949612 9.082772 4.524159 6.127853 26 C 5.240028 2.369646 3.620210 2.355026 2.963593 27 C 6.417393 3.621397 2.346265 2.649522 3.586777 28 C 7.575369 4.072701 1.343409 4.035244 4.585399 29 C 7.800304 3.615524 2.349150 4.945869 5.056266 30 C 6.866684 2.344419 3.607334 4.794238 4.632934 31 C 5.546924 1.353764 4.062536 3.678430 3.622240 32 H 8.060465 6.868066 6.608920 4.737075 3.123005 33 H 6.736604 3.340927 4.872375 4.247035 2.134494 34 H 4.172158 4.769328 5.748816 0.974185 3.198315 35 H 2.833387 2.248355 6.201322 3.358069 4.124225 36 H 2.453231 7.153047 10.636127 6.081896 6.862651 37 H 4.418209 8.633292 11.409618 6.617702 7.298963 38 H 6.771837 10.729852 12.762315 8.032235 8.812267 39 H 7.120625 9.730674 9.903443 5.851699 7.481946 40 H 4.918031 7.347163 8.085979 3.675516 5.629687 41 H 6.583255 4.511924 2.586328 2.261893 3.715158 42 H 8.832773 4.506222 2.588272 5.988721 6.018591 43 H 7.288765 2.556385 4.508353 5.760336 5.363477 44 H 4.097127 2.295554 6.134615 3.359190 2.079397 45 H 3.530532 3.835710 6.740344 2.707857 2.047267 46 H 4.207394 4.673338 5.547136 2.579953 5.133468 47 H 3.480948 4.402052 6.595012 3.917283 5.940507 48 H 4.618732 3.530180 4.882204 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473416 6.435955 0.000000 9 N 9.216385 11.328344 7.629034 0.000000 10 C 1.319505 1.359532 5.760536 10.020647 0.000000 11 C 2.201843 1.320244 5.657544 11.368063 2.088464 12 C 2.434378 3.602291 3.347274 10.005230 3.473904 13 C 3.282046 4.362157 2.970694 10.018700 4.255711 14 C 4.613881 5.856262 2.477868 10.049939 5.710587 15 C 5.707377 6.851362 3.165290 10.352134 6.720544 16 C 4.743013 6.424458 1.301486 8.885932 6.002169 17 C 6.090695 8.070411 2.308050 7.753286 7.407927 18 C 5.294595 7.395844 1.381209 6.860332 6.601793 19 C 8.289417 10.453498 6.488480 1.157837 9.175775 20 C 5.682137 7.908235 2.466498 5.386131 6.914770 21 C 6.598062 8.843896 3.731615 4.830843 7.795105 22 C 7.319661 9.573957 4.876958 3.508105 8.414747 23 C 7.231897 9.452594 5.082731 2.596118 8.233720 24 C 6.405688 8.581798 4.250846 3.508976 7.402391 25 C 5.575012 7.767118 2.869437 4.832544 6.698337 26 C 3.972941 4.258243 4.435559 11.375896 4.570072 27 C 4.316519 4.308022 5.219140 11.591234 4.643504 28 C 5.381820 4.839933 6.567647 12.920565 5.459671 29 C 6.074524 5.303200 7.225237 13.982812 6.140646 30 C 5.835849 5.258901 6.684632 13.812719 6.084580 31 C 4.852366 4.754648 5.348540 12.571411 5.347480 32 H 2.099454 2.151859 6.391937 9.753958 1.080675 33 H 3.230116 2.150396 6.131982 12.297781 3.149647 34 H 3.202222 4.960385 1.985890 8.184142 4.322184 35 H 5.108401 6.104107 3.321248 10.944201 6.143618 36 H 6.966868 8.969687 3.350733 7.705715 8.273184 37 H 6.967440 9.163751 4.068529 5.637038 8.189708 38 H 8.153284 10.391114 5.836388 3.486782 9.220640 39 H 6.658656 8.727978 4.893578 3.488468 7.533854 40 H 5.153469 7.237489 2.520647 5.648570 6.247075 41 H 4.114015 4.384574 4.988235 10.816154 4.448956 42 H 7.011323 6.010300 8.300429 14.993482 6.949083 43 H 6.632552 5.939066 7.431594 14.704123 6.858805 44 H 3.263231 3.972657 4.035483 10.906192 4.128665 45 H 2.518331 4.195766 2.731529 9.136608 3.753641 46 H 5.580337 6.866371 2.969379 9.614867 6.580053 47 H 6.621918 7.852565 3.465360 10.532045 7.697608 48 H 6.029986 6.830433 4.170222 11.310435 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215645 4.762447 4.811311 3.914166 4.678141 18 C 6.677823 4.354933 4.269541 3.670000 4.344971 19 C 10.407861 8.932810 8.938987 8.923505 9.256203 20 C 7.403216 5.333022 5.288321 4.936963 5.476378 21 C 8.391761 6.365259 6.524830 6.143532 6.766202 22 C 9.277791 7.445274 7.594954 7.343106 7.880553 23 C 9.278743 7.635897 7.630112 7.537703 7.919535 24 C 8.396145 6.804030 6.609784 6.600683 6.860334 25 C 7.412525 5.606918 5.352687 5.237719 5.549617 26 C 3.204916 2.506327 1.524001 2.531156 3.007154 27 C 3.587848 3.567804 2.536758 3.624012 3.676449 28 C 4.217587 4.697861 3.806900 4.769330 4.685510 29 C 4.521865 5.053484 4.347885 5.121483 5.139293 30 C 4.218857 4.367511 3.843107 4.414575 4.681708 31 C 3.563533 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181407 6.616777 7.566024 33 H 1.081521 2.857832 3.534895 4.811597 5.839042 34 H 4.335952 2.641025 1.931134 2.514723 3.078177 35 H 4.880569 2.763629 2.165413 1.093049 2.160093 36 H 8.138741 5.719285 5.869331 4.950118 5.679196 37 H 8.627288 6.511674 6.807061 6.303963 7.043400 38 H 10.116571 8.304760 8.554918 8.274618 8.861844 39 H 8.650851 7.269030 6.959434 7.081227 7.203132 40 H 6.859298 5.126756 4.640943 4.613297 4.772147 41 H 3.896887 3.818955 2.739077 3.875387 3.820020 42 H 5.345481 6.098430 5.430804 6.173393 6.108626 43 H 4.874337 5.044108 4.688132 5.085063 5.398925 44 H 2.738728 1.091277 2.188682 2.812190 4.235756 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487137 3.722536 1.400320 26 C 3.861078 6.236532 5.759900 10.323069 6.779285 27 C 4.887445 7.253960 6.587899 10.602159 7.421271 28 C 6.137512 8.538923 7.937884 11.949950 8.802696 29 C 6.574840 8.974088 8.561759 12.972707 9.575967 30 C 5.854060 8.178069 7.946996 12.753229 9.093313 31 C 4.505957 6.812646 6.585397 11.492645 7.752479 32 H 6.796833 8.031592 7.134214 9.002388 7.239966 33 H 5.689147 7.595957 7.198525 11.306312 8.075351 34 H 2.495764 4.251784 3.235776 7.130275 3.835117 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735477 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185235 5.879297 4.636430 2.673536 3.405709 40 H 3.775724 4.026678 2.685354 4.598117 2.150420 41 H 4.926012 7.182856 6.340640 9.870753 6.988757 42 H 7.640073 10.040859 9.639957 13.998110 10.649514 43 H 6.487425 8.717774 8.630203 13.626599 9.850526 44 H 3.344546 5.071138 4.942035 9.817046 6.063128 45 H 2.570084 3.922076 3.504008 8.052607 4.427761 46 H 2.756713 4.791867 4.175186 8.555639 5.069990 47 H 2.695437 4.495006 4.396461 9.427637 5.581925 48 H 3.437629 5.711866 5.399781 10.230795 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039267 9.088215 9.051436 7.958902 6.743577 27 C 8.741859 9.660658 9.427674 8.221709 7.128734 28 C 10.123734 11.046647 10.796259 9.572095 8.499422 29 C 10.855950 11.877911 11.756394 10.590666 9.437923 30 C 10.305153 11.424354 11.464033 10.394456 9.156281 31 C 8.941877 10.082106 10.177188 9.156386 7.889051 32 H 8.037854 8.492129 8.202384 7.416432 6.900908 33 H 9.087123 10.060652 10.124567 9.229539 8.163881 34 H 5.159279 6.045113 5.876337 4.760267 3.578621 35 H 6.797744 8.069430 8.394877 7.546076 6.169952 36 H 2.925080 4.245386 5.260858 5.279032 4.282778 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330690 9.134852 8.768144 7.507080 6.515308 42 H 11.935338 12.947752 12.800226 11.615188 10.482593 43 H 11.012036 12.183274 12.308776 11.288453 10.018300 44 H 7.008972 8.169723 8.489833 7.733240 6.498563 45 H 5.362467 6.454204 6.740743 6.028577 4.845899 46 H 6.426897 7.412569 7.281958 6.126558 4.895081 47 H 6.781602 7.935099 8.076611 7.110923 5.798672 48 H 7.826551 8.927474 8.917203 7.806496 6.524546 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469492 6.254185 7.026258 7.080653 33 H 3.040259 3.527254 3.895282 3.877555 3.430228 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064977 36 H 7.287527 8.327887 9.606346 10.008032 9.165498 37 H 8.326425 9.167702 10.531448 11.147437 10.472955 38 H 10.061837 10.679249 12.065391 12.865172 12.364993 39 H 8.196431 8.277193 9.579709 10.692815 10.636774 40 H 5.934629 6.204058 7.555322 8.545891 8.357355 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348272 3.695837 4.802791 5.519159 5.292183 47 H 4.008166 4.731922 5.658272 5.991891 5.437159 48 H 2.668164 3.178417 3.940007 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950606 4.913423 0.000000 35 H 2.795594 7.125433 4.725424 3.519428 0.000000 36 H 7.804270 8.852298 8.521407 5.292207 5.201299 37 H 9.091318 8.502461 9.252833 5.688019 6.804482 38 H 11.009250 9.259733 10.901138 7.068916 8.938571 39 H 9.471131 7.452653 9.514665 5.040308 8.089229 40 H 7.146264 6.508790 7.576452 2.788271 5.628599 41 H 3.371775 5.127281 4.112856 3.184807 4.515875 42 H 3.388295 7.785689 4.639518 6.936893 6.027647 43 H 2.134419 7.874719 3.947434 6.557148 4.532980 44 H 2.797409 5.164552 2.698691 3.628767 2.582696 45 H 4.098317 4.601373 3.800510 2.523082 3.094025 46 H 4.289816 7.314881 6.172590 2.630111 3.062831 47 H 4.443120 8.542945 6.760334 3.901386 2.515377 48 H 3.113498 7.776571 5.645934 3.730012 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305730 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752447 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869278 10.176448 7.457799 5.543092 42 H 11.070240 12.230533 13.939311 11.678439 9.571268 43 H 9.653211 11.094015 13.090611 11.585119 9.263789 44 H 5.957520 7.007669 8.972116 8.262016 6.071076 45 H 4.828189 5.471327 7.275501 6.600923 4.537688 46 H 5.804938 6.862504 8.439998 6.354707 4.010028 47 H 5.388609 6.970178 8.868770 7.527604 5.132655 48 H 6.710721 8.106134 9.919338 8.072244 5.681532 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503873 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524318 6.482465 6.128963 4.755613 4.375893 47 H 4.897001 6.912707 6.021865 4.917779 4.847729 48 H 3.518097 5.185989 4.624885 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118460100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000009 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 3144 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3409 126. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000114 -0.000003178 -0.000001429 2 9 -0.000001041 -0.000001393 -0.000000294 3 9 0.000001249 0.000003277 0.000001055 4 8 0.000000511 0.000000965 0.000000252 5 7 -0.000002297 0.000000911 0.000001041 6 7 -0.000002204 0.000001438 0.000001365 7 7 -0.000003253 0.000002497 0.000002153 8 7 0.000000644 -0.000001006 -0.000000627 9 7 0.000001266 0.000001170 0.000000176 10 6 -0.000002790 0.000002422 0.000001844 11 6 -0.000002639 0.000001217 0.000001290 12 6 -0.000001522 -0.000000293 0.000000355 13 6 -0.000000057 0.000000017 0.000000052 14 6 0.000000651 -0.000001135 -0.000000686 15 6 0.000002037 -0.000000918 -0.000001027 16 6 0.000000329 -0.000001754 -0.000000919 17 6 0.000000096 -0.000002975 -0.000001335 18 6 0.000000432 -0.000001658 -0.000000854 19 6 0.000000942 0.000000828 -0.000000189 20 6 0.000000583 -0.000001060 -0.000000645 21 6 0.000000121 -0.000001652 -0.000000727 22 6 0.000000408 -0.000001110 -0.000000591 23 6 0.000000972 0.000000067 -0.000000146 24 6 0.000001362 0.000000677 -0.000000048 25 6 0.000001309 0.000000059 -0.000000334 26 6 0.000000078 0.000000509 0.000000208 27 6 0.000000623 0.000001685 0.000000557 28 6 0.000000680 0.000002117 0.000000713 29 6 0.000000204 0.000001403 0.000000550 30 6 -0.000000369 0.000000205 0.000000193 31 6 -0.000000416 -0.000000210 0.000000030 32 1 -0.000003073 0.000003183 0.000002348 33 1 -0.000002754 0.000000944 0.000001280 34 1 0.000000563 0.000000612 0.000000099 35 1 0.000000163 -0.000001874 -0.000000873 36 1 -0.000000037 -0.000003675 -0.000001586 37 1 -0.000000414 -0.000002543 -0.000001005 38 1 -0.000000103 -0.000001510 -0.000000668 39 1 0.000001893 0.000001612 0.000000119 40 1 0.000001606 0.000000557 -0.000000259 41 1 0.000001002 0.000002284 0.000000697 42 1 0.000000278 0.000001775 0.000000699 43 1 -0.000000781 -0.000000396 0.000000067 44 1 -0.000001992 -0.000000978 0.000000198 45 1 -0.000001632 -0.000000623 0.000000220 46 1 0.000002509 -0.000000164 -0.000000844 47 1 0.000002546 -0.000001725 -0.000001539 48 1 0.000002199 -0.000000602 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000055 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= -1.09D-11 DEPred=-6.45D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00270 0.00338 0.00376 0.00687 Eigenvalues --- 0.00810 0.01000 0.01322 0.01366 0.01648 Eigenvalues --- 0.01729 0.01813 0.01921 0.02098 0.02103 Eigenvalues --- 0.02151 0.02161 0.02194 0.02198 0.02202 Eigenvalues --- 0.02210 0.02214 0.02227 0.02234 0.02243 Eigenvalues --- 0.02267 0.02269 0.02273 0.02298 0.02434 Eigenvalues --- 0.02490 0.02724 0.03105 0.03816 0.04547 Eigenvalues --- 0.04883 0.05133 0.05296 0.05456 0.05563 Eigenvalues --- 0.05664 0.05967 0.06681 0.06882 0.07338 Eigenvalues --- 0.07741 0.08459 0.08636 0.09480 0.12730 Eigenvalues --- 0.15009 0.15567 0.15872 0.15958 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16049 0.16207 0.17253 0.17508 Eigenvalues --- 0.18938 0.19623 0.21570 0.22031 0.22056 Eigenvalues --- 0.22869 0.22938 0.23353 0.23643 0.24106 Eigenvalues --- 0.24595 0.24750 0.24875 0.24935 0.25015 Eigenvalues --- 0.25102 0.25366 0.25907 0.26230 0.27285 Eigenvalues --- 0.28101 0.29407 0.29746 0.30586 0.31329 Eigenvalues --- 0.33188 0.34261 0.34375 0.34572 0.34604 Eigenvalues --- 0.34696 0.34866 0.34955 0.35389 0.35445 Eigenvalues --- 0.35493 0.35508 0.35545 0.35588 0.35654 Eigenvalues --- 0.35705 0.35806 0.36105 0.36302 0.37473 Eigenvalues --- 0.38999 0.39455 0.40139 0.42337 0.42566 Eigenvalues --- 0.43158 0.43844 0.45838 0.46134 0.46563 Eigenvalues --- 0.46865 0.46943 0.47081 0.47458 0.47701 Eigenvalues --- 0.48047 0.49280 0.50401 0.51840 0.52444 Eigenvalues --- 0.53201 0.53658 0.54137 0.56378 0.60108 Eigenvalues --- 0.64979 0.68410 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.63544108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53336293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07976 A54 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12111 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22660 -0.00000 0.00000 0.00001 0.00001 1.22661 D6 -0.89399 0.00000 0.00000 0.00001 0.00001 -0.89398 D7 -2.99175 -0.00000 0.00000 0.00001 0.00001 -2.99174 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 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3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.358436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.944632 6.662047 2 9 0 -2.015811 10.801264 2.890768 3 9 0 2.345757 9.537593 -0.061185 4 8 0 1.107318 8.410638 4.436700 5 7 0 1.135633 11.166853 5.059068 6 7 0 2.179999 10.896504 5.867463 7 7 0 2.709422 12.546137 4.417482 8 7 0 -0.482217 7.355777 6.490054 9 7 0 3.711437 4.228808 12.043204 10 6 0 3.096571 11.747782 5.447565 11 6 0 1.470211 12.146312 4.199442 12 6 0 -0.086481 10.391517 5.136534 13 6 0 -0.045264 9.172132 4.180293 14 6 0 -1.329624 8.305958 4.364289 15 6 0 -1.301498 7.077249 3.445363 16 6 0 -1.462132 7.859046 5.796979 17 6 0 -2.194842 7.254631 8.034004 18 6 0 -0.875708 7.013215 7.768941 19 6 0 2.937639 4.701807 11.323415 20 6 0 0.107757 6.425896 8.697057 21 6 0 -0.142584 6.375403 10.074523 22 6 0 0.779812 5.808024 10.939371 23 6 0 1.975764 5.288782 10.429597 24 6 0 2.242234 5.341698 9.057265 25 6 0 1.310293 5.908156 8.200317 26 6 0 0.058552 9.665424 2.742077 27 6 0 1.172731 9.356796 1.962742 28 6 0 1.261842 9.847929 0.669273 29 6 0 0.281024 10.645959 0.102858 30 6 0 -0.835392 10.960045 0.871436 31 6 0 -0.924254 10.467941 2.162703 32 1 0 4.075222 11.799039 5.903057 33 1 0 0.787036 12.529999 3.453959 34 1 0 0.981013 7.981521 5.302114 35 1 0 -2.195636 8.925335 4.116999 36 1 0 -2.751464 7.049446 8.936294 37 1 0 -1.056419 6.797237 10.478935 38 1 0 0.584988 5.772024 12.005138 39 1 0 3.171303 4.938334 8.670633 40 1 0 1.505906 5.946839 7.135011 41 1 0 1.964476 8.741322 2.369797 42 1 0 0.393646 11.009106 -0.911516 43 1 0 -1.635857 11.580333 0.485816 44 1 0 -0.933762 11.037837 4.901433 45 1 0 -0.172727 10.050783 6.169872 46 1 0 -0.412610 6.478395 3.654140 47 1 0 -2.188504 6.461708 3.609460 48 1 0 -1.281051 7.383844 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824963 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662369 4.225984 4.799451 0.000000 5 N 5.454532 3.842757 5.507802 2.825750 0.000000 6 N 5.983014 5.145348 6.084651 3.062230 1.348069 7 N 7.641303 5.263389 5.407592 4.435027 2.188806 8 N 2.555611 5.213267 7.461667 2.802786 4.380577 9 N 9.344181 12.639843 13.287758 9.062452 10.175922 10 C 7.256625 5.793924 5.982891 4.014412 2.081751 11 C 6.585807 3.959057 5.071975 3.760750 1.345452 12 C 4.073011 2.988925 5.801831 2.416362 1.449382 13 C 4.022397 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978031 5.883041 2.440264 3.839913 15 C 3.722949 3.832246 5.625979 2.926273 5.026780 16 C 1.734530 4.172442 7.185793 2.959170 4.270185 17 C 1.717148 6.250083 9.558297 5.018088 5.936984 18 C 2.539682 6.280584 8.835225 4.121773 5.351786 19 C 8.189204 11.526039 12.383225 8.033202 9.180745 20 C 3.984725 7.574060 9.560235 4.805097 6.063676 21 C 4.697108 8.643123 10.905222 6.122866 7.053129 22 C 6.072070 9.875625 11.720670 7.011817 7.963769 23 C 6.755769 10.156480 11.324566 6.812855 8.006255 24 C 6.293481 9.271650 10.038047 5.661806 7.151403 25 C 4.977495 7.949641 9.082809 4.524204 6.127956 26 C 5.240012 2.369647 3.620210 2.355026 2.963586 27 C 6.417385 3.621397 2.346265 2.649522 3.586770 28 C 7.575360 4.072701 1.343409 4.035244 4.585389 29 C 7.800290 3.615524 2.349150 4.945868 5.056254 30 C 6.866664 2.344419 3.607334 4.794237 4.632923 31 C 5.546901 1.353764 4.062536 3.678430 3.622229 32 H 8.060435 6.868051 6.608886 4.737080 3.123005 33 H 6.736542 3.340907 4.872406 4.247057 2.134493 34 H 4.172153 4.769329 5.748814 0.974185 3.198331 35 H 2.833383 2.248353 6.201317 3.358069 4.124227 36 H 2.453232 7.153022 10.636125 6.081890 6.862612 37 H 4.418213 8.633247 11.409578 6.617659 7.298876 38 H 6.771840 10.729826 12.762287 8.032208 8.812223 39 H 7.120620 9.730722 9.903502 5.851762 7.482099 40 H 4.918023 7.347213 8.086044 3.675603 5.629847 41 H 6.583252 4.511924 2.586328 2.261894 3.715153 42 H 8.832760 4.506222 2.588271 5.988721 6.018580 43 H 7.288741 2.556385 4.508353 5.760335 5.363465 44 H 4.097063 2.295555 6.134619 3.359190 2.079396 45 H 3.530485 3.835715 6.740341 2.707854 2.047267 46 H 4.207421 4.673349 5.547155 2.579951 5.133470 47 H 3.481000 4.402055 6.595015 3.917281 5.940508 48 H 4.618761 3.530194 4.882201 3.304283 5.218928 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473450 6.435989 0.000000 9 N 9.216466 11.328443 7.629033 0.000000 10 C 1.319505 1.359532 5.760573 10.020752 0.000000 11 C 2.201843 1.320244 5.657570 11.368138 2.088464 12 C 2.434379 3.602291 3.347288 10.005261 3.473905 13 C 3.282041 4.362163 2.970702 10.018714 4.255711 14 C 4.613883 5.856265 2.477866 10.049935 5.710590 15 C 5.707372 6.851368 3.165271 10.352101 6.720543 16 C 4.743019 6.424461 1.301486 8.885931 6.002177 17 C 6.090679 8.070383 2.308051 7.753284 7.407909 18 C 5.294611 7.395855 1.381209 6.860331 6.601811 19 C 8.289493 10.453588 6.488478 1.157837 9.175872 20 C 5.682176 7.908272 2.466498 5.386130 6.914815 21 C 6.598038 8.843869 3.731609 4.830843 7.795083 22 C 7.319659 9.573954 4.876954 3.508104 8.414750 23 C 7.231966 9.452671 5.082730 2.596118 8.233804 24 C 6.405824 8.581946 4.250849 3.508976 7.402549 25 C 5.575142 7.767252 2.869443 4.832544 6.698482 26 C 3.972924 4.258239 4.435564 11.375910 4.570059 27 C 4.316495 4.308023 5.219145 11.591247 4.643486 28 C 5.381793 4.839927 6.567652 12.920578 5.459648 29 C 6.074500 5.303185 7.225241 13.982826 6.140620 30 C 5.835829 5.258882 6.684635 13.812733 6.084556 31 C 4.852350 4.754633 5.348544 12.571424 5.347462 32 H 2.099455 2.151859 6.391979 9.754084 1.080675 33 H 3.230116 2.150396 6.132001 12.297846 3.149647 34 H 3.202235 4.960413 1.985899 8.184152 4.322206 35 H 5.108406 6.104105 3.321250 10.944204 6.143620 36 H 6.966843 8.969646 3.350733 7.705710 8.273155 37 H 6.967357 9.163658 4.068519 5.637039 8.189621 38 H 8.153246 10.391071 5.836382 3.486782 9.220601 39 H 6.658847 8.728190 4.893584 3.488467 7.534078 40 H 5.153665 7.237689 2.520656 5.648571 6.247289 41 H 4.113991 4.384584 4.988242 10.816166 4.448943 42 H 7.011297 6.010283 8.300432 14.993496 6.949054 43 H 6.632533 5.939042 7.431596 14.704138 6.858780 44 H 3.263233 3.972652 4.035489 10.906220 4.128664 45 H 2.518336 4.195766 2.731548 9.136637 3.753644 46 H 5.580332 6.866387 2.969352 9.614821 6.580058 47 H 6.621918 7.852570 3.465341 10.532007 7.697611 48 H 6.029972 6.830432 4.170204 11.310398 6.892926 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338080 1.550160 0.000000 14 C 4.755478 2.547807 1.560030 0.000000 15 C 5.826355 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956689 2.519005 1.506616 2.483366 17 C 7.215610 4.762413 4.811298 3.914166 4.678156 18 C 6.677825 4.354925 4.269539 3.669998 4.344965 19 C 10.407929 8.932838 8.938999 8.923501 9.256171 20 C 7.403241 5.333030 5.288326 4.936960 5.476362 21 C 8.391727 6.365223 6.524808 6.143524 6.766198 22 C 9.277779 7.445253 7.594940 7.343099 7.880542 23 C 9.278800 7.635921 7.630122 7.537699 7.919507 24 C 8.396263 6.804096 6.609821 6.600685 6.860293 25 C 7.412636 5.606985 5.352726 5.237722 5.549578 26 C 3.204917 2.506326 1.524001 2.531157 3.007159 27 C 3.587857 3.567803 2.536758 3.624013 3.676454 28 C 4.217591 4.697859 3.806900 4.769330 4.685516 29 C 4.521861 5.053483 4.347885 5.121483 5.139301 30 C 4.218846 4.367511 3.843107 4.414574 4.681716 31 C 3.563523 3.090530 2.553902 3.112150 3.644767 32 H 3.131930 4.459647 5.181405 6.616781 7.566022 33 H 1.081521 2.857830 3.534905 4.811598 5.839052 34 H 4.335976 2.641031 1.931135 2.514721 3.078164 35 H 4.880566 2.763634 2.165414 1.093049 2.160092 36 H 8.138695 5.719244 5.869316 4.950119 5.679216 37 H 8.627195 6.511596 6.807015 6.303949 7.043408 38 H 10.116524 8.304716 8.554891 8.274608 8.861839 39 H 8.651024 7.269128 6.959490 7.081232 7.203079 40 H 6.859468 5.126867 4.641013 4.613304 4.772090 41 H 3.896903 3.818953 2.739077 3.875389 3.820022 42 H 5.345476 6.098429 5.430803 6.173393 6.108634 43 H 4.874321 5.044108 4.688131 5.085062 5.398934 44 H 2.738722 1.091277 2.188682 2.812186 4.235756 45 H 3.312565 1.091479 2.178693 2.764589 4.187956 46 H 5.997304 4.197187 2.769115 2.164536 1.091942 47 H 6.785941 4.711035 3.502246 2.169953 1.092060 48 H 5.787808 4.239953 2.811524 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024653 2.501996 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539750 4.939030 3.765011 2.455297 2.420997 25 C 4.155520 3.758540 2.487135 3.722536 1.400320 26 C 3.861076 6.236522 5.759898 10.323081 6.779288 27 C 4.887446 7.253955 6.587900 10.602171 7.421276 28 C 6.137512 8.538918 7.937885 11.949963 8.802700 29 C 6.574838 8.974079 8.561757 12.972719 9.575970 30 C 5.854056 8.178055 7.946992 12.753242 9.093315 31 C 4.505953 6.812630 6.585393 11.492657 7.752481 32 H 6.796844 8.031581 7.134238 9.002504 7.240020 33 H 5.689139 7.595914 7.198520 11.306370 8.075368 34 H 2.495766 4.251781 3.235779 7.130285 3.835124 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817961 2.735490 2.724586 4.588733 2.160623 38 H 6.862040 5.069071 4.649683 2.673028 3.405686 39 H 6.185238 5.879289 4.636429 2.673536 3.405708 40 H 3.775727 4.026666 2.685351 4.598118 2.150419 41 H 4.926016 7.182856 6.340643 9.870765 6.988764 42 H 7.640072 10.040850 9.639955 13.998123 10.649517 43 H 6.487419 8.717758 8.630197 13.626611 9.850527 44 H 3.344531 5.071091 4.942019 9.817070 6.063128 45 H 2.570082 3.922040 3.504001 8.052634 4.427769 46 H 2.756711 4.791878 4.175174 8.555595 5.069965 47 H 2.695442 4.495036 4.396461 9.427602 5.581911 48 H 3.437629 5.711881 5.399775 10.230761 6.521886 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039246 9.088200 9.051446 7.958937 6.743612 27 C 8.741840 9.660644 9.427685 8.221746 7.128772 28 C 10.123714 11.046633 10.796269 9.572131 8.499458 29 C 10.855930 11.877896 11.756404 10.590700 9.437956 30 C 10.305132 11.424339 11.464043 10.394489 9.156312 31 C 8.941856 10.082092 10.177197 9.156419 7.889083 32 H 8.037839 8.492141 8.202484 7.416612 6.901069 33 H 9.087085 10.060635 10.124614 9.229643 8.163977 34 H 5.159261 6.045100 5.876347 4.760304 3.578665 35 H 6.797740 8.069428 8.394879 7.546083 6.169959 36 H 2.925091 4.245392 5.260853 5.279020 4.282765 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145562 1.083807 41 H 8.330672 9.134838 8.768155 7.507118 6.515347 42 H 11.935318 12.947737 12.800236 11.615222 10.482625 43 H 11.012015 12.183260 12.308786 11.288485 10.018329 44 H 7.008931 8.169698 8.489851 7.733297 6.498619 45 H 5.362427 6.454181 6.740766 6.028644 4.845969 46 H 6.426884 7.412547 7.281918 6.126503 4.895027 47 H 6.781613 7.935099 8.076580 7.110867 5.798618 48 H 7.826544 8.927459 8.917173 7.806455 6.524508 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538749 5.469469 6.254154 7.026225 7.080625 33 H 3.040272 3.527280 3.895307 3.877568 3.430227 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021552 4.969120 5.020730 4.064971 36 H 7.287514 8.327881 9.606340 10.008021 9.165482 37 H 8.326382 9.167660 10.531406 11.147394 10.472911 38 H 10.061809 10.679221 12.065362 12.865143 12.364965 39 H 8.196486 8.277252 9.579767 10.692870 10.636827 40 H 5.934693 6.204126 7.555385 8.545949 8.357409 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914035 4.965440 4.031948 45 H 3.457134 4.471221 5.688210 6.113002 5.416577 46 H 3.348285 3.695853 4.802810 5.519178 5.292200 47 H 4.008168 4.731925 5.658275 5.991893 5.437161 48 H 2.668166 3.178414 3.940007 4.283148 3.913528 31 32 33 34 35 31 C 0.000000 32 H 6.384108 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950627 4.913447 0.000000 35 H 2.795590 7.125436 4.725416 3.519429 0.000000 36 H 7.804252 8.852277 8.521352 5.292203 5.201298 37 H 9.091273 8.502378 9.252738 5.687981 6.804472 38 H 11.009222 9.259700 10.901087 7.068892 8.938566 39 H 9.471183 7.452908 9.514820 5.040364 8.089239 40 H 7.146320 6.509020 7.576602 2.788360 5.628609 41 H 3.371775 5.127262 4.112887 3.184805 4.515873 42 H 3.388295 7.785653 4.639530 6.936892 6.027640 43 H 2.134419 7.874691 3.947423 6.557148 4.532975 44 H 2.797412 5.164552 2.698680 3.628771 2.582698 45 H 4.098319 4.601377 3.800506 2.523086 3.094039 46 H 4.289831 7.314884 6.172612 2.630094 3.062831 47 H 4.443122 8.542947 6.760338 3.901377 2.515373 48 H 3.113509 7.776557 5.645945 3.729992 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305760 0.000000 38 H 4.709726 2.464665 0.000000 39 H 6.293372 4.959749 4.301510 0.000000 40 H 4.752427 4.297733 4.959515 2.479670 0.000000 41 H 8.259626 8.869238 10.176420 7.457861 5.543166 42 H 11.070230 12.230490 13.939282 11.678494 9.571325 43 H 9.653191 11.093970 13.090584 11.585170 9.263839 44 H 5.957466 7.007586 8.972068 8.262104 6.071170 45 H 4.828146 5.471242 7.275454 6.601021 4.537803 46 H 5.804953 6.862505 8.439984 6.354638 4.009952 47 H 5.388647 6.970214 8.868784 7.527527 5.132569 48 H 6.710741 8.106137 9.919328 8.072192 5.681481 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962651 4.503878 0.000000 45 H 4.552241 7.168348 6.065374 1.778310 0.000000 46 H 3.524332 6.482485 6.128979 4.755613 4.375889 47 H 4.897003 6.912709 6.021868 4.917776 4.847733 48 H 3.518088 5.185996 4.624899 4.443377 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114852678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 0.000022 -0.000026 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2380 2208. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2585 2495. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000003332 -0.000001394 2 9 -0.000001009 -0.000001364 -0.000000274 3 9 0.000001240 0.000003261 0.000001074 4 8 0.000000578 0.000000945 0.000000335 5 7 -0.000002228 0.000000883 0.000001023 6 7 -0.000002224 0.000001529 0.000001614 7 7 -0.000003120 0.000002295 0.000001886 8 7 0.000000626 -0.000000966 -0.000000706 9 7 0.000001286 0.000001186 0.000000189 10 6 -0.000002887 0.000002482 0.000001867 11 6 -0.000002730 0.000001378 0.000001413 12 6 -0.000001465 -0.000000209 0.000000278 13 6 -0.000000201 -0.000000223 0.000000076 14 6 0.000000717 -0.000000986 -0.000000705 15 6 0.000001911 -0.000000942 -0.000001078 16 6 0.000000656 -0.000001690 -0.000000814 17 6 0.000000222 -0.000002892 -0.000001312 18 6 0.000000398 -0.000001743 -0.000000788 19 6 0.000001072 0.000000707 -0.000000059 20 6 0.000000543 -0.000001036 -0.000000796 21 6 0.000000103 -0.000001705 -0.000000695 22 6 0.000000053 -0.000001011 -0.000000522 23 6 0.000001045 0.000000056 -0.000000225 24 6 0.000001414 0.000000767 -0.000000249 25 6 0.000001301 0.000000141 -0.000000335 26 6 0.000000060 0.000000476 0.000000111 27 6 0.000000590 0.000001662 0.000000626 28 6 0.000000690 0.000002162 0.000000597 29 6 0.000000243 0.000001392 0.000000569 30 6 -0.000000399 0.000000213 0.000000265 31 6 -0.000000458 -0.000000240 -0.000000090 32 1 -0.000003068 0.000003159 0.000002359 33 1 -0.000002731 0.000000993 0.000001288 34 1 0.000000487 0.000000624 0.000000089 35 1 0.000000202 -0.000001833 -0.000000858 36 1 -0.000000109 -0.000003629 -0.000001603 37 1 -0.000000414 -0.000002642 -0.000000981 38 1 -0.000000142 -0.000001560 -0.000000631 39 1 0.000001961 0.000001645 0.000000106 40 1 0.000001684 0.000000573 -0.000000219 41 1 0.000000991 0.000002279 0.000000685 42 1 0.000000274 0.000001780 0.000000691 43 1 -0.000000777 -0.000000392 0.000000069 44 1 -0.000002020 -0.000000987 0.000000255 45 1 -0.000001632 -0.000000704 0.000000169 46 1 0.000002560 -0.000000174 -0.000000818 47 1 0.000002586 -0.000001714 -0.000001537 48 1 0.000002189 -0.000000613 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000050 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 68 DE= 3.37D-11 DEPred=-4.36D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00254 0.00292 0.00364 0.00684 Eigenvalues --- 0.00826 0.00993 0.01310 0.01432 0.01647 Eigenvalues --- 0.01728 0.01814 0.01920 0.02095 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02199 0.02204 Eigenvalues --- 0.02209 0.02214 0.02229 0.02234 0.02242 Eigenvalues --- 0.02268 0.02271 0.02278 0.02296 0.02434 Eigenvalues --- 0.02490 0.02723 0.03103 0.03826 0.04548 Eigenvalues --- 0.04900 0.05119 0.05342 0.05457 0.05560 Eigenvalues --- 0.05665 0.05984 0.06670 0.06854 0.07326 Eigenvalues --- 0.07759 0.08446 0.08670 0.09494 0.12764 Eigenvalues --- 0.14903 0.15544 0.15940 0.15958 0.15987 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16009 Eigenvalues --- 0.16030 0.16040 0.16239 0.17183 0.17502 Eigenvalues --- 0.18902 0.19938 0.21521 0.22026 0.22051 Eigenvalues --- 0.22810 0.22943 0.23331 0.23654 0.24099 Eigenvalues --- 0.24606 0.24731 0.24874 0.24929 0.25018 Eigenvalues --- 0.25100 0.25374 0.25921 0.26393 0.26994 Eigenvalues --- 0.28296 0.29395 0.29759 0.30581 0.31329 Eigenvalues --- 0.33207 0.34242 0.34326 0.34564 0.34600 Eigenvalues --- 0.34708 0.34870 0.34984 0.35404 0.35445 Eigenvalues --- 0.35495 0.35509 0.35545 0.35591 0.35655 Eigenvalues --- 0.35715 0.35808 0.36106 0.36287 0.37624 Eigenvalues --- 0.38951 0.39486 0.40260 0.42459 0.42566 Eigenvalues --- 0.43116 0.43840 0.45835 0.46119 0.46563 Eigenvalues --- 0.46945 0.46972 0.47082 0.47463 0.47702 Eigenvalues --- 0.48050 0.49282 0.50384 0.52017 0.52527 Eigenvalues --- 0.53125 0.53648 0.54155 0.56411 0.60126 Eigenvalues --- 0.64980 0.68410 1.30703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.33619690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55815 0.44185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 -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 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.494677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.944612 6.662043 2 9 0 -2.015809 10.801274 2.890770 3 9 0 2.345748 9.537580 -0.061190 4 8 0 1.107312 8.410633 4.436699 5 7 0 1.135642 11.166845 5.059071 6 7 0 2.180002 10.896491 5.867473 7 7 0 2.709449 12.546108 4.417483 8 7 0 -0.482219 7.355786 6.490056 9 7 0 3.711449 4.228836 12.043206 10 6 0 3.096584 11.747757 5.447574 11 6 0 1.470235 12.146294 4.199439 12 6 0 -0.086478 10.391518 5.136533 13 6 0 -0.045267 9.172133 4.180292 14 6 0 -1.329631 8.305966 4.364291 15 6 0 -1.301517 7.077259 3.445362 16 6 0 -1.462137 7.859049 5.796981 17 6 0 -2.194849 7.254612 8.033999 18 6 0 -0.875712 7.013212 7.768940 19 6 0 2.937649 4.701830 11.323417 20 6 0 0.107757 6.425899 8.697056 21 6 0 -0.142601 6.375372 10.074519 22 6 0 0.779798 5.808000 10.939367 23 6 0 1.975771 5.288798 10.429598 24 6 0 2.242257 5.341749 9.057271 25 6 0 1.310313 5.908200 8.200322 26 6 0 0.058549 9.665424 2.742076 27 6 0 1.172724 9.356790 1.962739 28 6 0 1.261836 9.847921 0.669270 29 6 0 0.281021 10.645957 0.102857 30 6 0 -0.835392 10.960049 0.871436 31 6 0 -0.924255 10.467945 2.162703 32 1 0 4.075234 11.799008 5.903070 33 1 0 0.787068 12.529983 3.453951 34 1 0 0.981006 7.981519 5.302114 35 1 0 -2.195640 8.925349 4.117008 36 1 0 -2.751473 7.049417 8.936285 37 1 0 -1.056452 6.797173 10.478927 38 1 0 0.584961 5.771973 12.005131 39 1 0 3.171341 4.938416 8.670643 40 1 0 1.505939 5.946909 7.135019 41 1 0 1.964467 8.741311 2.369793 42 1 0 0.393644 11.009104 -0.911517 43 1 0 -1.635854 11.580341 0.485818 44 1 0 -0.933753 11.037844 4.901433 45 1 0 -0.172728 10.050783 6.169871 46 1 0 -0.412629 6.478402 3.654130 47 1 0 -2.188523 6.461721 3.609464 48 1 0 -1.281077 7.383857 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824978 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454551 3.842762 5.507807 2.825748 0.000000 6 N 5.983026 5.145353 6.084666 3.062233 1.348069 7 N 7.641324 5.263398 5.407590 4.435016 2.188806 8 N 2.555611 5.213266 7.461665 2.802782 4.380566 9 N 9.344182 12.639838 13.287750 9.062445 10.175897 10 C 7.256640 5.793931 5.982902 4.014408 2.081751 11 C 6.585830 3.959065 5.071969 3.760740 1.345452 12 C 4.073031 2.988925 5.801832 2.416362 1.449382 13 C 4.022405 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722936 3.832241 5.625977 2.926276 5.026780 16 C 1.734530 4.172446 7.185792 2.959168 4.270185 17 C 1.717148 6.250094 9.558297 5.018089 5.936997 18 C 2.539682 6.280588 8.835223 4.121772 5.351785 19 C 8.189205 11.526035 12.383218 8.033196 9.180723 20 C 3.984725 7.574061 9.560232 4.805093 6.063666 21 C 4.697107 8.643134 10.905229 6.122874 7.053144 22 C 6.072069 9.875633 11.720675 7.011823 7.963776 23 C 6.755770 10.156477 11.324560 6.812849 8.006235 24 C 6.293483 9.271638 10.038029 5.661787 7.151359 25 C 4.977497 7.949629 9.082792 4.524184 6.127913 26 C 5.240019 2.369647 3.620210 2.355026 2.963590 27 C 6.417389 3.621397 2.346265 2.649522 3.586774 28 C 7.575364 4.072701 1.343409 4.035244 4.585395 29 C 7.800296 3.615524 2.349150 4.945869 5.056260 30 C 6.866673 2.344419 3.607334 4.794238 4.632929 31 C 5.546911 1.353764 4.062536 3.678430 3.622235 32 H 8.060446 6.868058 6.608901 4.737076 3.123005 33 H 6.736570 3.340917 4.872389 4.247046 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198325 35 H 2.833385 2.248354 6.201320 3.358069 4.124225 36 H 2.453232 7.153034 10.636126 6.081892 6.862628 37 H 4.418211 8.633268 11.409595 6.617677 7.298914 38 H 6.771839 10.729839 12.762298 8.032219 8.812243 39 H 7.120622 9.730702 9.903475 5.851734 7.482035 40 H 4.918026 7.347191 8.086014 3.675565 5.629779 41 H 6.583253 4.511924 2.586328 2.261894 3.715156 42 H 8.832767 4.506222 2.588272 5.988722 6.018586 43 H 7.288752 2.556385 4.508353 5.760336 5.363471 44 H 4.097090 2.295555 6.134618 3.359190 2.079397 45 H 3.530505 3.835713 6.740343 2.707855 2.047267 46 H 4.207410 4.673342 5.547144 2.579952 5.133469 47 H 3.480977 4.402053 6.595015 3.917282 5.940508 48 H 4.618748 3.530186 4.882205 3.304292 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473435 6.435973 0.000000 9 N 9.216433 11.328402 7.629033 0.000000 10 C 1.319505 1.359532 5.760556 10.020708 0.000000 11 C 2.201843 1.320244 5.657559 11.368107 2.088464 12 C 2.434379 3.602291 3.347283 10.005250 3.473905 13 C 3.282044 4.362159 2.970699 10.018708 4.255710 14 C 4.613882 5.856262 2.477867 10.049936 5.710588 15 C 5.707375 6.851363 3.165279 10.352115 6.720543 16 C 4.743016 6.424459 1.301486 8.885931 6.002173 17 C 6.090685 8.070394 2.308050 7.753285 7.407916 18 C 5.294603 7.395850 1.381209 6.860331 6.601803 19 C 8.289462 10.453550 6.488479 1.157837 9.175831 20 C 5.682159 7.908256 2.466498 5.386131 6.914795 21 C 6.598048 8.843881 3.731612 4.830843 7.795092 22 C 7.319660 9.573956 4.876956 3.508104 8.414749 23 C 7.231937 9.452638 5.082730 2.596118 8.233768 24 C 6.405767 8.581882 4.250848 3.508976 7.402481 25 C 5.575087 7.767193 2.869440 4.832544 6.698419 26 C 3.972933 4.258239 4.435562 11.375904 4.570064 27 C 4.316508 4.308021 5.219143 11.591240 4.643494 28 C 5.381807 4.839927 6.567649 12.920571 5.459658 29 C 6.074512 5.303191 7.225239 13.982819 6.140632 30 C 5.835840 5.258890 6.684634 13.812727 6.084567 31 C 4.852358 4.754639 5.348543 12.571419 5.347470 32 H 2.099454 2.151859 6.391960 9.754031 1.080675 33 H 3.230116 2.150396 6.131993 12.297819 3.149647 34 H 3.202231 4.960399 1.985894 8.184147 4.322195 35 H 5.108403 6.104104 3.321249 10.944202 6.143618 36 H 6.966852 8.969663 3.350733 7.705712 8.273166 37 H 6.967392 9.163699 4.068524 5.637039 8.189659 38 H 8.153262 10.391091 5.836385 3.486782 9.220618 39 H 6.658767 8.728098 4.893581 3.488468 7.533982 40 H 5.153581 7.237602 2.520652 5.648570 6.247196 41 H 4.114004 4.384577 4.988238 10.816160 4.448948 42 H 7.011310 6.010289 8.300431 14.993489 6.949067 43 H 6.632542 5.939053 7.431595 14.704132 6.858792 44 H 3.263232 3.972656 4.035487 10.906210 4.128664 45 H 2.518333 4.195766 2.731540 9.136627 3.753643 46 H 5.580335 6.866377 2.969364 9.614841 6.580055 47 H 6.621918 7.852566 3.465348 10.532020 7.697609 48 H 6.029981 6.830432 4.170212 11.310414 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956692 2.519006 1.506616 2.483366 17 C 7.215625 4.762428 4.811304 3.914166 4.678150 18 C 6.677824 4.354929 4.269540 3.669999 4.344967 19 C 10.407901 8.932828 8.938994 8.923503 9.256184 20 C 7.403231 5.333028 5.288324 4.936961 5.476369 21 C 8.391743 6.365240 6.524818 6.143528 6.766200 22 C 9.277785 7.445264 7.594946 7.343102 7.880546 23 C 9.278777 7.635912 7.630118 7.537701 7.919518 24 C 8.396212 6.804069 6.609805 6.600684 6.860310 25 C 7.412588 5.606957 5.352709 5.237721 5.549595 26 C 3.204916 2.506327 1.524001 2.531156 3.007156 27 C 3.587851 3.567804 2.536758 3.624012 3.676452 28 C 4.217588 4.697860 3.806900 4.769330 4.685513 29 C 4.521861 5.053484 4.347885 5.121483 5.139297 30 C 4.218850 4.367511 3.843107 4.414574 4.681712 31 C 3.563528 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181406 6.616778 7.566022 33 H 1.081521 2.857831 3.534900 4.811596 5.839047 34 H 4.335964 2.641029 1.931135 2.514722 3.078170 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138715 5.719262 5.869322 4.950119 5.679207 37 H 8.627237 6.511631 6.807035 6.303956 7.043405 38 H 10.116546 8.304737 8.554903 8.274612 8.861840 39 H 8.650950 7.269087 6.959466 7.081229 7.203101 40 H 6.859394 5.126821 4.640983 4.613301 4.772115 41 H 3.896894 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098430 5.430804 6.173393 6.108631 43 H 4.874328 5.044108 4.688132 5.085062 5.398928 44 H 2.738726 1.091277 2.188682 2.812187 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187955 46 H 5.997295 4.197187 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400320 26 C 3.861077 6.236527 5.759899 10.323076 6.779287 27 C 4.887446 7.253957 6.587899 10.602165 7.421273 28 C 6.137513 8.538920 7.937884 11.949956 8.802698 29 C 6.574839 8.974083 8.561758 12.972713 9.575969 30 C 5.854058 8.178061 7.946994 12.753236 9.093315 31 C 4.505955 6.812637 6.585395 11.492652 7.752480 32 H 6.796838 8.031584 7.134226 9.002455 7.239995 33 H 5.689142 7.595934 7.198523 11.306347 8.075361 34 H 2.495764 4.251781 3.235777 7.130280 3.835120 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735484 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405686 39 H 6.185236 5.879292 4.636430 2.673536 3.405708 40 H 3.775725 4.026672 2.685353 4.598118 2.150419 41 H 4.926014 7.182855 6.340641 9.870758 6.988760 42 H 7.640073 10.040854 9.639956 13.998117 10.649515 43 H 6.487422 8.717766 8.630200 13.626606 9.850527 44 H 3.344538 5.071112 4.942027 9.817062 6.063129 45 H 2.570082 3.922056 3.504005 8.052625 4.427767 46 H 2.756712 4.791875 4.175180 8.555614 5.069976 47 H 2.695439 4.495022 4.396459 9.427615 5.581915 48 H 3.437629 5.711874 5.399778 10.230776 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039255 9.088207 9.051441 7.958921 6.743597 27 C 8.741848 9.660650 9.427679 8.221729 7.128755 28 C 10.123722 11.046639 10.796264 9.572115 8.499442 29 C 10.855939 11.877903 11.756399 10.590685 9.437941 30 C 10.305142 11.424346 11.464039 10.394475 9.156298 31 C 8.941866 10.082099 10.177193 9.156405 7.889069 32 H 8.037845 8.492135 8.202441 7.416534 6.900998 33 H 9.087103 10.060645 10.124595 9.229598 8.163936 34 H 5.159268 6.045105 5.876342 4.760288 3.578646 35 H 6.797742 8.069429 8.394878 7.546080 6.169955 36 H 2.925086 4.245389 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330679 9.134843 8.768149 7.507100 6.515329 42 H 11.935326 12.947743 12.800231 11.615206 10.482610 43 H 11.012025 12.183267 12.308782 11.288471 10.018316 44 H 7.008951 8.169711 8.489845 7.733274 6.498596 45 H 5.362446 6.454193 6.740758 6.028617 4.845940 46 H 6.426891 7.412557 7.281935 6.126527 4.895051 47 H 6.781606 7.935097 8.076591 7.110889 5.798639 48 H 7.826547 8.927466 8.917187 7.806473 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469479 6.254168 7.026240 7.080638 33 H 3.040264 3.527266 3.895293 3.877560 3.430226 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064974 36 H 7.287520 8.327883 9.606343 10.008026 9.165490 37 H 8.326401 9.167678 10.531425 11.147413 10.472931 38 H 10.061821 10.679232 12.065374 12.865156 12.364978 39 H 8.196461 8.277226 9.579740 10.692845 10.636804 40 H 5.934665 6.204096 7.555356 8.545923 8.357385 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348277 3.695844 4.802800 5.519168 5.292190 47 H 4.008167 4.731924 5.658275 5.991893 5.437161 48 H 2.668165 3.178417 3.940008 4.283145 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950617 4.913435 0.000000 35 H 2.795591 7.125433 4.725419 3.519428 0.000000 36 H 7.804260 8.852284 8.521377 5.292203 5.201299 37 H 9.091294 8.502413 9.252782 5.687996 6.804477 38 H 11.009235 9.259714 10.901111 7.068902 8.938568 39 H 9.471160 7.452798 9.514753 5.040340 8.089234 40 H 7.146296 6.508920 7.576537 2.788321 5.628605 41 H 3.371775 5.127270 4.112871 3.184806 4.515874 42 H 3.388295 7.785670 4.639522 6.936893 6.027644 43 H 2.134419 7.874704 3.947428 6.557148 4.532977 44 H 2.797412 5.164553 2.698687 3.628769 2.582695 45 H 4.098318 4.601375 3.800509 2.523085 3.094031 46 H 4.289822 7.314882 6.172599 2.630102 3.062831 47 H 4.443121 8.542945 6.760335 3.901380 2.515376 48 H 3.113503 7.776565 5.645939 3.730003 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305747 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869255 10.176431 7.457833 5.543132 42 H 11.070235 12.230509 13.939295 11.678469 9.571299 43 H 9.653200 11.093991 13.090597 11.585148 9.263817 44 H 5.957490 7.007623 8.972091 8.262068 6.071131 45 H 4.828164 5.471280 7.275476 6.600981 4.537755 46 H 5.804948 6.862505 8.439991 6.354667 4.009985 47 H 5.388630 6.970196 8.868776 7.527558 5.132604 48 H 6.710732 8.106136 9.919332 8.072215 5.681504 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524325 6.482474 6.128969 4.755612 4.375890 47 H 4.897003 6.912709 6.021867 4.917777 4.847730 48 H 3.518094 5.185993 4.624891 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116447310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000003 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2583 451. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000112 -0.000003232 -0.000001433 2 9 -0.000001007 -0.000001388 -0.000000304 3 9 0.000001238 0.000003274 0.000001062 4 8 0.000000505 0.000000985 0.000000234 5 7 -0.000002187 0.000000875 0.000000932 6 7 -0.000002158 0.000001456 0.000001424 7 7 -0.000003285 0.000002361 0.000001980 8 7 0.000000665 -0.000001031 -0.000000690 9 7 0.000001258 0.000001178 0.000000166 10 6 -0.000002861 0.000002446 0.000001977 11 6 -0.000002617 0.000001425 0.000001386 12 6 -0.000001621 -0.000000326 0.000000339 13 6 -0.000000045 0.000000004 0.000000029 14 6 0.000000606 -0.000001210 -0.000000677 15 6 0.000002065 -0.000000911 -0.000001049 16 6 0.000000366 -0.000001618 -0.000000932 17 6 0.000000161 -0.000002915 -0.000001378 18 6 0.000000358 -0.000001720 -0.000000691 19 6 0.000000985 0.000000794 -0.000000134 20 6 0.000000612 -0.000001065 -0.000000716 21 6 0.000000140 -0.000001683 -0.000000716 22 6 0.000000369 -0.000001121 -0.000000602 23 6 0.000000951 0.000000093 -0.000000229 24 6 0.000001395 0.000000690 -0.000000002 25 6 0.000001278 0.000000097 -0.000000296 26 6 0.000000043 0.000000484 0.000000222 27 6 0.000000635 0.000001690 0.000000540 28 6 0.000000700 0.000002111 0.000000716 29 6 0.000000210 0.000001396 0.000000554 30 6 -0.000000377 0.000000210 0.000000203 31 6 -0.000000465 -0.000000194 0.000000048 32 1 -0.000003058 0.000003183 0.000002345 33 1 -0.000002744 0.000000915 0.000001297 34 1 0.000000536 0.000000601 0.000000122 35 1 0.000000167 -0.000001861 -0.000000865 36 1 -0.000000050 -0.000003653 -0.000001599 37 1 -0.000000429 -0.000002565 -0.000001003 38 1 -0.000000112 -0.000001525 -0.000000670 39 1 0.000001891 0.000001630 0.000000115 40 1 0.000001627 0.000000567 -0.000000268 41 1 0.000001009 0.000002276 0.000000690 42 1 0.000000270 0.000001776 0.000000695 43 1 -0.000000769 -0.000000401 0.000000059 44 1 -0.000001994 -0.000000965 0.000000196 45 1 -0.000001605 -0.000000645 0.000000221 46 1 0.000002503 -0.000000167 -0.000000840 47 1 0.000002540 -0.000001726 -0.000001535 48 1 0.000002190 -0.000000597 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= -1.73D-11 DEPred=-2.49D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 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 0.00281 0.00353 0.00400 0.00691 Eigenvalues --- 0.00820 0.01001 0.01323 0.01351 0.01647 Eigenvalues --- 0.01727 0.01813 0.01921 0.02098 0.02104 Eigenvalues --- 0.02151 0.02161 0.02194 0.02198 0.02203 Eigenvalues --- 0.02211 0.02215 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02270 0.02273 0.02299 0.02437 Eigenvalues --- 0.02491 0.02724 0.03103 0.03812 0.04543 Eigenvalues --- 0.04880 0.05139 0.05288 0.05450 0.05565 Eigenvalues --- 0.05665 0.05961 0.06680 0.06880 0.07275 Eigenvalues --- 0.07761 0.08466 0.08634 0.09479 0.12709 Eigenvalues --- 0.14954 0.15561 0.15908 0.15960 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16022 0.16046 0.16218 0.17229 0.17530 Eigenvalues --- 0.18961 0.19572 0.21530 0.22026 0.22046 Eigenvalues --- 0.22912 0.22936 0.23374 0.23637 0.24090 Eigenvalues --- 0.24601 0.24745 0.24910 0.24927 0.25011 Eigenvalues --- 0.25154 0.25334 0.25921 0.26249 0.27106 Eigenvalues --- 0.28227 0.29409 0.29736 0.30595 0.31308 Eigenvalues --- 0.33195 0.34234 0.34349 0.34561 0.34592 Eigenvalues --- 0.34693 0.34865 0.34961 0.35398 0.35440 Eigenvalues --- 0.35494 0.35505 0.35544 0.35586 0.35657 Eigenvalues --- 0.35716 0.35802 0.36106 0.36289 0.37539 Eigenvalues --- 0.38965 0.39444 0.40126 0.42308 0.42566 Eigenvalues --- 0.43157 0.43834 0.45839 0.46132 0.46564 Eigenvalues --- 0.46808 0.46948 0.47100 0.47429 0.47693 Eigenvalues --- 0.48046 0.49265 0.50350 0.51854 0.52545 Eigenvalues --- 0.53191 0.53647 0.54174 0.56368 0.60104 Eigenvalues --- 0.64968 0.68224 1.30567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.34166017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45845529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 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-0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.967472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963100 7.944653 6.662055 2 9 0 -2.015813 10.801258 2.890762 3 9 0 2.345760 9.537592 -0.061183 4 8 0 1.107320 8.410643 4.436704 5 7 0 1.135628 11.166859 5.059068 6 7 0 2.179990 10.896516 5.867468 7 7 0 2.709417 12.546143 4.417481 8 7 0 -0.482216 7.355775 6.490054 9 7 0 3.711432 4.228786 12.043197 10 6 0 3.096563 11.747793 5.447570 11 6 0 1.470208 12.146314 4.199437 12 6 0 -0.086485 10.391521 5.136532 13 6 0 -0.045263 9.172134 4.180292 14 6 0 -1.329622 8.305958 4.364289 15 6 0 -1.301493 7.077246 3.445367 16 6 0 -1.462130 7.859051 5.796981 17 6 0 -2.194836 7.254651 8.034011 18 6 0 -0.875706 7.013221 7.768944 19 6 0 2.937635 4.701790 11.323409 20 6 0 0.107759 6.425896 8.697057 21 6 0 -0.142583 6.375398 10.074524 22 6 0 0.779811 5.808015 10.939370 23 6 0 1.975763 5.288771 10.429594 24 6 0 2.242233 5.341692 9.057262 25 6 0 1.310293 5.908155 8.200316 26 6 0 0.058553 9.665423 2.742076 27 6 0 1.172733 9.356796 1.962742 28 6 0 1.261844 9.847926 0.669272 29 6 0 0.281025 10.645953 0.102855 30 6 0 -0.835393 10.960038 0.871431 31 6 0 -0.924255 10.467937 2.162699 32 1 0 4.075212 11.799055 5.903066 33 1 0 0.787036 12.529996 3.453950 34 1 0 0.981013 7.981524 5.302117 35 1 0 -2.195635 8.925332 4.116998 36 1 0 -2.751456 7.049476 8.936305 37 1 0 -1.056417 6.797232 10.478937 38 1 0 0.584987 5.772011 12.005136 39 1 0 3.171300 4.938327 8.670628 40 1 0 1.505907 5.946842 7.135010 41 1 0 1.964479 8.741324 2.369799 42 1 0 0.393647 11.009099 -0.911519 43 1 0 -1.635859 11.580323 0.485809 44 1 0 -0.933767 11.037838 4.901431 45 1 0 -0.172731 10.050786 6.169870 46 1 0 -0.412604 6.478395 3.654146 47 1 0 -2.188497 6.461704 3.609466 48 1 0 -1.281047 7.383838 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824956 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662366 4.225984 4.799452 0.000000 5 N 5.454517 3.842758 5.507804 2.825750 0.000000 6 N 5.982997 5.145350 6.084658 3.062233 1.348069 7 N 7.641288 5.263392 5.407593 4.435024 2.188806 8 N 2.555611 5.213269 7.461667 2.802787 4.380582 9 N 9.344182 12.639849 13.287757 9.062453 10.175936 10 C 7.256609 5.793926 5.982897 4.014413 2.081751 11 C 6.585793 3.959059 5.071973 3.760747 1.345452 12 C 4.072996 2.988925 5.801832 2.416362 1.449383 13 C 4.022391 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440265 3.839913 15 C 3.722957 3.832246 5.625981 2.926274 5.026781 16 C 1.734530 4.172441 7.185793 2.959169 4.270182 17 C 1.717148 6.250079 9.558295 5.018084 5.936973 18 C 2.539682 6.280584 8.835224 4.121772 5.351785 19 C 8.189204 11.526045 12.383224 8.033203 9.180758 20 C 3.984725 7.574062 9.560234 4.805097 6.063680 21 C 4.697108 8.643128 10.905223 6.122867 7.053136 22 C 6.072070 9.875631 11.720670 7.011819 7.963779 23 C 6.755770 10.156485 11.324565 6.812856 8.006266 24 C 6.293482 9.271653 10.038045 5.661806 7.151413 25 C 4.977496 7.949642 9.082807 4.524204 6.127962 26 C 5.240007 2.369646 3.620210 2.355026 2.963587 27 C 6.417383 3.621397 2.346265 2.649522 3.586772 28 C 7.575358 4.072701 1.343409 4.035245 4.585392 29 C 7.800287 3.615523 2.349150 4.945869 5.056257 30 C 6.866659 2.344419 3.607334 4.794238 4.632925 31 C 5.546896 1.353764 4.062536 3.678430 3.622231 32 H 8.060417 6.868054 6.608895 4.737081 3.123005 33 H 6.736529 3.340910 4.872399 4.247053 2.134493 34 H 4.172149 4.769329 5.748814 0.974185 3.198333 35 H 2.833381 2.248353 6.201317 3.358069 4.124227 36 H 2.453232 7.153015 10.636124 6.081886 6.862597 37 H 4.418213 8.633254 11.409581 6.617661 7.298882 38 H 6.771840 10.729833 12.762288 8.032209 8.812234 39 H 7.120620 9.730723 9.903499 5.851762 7.482109 40 H 4.918024 7.347211 8.086040 3.675601 5.629851 41 H 6.583250 4.511924 2.586328 2.261894 3.715155 42 H 8.832757 4.506222 2.588271 5.988722 6.018582 43 H 7.288736 2.556385 4.508353 5.760336 5.363467 44 H 4.097046 2.295557 6.134621 3.359190 2.079397 45 H 3.530468 3.835715 6.740341 2.707853 2.047267 46 H 4.207429 4.673349 5.547156 2.579951 5.133471 47 H 3.481012 4.402055 6.595017 3.917282 5.940508 48 H 4.618768 3.530195 4.882204 3.304285 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473455 6.435992 0.000000 9 N 9.216483 11.328459 7.629033 0.000000 10 C 1.319505 1.359532 5.760577 10.020769 0.000000 11 C 2.201843 1.320244 5.657574 11.368152 2.088464 12 C 2.434379 3.602291 3.347294 10.005273 3.473905 13 C 3.282044 4.362162 2.970704 10.018718 4.255712 14 C 4.613884 5.856265 2.477866 10.049934 5.710590 15 C 5.707375 6.851368 3.165266 10.352092 6.720545 16 C 4.743016 6.424458 1.301486 8.885931 6.002173 17 C 6.090664 8.070370 2.308051 7.753285 7.407895 18 C 5.294607 7.395852 1.381209 6.860331 6.601808 19 C 8.289508 10.453602 6.488478 1.157837 9.175887 20 C 5.682179 7.908275 2.466498 5.386130 6.914818 21 C 6.598043 8.843875 3.731611 4.830843 7.795088 22 C 7.319668 9.573964 4.876955 3.508104 8.414759 23 C 7.231978 9.452682 5.082730 2.596118 8.233816 24 C 6.405836 8.581954 4.250849 3.508976 7.402560 25 C 5.575150 7.767256 2.869441 4.832543 6.698488 26 C 3.972929 4.258240 4.435566 11.375913 4.570062 27 C 4.316502 4.308024 5.219146 11.591248 4.643491 28 C 5.381800 4.839928 6.567652 12.920579 5.459653 29 C 6.074505 5.303188 7.225241 13.982828 6.140626 30 C 5.835834 5.258885 6.684636 13.812737 6.084561 31 C 4.852353 4.754635 5.348546 12.571429 5.347465 32 H 2.099454 2.151859 6.391983 9.754102 1.080675 33 H 3.230116 2.150396 6.132005 12.297859 3.149647 34 H 3.202241 4.960413 1.985899 8.184154 4.322209 35 H 5.108406 6.104105 3.321251 10.944204 6.143620 36 H 6.966824 8.969629 3.350733 7.705712 8.273136 37 H 6.967360 9.163664 4.068522 5.637039 8.189625 38 H 8.153255 10.391082 5.836383 3.486782 9.220611 39 H 6.658861 8.728199 4.893582 3.488468 7.534091 40 H 5.153671 7.237691 2.520654 5.648570 6.247294 41 H 4.113999 4.384584 4.988242 10.816166 4.448948 42 H 7.011303 6.010285 8.300433 14.993498 6.949060 43 H 6.632537 5.939046 7.431598 14.704143 6.858785 44 H 3.263233 3.972654 4.035493 10.906231 4.128664 45 H 2.518333 4.195766 2.731553 9.136650 3.753642 46 H 5.580335 6.866386 2.969346 9.614810 6.580059 47 H 6.621919 7.852569 3.465334 10.531994 7.697612 48 H 6.029977 6.830434 4.170200 11.310390 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338079 1.550160 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826354 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956687 2.519004 1.506615 2.483367 17 C 7.215599 4.762403 4.811294 3.914166 4.678161 18 C 6.677824 4.354925 4.269538 3.669997 4.344964 19 C 10.407942 8.932849 8.939003 8.923501 9.256162 20 C 7.403245 5.333034 5.288327 4.936960 5.476358 21 C 8.391735 6.365230 6.524812 6.143525 6.766194 22 C 9.277789 7.445262 7.594944 7.343100 7.880536 23 C 9.278811 7.635930 7.630126 7.537699 7.919499 24 C 8.396271 6.804103 6.609823 6.600683 6.860284 25 C 7.412640 5.606989 5.352726 5.237720 5.549571 26 C 3.204917 2.506327 1.524001 2.531157 3.007159 27 C 3.587855 3.567803 2.536758 3.624013 3.676455 28 C 4.217590 4.697860 3.806900 4.769331 4.685517 29 C 4.521861 5.053484 4.347885 5.121483 5.139302 30 C 4.218847 4.367512 3.843107 4.414574 4.681717 31 C 3.563525 3.090530 2.553902 3.112149 3.644767 32 H 3.131930 4.459647 5.181407 6.616781 7.566024 33 H 1.081521 2.857831 3.534902 4.811596 5.839051 34 H 4.335976 2.641033 1.931136 2.514720 3.078161 35 H 4.880566 2.763634 2.165414 1.093049 2.160093 36 H 8.138681 5.719231 5.869311 4.950119 5.679221 37 H 8.627203 6.511603 6.807020 6.303952 7.043407 38 H 10.116536 8.304726 8.554895 8.274609 8.861833 39 H 8.651032 7.269135 6.959491 7.081229 7.203069 40 H 6.859469 5.126870 4.641012 4.613301 4.772083 41 H 3.896900 3.818954 2.739077 3.875389 3.820023 42 H 5.345476 6.098430 5.430804 6.173393 6.108636 43 H 4.874323 5.044108 4.688131 5.085062 5.398934 44 H 2.738725 1.091277 2.188682 2.812186 4.235756 45 H 3.312566 1.091479 2.178692 2.764588 4.187955 46 H 5.997302 4.197187 2.769115 2.164536 1.091942 47 H 6.785940 4.711034 3.502246 2.169953 1.092060 48 H 5.787809 4.239953 2.811524 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501997 3.721347 1.400941 22 C 5.973040 4.402544 3.774236 2.455081 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758542 2.487136 3.722535 1.400320 26 C 3.861076 6.236519 5.759898 10.323083 6.779289 27 C 4.887446 7.253953 6.587899 10.602172 7.421276 28 C 6.137512 8.538916 7.937884 11.949963 8.802700 29 C 6.574837 8.974077 8.561757 12.972721 9.575971 30 C 5.854056 8.178052 7.946991 12.753245 9.093316 31 C 4.505952 6.812627 6.585393 11.492661 7.752482 32 H 6.796841 8.031565 7.134234 9.002520 7.240021 33 H 5.689136 7.595905 7.198520 11.306382 8.075372 34 H 2.495764 4.251777 3.235777 7.130287 3.835124 35 H 2.120691 4.258423 4.328405 9.804139 5.703486 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817964 2.735488 2.724587 4.588733 2.160623 38 H 6.862041 5.069070 4.649683 2.673028 3.405686 39 H 6.185237 5.879291 4.636429 2.673536 3.405708 40 H 3.775726 4.026669 2.685352 4.598118 2.150419 41 H 4.926016 7.182854 6.340643 9.870765 6.988763 42 H 7.640071 10.040848 9.639955 13.998124 10.649517 43 H 6.487418 8.717755 8.630197 13.626615 9.850529 44 H 3.344528 5.071080 4.942018 9.817080 6.063131 45 H 2.570078 3.922028 3.503999 8.052646 4.427773 46 H 2.756712 4.791883 4.175172 8.555584 5.069959 47 H 2.695443 4.495042 4.396459 9.427590 5.581905 48 H 3.437630 5.711884 5.399774 10.230753 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407522 1.386992 0.000000 26 C 8.039249 9.088204 9.051448 7.958938 6.743612 27 C 8.741841 9.660646 9.427686 8.221745 7.128771 28 C 10.123716 11.046635 10.796270 9.572130 8.499457 29 C 10.855932 11.877899 11.756405 10.590700 9.437955 30 C 10.305136 11.424343 11.464045 10.394490 9.156312 31 C 8.941860 10.082096 10.177200 9.156420 7.889083 32 H 8.037843 8.492149 8.202496 7.416623 6.901075 33 H 9.087093 10.060646 10.124624 9.229649 8.163980 34 H 5.159262 6.045101 5.876348 4.760305 3.578665 35 H 6.797743 8.069431 8.394880 7.546082 6.169958 36 H 2.925089 4.245391 5.260855 5.279024 4.282768 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134839 8.768155 7.507117 6.515346 42 H 11.935320 12.947740 12.800237 11.615221 10.482624 43 H 11.012019 12.183264 12.308789 11.288486 10.018329 44 H 7.008938 8.169707 8.489860 7.733304 6.498623 45 H 5.362435 6.454190 6.740776 6.028652 4.845974 46 H 6.426879 7.412540 7.281908 6.126492 4.895019 47 H 6.781607 7.935090 8.076569 7.110856 5.798608 48 H 7.826540 8.927454 8.917166 7.806447 6.524502 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469475 6.254161 7.026233 7.080631 33 H 3.040268 3.527274 3.895302 3.877564 3.430225 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742172 4.021552 4.969120 5.020729 4.064971 36 H 7.287510 8.327878 9.606338 10.008018 9.165478 37 H 8.326386 9.167663 10.531410 11.147398 10.472917 38 H 10.061813 10.679223 12.065365 12.865147 12.364971 39 H 8.196486 8.277251 9.579765 10.692868 10.636827 40 H 5.934691 6.204123 7.555382 8.545946 8.357407 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744273 3.987371 4.914037 4.965443 4.031951 45 H 3.457134 4.471221 5.688210 6.113002 5.416578 46 H 3.348285 3.695854 4.802811 5.519179 5.292200 47 H 4.008169 4.731926 5.658277 5.991895 5.437163 48 H 2.668167 3.178416 3.940009 4.283150 3.913529 31 32 33 34 35 31 C 0.000000 32 H 6.384112 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434889 4.950631 4.913445 0.000000 35 H 2.795589 7.125436 4.725416 3.519428 0.000000 36 H 7.804247 8.852256 8.521340 5.292199 5.201297 37 H 9.091279 8.502379 9.252748 5.687982 6.804477 38 H 11.009228 9.259709 10.901100 7.068894 8.938569 39 H 9.471183 7.452923 9.514825 5.040365 8.089237 40 H 7.146318 6.509026 7.576602 2.788359 5.628607 41 H 3.371775 5.127268 4.112881 3.184805 4.515873 42 H 3.388295 7.785661 4.639526 6.936892 6.027640 43 H 2.134419 7.874696 3.947424 6.557148 4.532974 44 H 2.797414 5.164552 2.698685 3.628772 2.582697 45 H 4.098320 4.601374 3.800507 2.523087 3.094038 46 H 4.289831 7.314886 6.172609 2.630090 3.062831 47 H 4.443123 8.542948 6.760337 3.901374 2.515374 48 H 3.113510 7.776562 5.645944 3.729990 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305754 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293376 4.959748 4.301510 0.000000 40 H 4.752431 4.297734 4.959515 2.479670 0.000000 41 H 8.259624 8.869240 10.176421 7.457859 5.543163 42 H 11.070227 12.230495 13.939286 11.678492 9.571322 43 H 9.653186 11.093977 13.090590 11.585170 9.263837 44 H 5.957452 7.007593 8.972078 8.262110 6.071172 45 H 4.828131 5.471250 7.275465 6.601029 4.537805 46 H 5.804960 6.862501 8.439976 6.354626 4.009943 47 H 5.388656 6.970210 8.868775 7.527514 5.132559 48 H 6.710746 8.106136 9.919324 8.072182 5.681474 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962654 4.503880 0.000000 45 H 4.552241 7.168349 6.065375 1.778310 0.000000 46 H 3.524332 6.482486 6.128979 4.755613 4.375887 47 H 4.897004 6.912711 6.021869 4.917776 4.847731 48 H 3.518090 5.185998 4.624900 4.443378 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360636 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114482814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2849 877. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2944 2736. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000082 -0.000003269 -0.000001395 2 9 -0.000001015 -0.000001352 -0.000000274 3 9 0.000001268 0.000003260 0.000001037 4 8 0.000000541 0.000000951 0.000000285 5 7 -0.000002312 0.000000728 0.000001160 6 7 -0.000002324 0.000001637 0.000001270 7 7 -0.000002867 0.000002303 0.000002078 8 7 0.000000528 -0.000000878 -0.000000660 9 7 0.000001183 0.000001249 0.000000082 10 6 -0.000002799 0.000002531 0.000001887 11 6 -0.000002902 0.000001168 0.000001521 12 6 -0.000001336 -0.000000218 0.000000298 13 6 -0.000000247 -0.000000063 0.000000027 14 6 0.000000738 -0.000001031 -0.000000713 15 6 0.000001973 -0.000000854 -0.000000985 16 6 0.000000772 -0.000001896 -0.000000715 17 6 0.000000075 -0.000002997 -0.000001262 18 6 0.000000495 -0.000001631 -0.000001052 19 6 0.000001235 0.000000628 0.000000113 20 6 0.000000587 -0.000001086 -0.000000652 21 6 0.000000080 -0.000001677 -0.000000767 22 6 0.000000144 -0.000001067 -0.000000573 23 6 0.000000988 0.000000071 -0.000000224 24 6 0.000001399 0.000000779 -0.000000199 25 6 0.000001229 0.000000148 -0.000000389 26 6 0.000000076 0.000000477 0.000000157 27 6 0.000000630 0.000001644 0.000000607 28 6 0.000000595 0.000002161 0.000000688 29 6 0.000000283 0.000001398 0.000000514 30 6 -0.000000368 0.000000190 0.000000277 31 6 -0.000000449 -0.000000216 -0.000000039 32 1 -0.000003070 0.000003178 0.000002329 33 1 -0.000002793 0.000001018 0.000001167 34 1 0.000000502 0.000000603 0.000000088 35 1 0.000000173 -0.000001833 -0.000000885 36 1 -0.000000077 -0.000003661 -0.000001589 37 1 -0.000000433 -0.000002624 -0.000001006 38 1 -0.000000125 -0.000001578 -0.000000617 39 1 0.000001961 0.000001661 0.000000126 40 1 0.000001651 0.000000609 -0.000000220 41 1 0.000000992 0.000002283 0.000000681 42 1 0.000000270 0.000001774 0.000000707 43 1 -0.000000779 -0.000000389 0.000000069 44 1 -0.000002048 -0.000000953 0.000000163 45 1 -0.000001632 -0.000000659 0.000000209 46 1 0.000002545 -0.000000166 -0.000000829 47 1 0.000002548 -0.000001740 -0.000001536 48 1 0.000002199 -0.000000609 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001383 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 0.000000072 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -2.00D-11 DEPred=-9.97D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00219 0.00293 0.00364 0.00685 Eigenvalues --- 0.00834 0.00994 0.01306 0.01444 0.01647 Eigenvalues --- 0.01729 0.01816 0.01921 0.02093 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02200 0.02205 Eigenvalues --- 0.02209 0.02213 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02271 0.02279 0.02296 0.02439 Eigenvalues --- 0.02490 0.02721 0.03102 0.03856 0.04552 Eigenvalues --- 0.04888 0.05115 0.05350 0.05475 0.05561 Eigenvalues --- 0.05666 0.05995 0.06669 0.06851 0.07354 Eigenvalues --- 0.07794 0.08433 0.08681 0.09501 0.12774 Eigenvalues --- 0.14757 0.15527 0.15945 0.15957 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16010 Eigenvalues --- 0.16030 0.16047 0.16242 0.17144 0.17508 Eigenvalues --- 0.18898 0.20044 0.21560 0.21991 0.22042 Eigenvalues --- 0.22718 0.22950 0.23358 0.23684 0.24114 Eigenvalues --- 0.24621 0.24745 0.24878 0.24922 0.25016 Eigenvalues --- 0.25120 0.25358 0.25914 0.26391 0.26861 Eigenvalues --- 0.28397 0.29391 0.29770 0.30550 0.31337 Eigenvalues --- 0.33226 0.34243 0.34300 0.34564 0.34602 Eigenvalues --- 0.34717 0.34877 0.34994 0.35413 0.35442 Eigenvalues --- 0.35495 0.35506 0.35546 0.35592 0.35668 Eigenvalues --- 0.35707 0.35830 0.36107 0.36301 0.37594 Eigenvalues --- 0.39036 0.39530 0.40303 0.42420 0.42569 Eigenvalues --- 0.43096 0.43830 0.45835 0.46091 0.46523 Eigenvalues --- 0.46947 0.47007 0.47108 0.47503 0.47702 Eigenvalues --- 0.48048 0.49329 0.50373 0.52031 0.52337 Eigenvalues --- 0.53095 0.53647 0.54236 0.56416 0.60113 Eigenvalues --- 0.65062 0.68548 1.30805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.14049425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29441 0.70559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 0.00000 -0.00000 0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 0.00000 1.94487 A16 1.90321 0.00000 0.00000 -0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 0.00000 -0.00000 1.89400 A39 1.98781 0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 0.00000 1.92601 A43 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 -0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.738847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.944625 6.662047 2 9 0 -2.015810 10.801269 2.890767 3 9 0 2.345752 9.537582 -0.061188 4 8 0 1.107314 8.410636 4.436701 5 7 0 1.135638 11.166849 5.059070 6 7 0 2.179998 10.896500 5.867473 7 7 0 2.709439 12.546119 4.417483 8 7 0 -0.482218 7.355783 6.490055 9 7 0 3.711444 4.228821 12.043203 10 6 0 3.096577 11.747768 5.447574 11 6 0 1.470227 12.146300 4.199439 12 6 0 -0.086480 10.391519 5.136533 13 6 0 -0.045266 9.172133 4.180292 14 6 0 -1.329629 8.305964 4.364291 15 6 0 -1.301510 7.077255 3.445363 16 6 0 -1.462135 7.859050 5.796981 17 6 0 -2.194845 7.254625 8.034003 18 6 0 -0.875710 7.013215 7.768941 19 6 0 2.937645 4.701817 11.323414 20 6 0 0.107758 6.425898 8.697056 21 6 0 -0.142595 6.375379 10.074520 22 6 0 0.779802 5.808004 10.939368 23 6 0 1.975769 5.288790 10.429596 24 6 0 2.242250 5.341732 9.057268 25 6 0 1.310307 5.908187 8.200320 26 6 0 0.058550 9.665423 2.742076 27 6 0 1.172727 9.356791 1.962740 28 6 0 1.261838 9.847922 0.669270 29 6 0 0.281023 10.645955 0.102856 30 6 0 -0.835392 10.960045 0.871434 31 6 0 -0.924255 10.467943 2.162702 32 1 0 4.075226 11.799023 5.903070 33 1 0 0.787059 12.529987 3.453950 34 1 0 0.981008 7.981521 5.302115 35 1 0 -2.195639 8.925344 4.117005 36 1 0 -2.751468 7.049436 8.936292 37 1 0 -1.056442 6.797190 10.478930 38 1 0 0.584968 5.771983 12.005132 39 1 0 3.171329 4.938390 8.670638 40 1 0 1.505930 5.946890 7.135016 41 1 0 1.964470 8.741315 2.369795 42 1 0 0.393645 11.009101 -0.911518 43 1 0 -1.635855 11.580335 0.485815 44 1 0 -0.933758 11.037842 4.901431 45 1 0 -0.172729 10.050784 6.169871 46 1 0 -0.412621 6.478400 3.654135 47 1 0 -2.188515 6.461716 3.609465 48 1 0 -1.281069 7.383851 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824972 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662370 4.225984 4.799451 0.000000 5 N 5.454540 3.842761 5.507806 2.825749 0.000000 6 N 5.983016 5.145352 6.084665 3.062234 1.348069 7 N 7.641312 5.263396 5.407592 4.435019 2.188806 8 N 2.555611 5.213267 7.461665 2.802783 4.380571 9 N 9.344182 12.639842 13.287751 9.062447 10.175909 10 C 7.256630 5.793930 5.982902 4.014410 2.081751 11 C 6.585819 3.959063 5.071971 3.760742 1.345452 12 C 4.073020 2.988925 5.801832 2.416362 1.449382 13 C 4.022401 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722942 3.832242 5.625978 2.926276 5.026780 16 C 1.734530 4.172444 7.185792 2.959168 4.270184 17 C 1.717148 6.250089 9.558296 5.018087 5.936989 18 C 2.539682 6.280587 8.835223 4.121771 5.351785 19 C 8.189204 11.526038 12.383219 8.033198 9.180733 20 C 3.984725 7.574061 9.560232 4.805094 6.063670 21 C 4.697108 8.643133 10.905227 6.122872 7.053142 22 C 6.072069 9.875633 11.720673 7.011821 7.963777 23 C 6.755770 10.156480 11.324561 6.812851 8.006245 24 C 6.293483 9.271642 10.038033 5.661792 7.151375 25 C 4.977497 7.949633 9.082795 4.524190 6.127927 26 C 5.240015 2.369647 3.620210 2.355026 2.963589 27 C 6.417387 3.621397 2.346265 2.649522 3.586774 28 C 7.575362 4.072701 1.343409 4.035244 4.585394 29 C 7.800294 3.615524 2.349150 4.945869 5.056260 30 C 6.866669 2.344419 3.607334 4.794238 4.632928 31 C 5.546907 1.353764 4.062536 3.678430 3.622234 32 H 8.060436 6.868057 6.608901 4.737078 3.123005 33 H 6.736558 3.340915 4.872392 4.247047 2.134494 34 H 4.172152 4.769329 5.748815 0.974185 3.198328 35 H 2.833384 2.248353 6.201319 3.358069 4.124225 36 H 2.453232 7.153028 10.636125 6.081890 6.862618 37 H 4.418212 8.633265 11.409591 6.617672 7.298905 38 H 6.771839 10.729838 12.762295 8.032216 8.812241 39 H 7.120621 9.730708 9.903481 5.851742 7.482057 40 H 4.918026 7.347197 8.086021 3.675575 5.629800 41 H 6.583252 4.511924 2.586328 2.261894 3.715156 42 H 8.832764 4.506222 2.588272 5.988722 6.018585 43 H 7.288748 2.556385 4.508353 5.760336 5.363470 44 H 4.097077 2.295555 6.134619 3.359190 2.079397 45 H 3.530493 3.835713 6.740342 2.707854 2.047267 46 H 4.207416 4.673344 5.547147 2.579951 5.133469 47 H 3.480987 4.402054 6.595015 3.917282 5.940508 48 H 4.618754 3.530188 4.882205 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473441 6.435979 0.000000 9 N 9.216448 11.328419 7.629033 0.000000 10 C 1.319505 1.359532 5.760563 10.020726 0.000000 11 C 2.201843 1.320244 5.657563 11.368121 2.088464 12 C 2.434379 3.602291 3.347286 10.005257 3.473905 13 C 3.282044 4.362160 2.970700 10.018711 4.255711 14 C 4.613882 5.856263 2.477867 10.049935 5.710589 15 C 5.707376 6.851365 3.165275 10.352108 6.720544 16 C 4.743016 6.424458 1.301486 8.885931 6.002173 17 C 6.090678 8.070386 2.308051 7.753285 7.407909 18 C 5.294604 7.395850 1.381209 6.860331 6.601804 19 C 8.289476 10.453565 6.488478 1.157837 9.175848 20 C 5.682165 7.908261 2.466498 5.386131 6.914802 21 C 6.598047 8.843880 3.731612 4.830843 7.795091 22 C 7.319662 9.573958 4.876956 3.508104 8.414752 23 C 7.231949 9.452651 5.082730 2.596118 8.233782 24 C 6.405787 8.581903 4.250848 3.508976 7.402504 25 C 5.575106 7.767211 2.869440 4.832543 6.698439 26 C 3.972933 4.258240 4.435563 11.375906 4.570064 27 C 4.316507 4.308022 5.219143 11.591242 4.643494 28 C 5.381806 4.839929 6.567650 12.920573 5.459658 29 C 6.074511 5.303191 7.225240 13.982821 6.140631 30 C 5.835838 5.258889 6.684635 13.812730 6.084566 31 C 4.852357 4.754638 5.348544 12.571422 5.347469 32 H 2.099454 2.151859 6.391967 9.754052 1.080675 33 H 3.230116 2.150396 6.131997 12.297831 3.149647 34 H 3.202235 4.960404 1.985895 8.184149 4.322200 35 H 5.108403 6.104104 3.321250 10.944203 6.143618 36 H 6.966843 8.969652 3.350734 7.705712 8.273156 37 H 6.967383 9.163689 4.068523 5.637038 8.189648 38 H 8.153260 10.391088 5.836384 3.486782 9.220616 39 H 6.658795 8.728128 4.893581 3.488468 7.534014 40 H 5.153608 7.237628 2.520652 5.648570 6.247225 41 H 4.114003 4.384580 4.988239 10.816161 4.448950 42 H 7.011309 6.010289 8.300431 14.993491 6.949066 43 H 6.632541 5.939051 7.431596 14.704135 6.858790 44 H 3.263232 3.972655 4.035489 10.906217 4.128664 45 H 2.518333 4.195766 2.731545 9.136634 3.753643 46 H 5.580335 6.866380 2.969359 9.614832 6.580056 47 H 6.621919 7.852567 3.465343 10.532011 7.697610 48 H 6.029980 6.830433 4.170209 11.310407 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338077 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826352 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956691 2.519005 1.506616 2.483366 17 C 7.215617 4.762420 4.811301 3.914166 4.678153 18 C 6.677824 4.354928 4.269539 3.669998 4.344966 19 C 10.407913 8.932835 8.938997 8.923502 9.256177 20 C 7.403235 5.333030 5.288325 4.936961 5.476366 21 C 8.391741 6.365238 6.524816 6.143527 6.766198 22 C 9.277787 7.445264 7.594946 7.343101 7.880543 23 C 9.278787 7.635918 7.630120 7.537700 7.919512 24 C 8.396230 6.804079 6.609810 6.600683 6.860302 25 C 7.412603 5.606967 5.352714 5.237721 5.549588 26 C 3.204916 2.506327 1.524001 2.531157 3.007157 27 C 3.587853 3.567804 2.536758 3.624013 3.676453 28 C 4.217589 4.697861 3.806900 4.769331 4.685514 29 C 4.521862 5.053484 4.347885 5.121483 5.139298 30 C 4.218850 4.367511 3.843107 4.414574 4.681713 31 C 3.563527 3.090530 2.553902 3.112150 3.644764 32 H 3.131930 4.459647 5.181406 6.616779 7.566024 33 H 1.081521 2.857831 3.534900 4.811596 5.839047 34 H 4.335968 2.641030 1.931135 2.514721 3.078167 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138704 5.719252 5.869319 4.950119 5.679212 37 H 8.627227 6.511623 6.807031 6.303955 7.043405 38 H 10.116543 8.304734 8.554901 8.274611 8.861838 39 H 8.650974 7.269102 6.959473 7.081229 7.203092 40 H 6.859416 5.126835 4.640991 4.613301 4.772105 41 H 3.896896 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098430 5.430804 6.173393 6.108632 43 H 4.874327 5.044108 4.688131 5.085062 5.398930 44 H 2.738725 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187954 46 H 5.997296 4.197186 2.769113 2.164535 1.091942 47 H 6.785939 4.711034 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455081 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722535 1.400320 26 C 3.861077 6.236524 5.759899 10.323078 6.779287 27 C 4.887446 7.253956 6.587899 10.602166 7.421274 28 C 6.137512 8.538919 7.937884 11.949958 8.802698 29 C 6.574839 8.974081 8.561758 12.972715 9.575969 30 C 5.854058 8.178059 7.946993 12.753239 9.093315 31 C 4.505954 6.812634 6.585395 11.492655 7.752481 32 H 6.796839 8.031577 7.134228 9.002474 7.240003 33 H 5.689141 7.595925 7.198522 11.306357 8.075365 34 H 2.495764 4.251780 3.235776 7.130282 3.835121 35 H 2.120691 4.258424 4.328405 9.804137 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735485 2.724586 4.588732 2.160623 38 H 6.862042 5.069069 4.649683 2.673029 3.405686 39 H 6.185236 5.879292 4.636430 2.673536 3.405708 40 H 3.775725 4.026671 2.685352 4.598117 2.150419 41 H 4.926014 7.182855 6.340641 9.870759 6.988760 42 H 7.640072 10.040853 9.639956 13.998118 10.649516 43 H 6.487421 8.717763 8.630199 13.626609 9.850528 44 H 3.344535 5.071102 4.942025 9.817068 6.063130 45 H 2.570081 3.922047 3.504003 8.052632 4.427769 46 H 2.756712 4.791878 4.175178 8.555605 5.069971 47 H 2.695440 4.495028 4.396459 9.427606 5.581911 48 H 3.437629 5.711877 5.399777 10.230769 6.521890 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039253 9.088206 9.051443 7.958926 6.743601 27 C 8.741846 9.660648 9.427681 8.221733 7.128759 28 C 10.123720 11.046637 10.796265 9.572119 8.499445 29 C 10.855937 11.877902 11.756401 10.590689 9.437945 30 C 10.305141 11.424345 11.464041 10.394479 9.156302 31 C 8.941864 10.082098 10.177195 9.156409 7.889073 32 H 8.037844 8.492139 8.202457 7.416561 6.901021 33 H 9.087101 10.060645 10.124604 9.229613 8.163949 34 H 5.159266 6.045103 5.876344 4.760293 3.578651 35 H 6.797742 8.069430 8.394878 7.546080 6.169956 36 H 2.925087 4.245390 5.260856 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330676 9.134841 8.768150 7.507104 6.515333 42 H 11.935325 12.947742 12.800233 11.615210 10.482614 43 H 11.012024 12.183266 12.308784 11.288475 10.018320 44 H 7.008948 8.169710 8.489850 7.733283 6.498604 45 H 5.362443 6.454193 6.740764 6.028628 4.845950 46 H 6.426887 7.412552 7.281927 6.126517 4.895041 47 H 6.781606 7.935094 8.076584 7.110879 5.798629 48 H 7.826545 8.927462 8.917181 7.806465 6.524518 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469479 6.254168 7.026239 7.080637 33 H 3.040265 3.527268 3.895296 3.877561 3.430226 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064973 36 H 7.287517 8.327882 9.606341 10.008024 9.165486 37 H 8.326397 9.167674 10.531420 11.147409 10.472927 38 H 10.061819 10.679229 12.065371 12.865153 12.364976 39 H 8.196468 8.277232 9.579746 10.692851 10.636810 40 H 5.934672 6.204103 7.555363 8.545929 8.357391 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914035 4.965440 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348279 3.695846 4.802802 5.519170 5.292192 47 H 4.008168 4.731925 5.658275 5.991894 5.437162 48 H 2.668166 3.178417 3.940009 4.283146 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950622 4.913438 0.000000 35 H 2.795591 7.125434 4.725418 3.519428 0.000000 36 H 7.804256 8.852275 8.521366 5.292202 5.201298 37 H 9.091290 8.502402 9.252773 5.687992 6.804477 38 H 11.009233 9.259712 10.901109 7.068899 8.938569 39 H 9.471166 7.452835 9.514774 5.040347 8.089235 40 H 7.146302 6.508951 7.576556 2.788332 5.628605 41 H 3.371775 5.127271 4.112874 3.184806 4.515874 42 H 3.388295 7.785668 4.639524 6.936892 6.027643 43 H 2.134419 7.874702 3.947426 6.557148 4.532977 44 H 2.797412 5.164552 2.698686 3.628771 2.582695 45 H 4.098319 4.601375 3.800508 2.523086 3.094033 46 H 4.289824 7.314883 6.172601 2.630098 3.062831 47 H 4.443122 8.542946 6.760336 3.901378 2.515375 48 H 3.113505 7.776565 5.645941 3.729999 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305749 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869250 10.176427 7.457839 5.543141 42 H 11.070232 12.230505 13.939292 11.678475 9.571305 43 H 9.653196 11.093987 13.090595 11.585154 9.263822 44 H 5.957478 7.007615 8.972088 8.262080 6.071143 45 H 4.828154 5.471272 7.275474 6.600995 4.537770 46 H 5.804952 6.862505 8.439986 6.354655 4.009973 47 H 5.388637 6.970200 8.868775 7.527544 5.132590 48 H 6.710737 8.106136 9.919330 8.072205 5.681495 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552242 7.168349 6.065374 1.778310 0.000000 46 H 3.524326 6.482477 6.128972 4.755612 4.375889 47 H 4.897003 6.912710 6.021868 4.917776 4.847730 48 H 3.518094 5.185995 4.624894 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115807192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000009 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000054 -0.000003182 -0.000001410 2 9 -0.000001026 -0.000001388 -0.000000301 3 9 0.000001257 0.000003280 0.000001057 4 8 0.000000508 0.000000981 0.000000270 5 7 -0.000002204 0.000000798 0.000001005 6 7 -0.000002228 0.000001512 0.000001366 7 7 -0.000003141 0.000002388 0.000002044 8 7 0.000000613 -0.000001081 -0.000000667 9 7 0.000001195 0.000001200 0.000000109 10 6 -0.000002850 0.000002471 0.000001938 11 6 -0.000002691 0.000001341 0.000001407 12 6 -0.000001529 -0.000000287 0.000000337 13 6 -0.000000082 -0.000000014 0.000000006 14 6 0.000000593 -0.000001190 -0.000000706 15 6 0.000002046 -0.000000889 -0.000001030 16 6 0.000000465 -0.000001681 -0.000000899 17 6 0.000000163 -0.000002897 -0.000001322 18 6 0.000000427 -0.000001710 -0.000000803 19 6 0.000001373 0.000000568 0.000000225 20 6 0.000000617 -0.000001076 -0.000000660 21 6 0.000000103 -0.000001620 -0.000000842 22 6 0.000000081 -0.000000972 -0.000000495 23 6 0.000000850 0.000000141 -0.000000319 24 6 0.000001429 0.000000687 -0.000000339 25 6 0.000001155 0.000000145 -0.000000341 26 6 0.000000055 0.000000492 0.000000201 27 6 0.000000615 0.000001700 0.000000568 28 6 0.000000683 0.000002116 0.000000720 29 6 0.000000208 0.000001400 0.000000549 30 6 -0.000000385 0.000000199 0.000000206 31 6 -0.000000425 -0.000000223 0.000000038 32 1 -0.000003075 0.000003187 0.000002339 33 1 -0.000002766 0.000000938 0.000001252 34 1 0.000000539 0.000000609 0.000000107 35 1 0.000000172 -0.000001874 -0.000000866 36 1 -0.000000040 -0.000003639 -0.000001599 37 1 -0.000000384 -0.000002571 -0.000000999 38 1 -0.000000081 -0.000001539 -0.000000603 39 1 0.000001944 0.000001584 0.000000133 40 1 0.000001627 0.000000552 -0.000000224 41 1 0.000001011 0.000002285 0.000000691 42 1 0.000000272 0.000001776 0.000000693 43 1 -0.000000777 -0.000000402 0.000000057 44 1 -0.000002005 -0.000000968 0.000000192 45 1 -0.000001617 -0.000000643 0.000000226 46 1 0.000002513 -0.000000175 -0.000000839 47 1 0.000002544 -0.000001728 -0.000001538 48 1 0.000002194 -0.000000602 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000069 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= 3.55D-11 DEPred=-2.74D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00274 0.00353 0.00488 0.00703 Eigenvalues --- 0.00840 0.01037 0.01308 0.01347 0.01646 Eigenvalues --- 0.01722 0.01814 0.01922 0.02100 0.02111 Eigenvalues --- 0.02152 0.02161 0.02194 0.02198 0.02202 Eigenvalues --- 0.02212 0.02218 0.02227 0.02234 0.02242 Eigenvalues --- 0.02266 0.02269 0.02274 0.02308 0.02448 Eigenvalues --- 0.02492 0.02721 0.03102 0.03789 0.04537 Eigenvalues --- 0.04873 0.05168 0.05276 0.05451 0.05580 Eigenvalues --- 0.05664 0.05953 0.06694 0.06901 0.07174 Eigenvalues --- 0.07832 0.08483 0.08625 0.09471 0.12696 Eigenvalues --- 0.15022 0.15573 0.15909 0.15959 0.15986 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16009 Eigenvalues --- 0.16018 0.16039 0.16219 0.17258 0.17599 Eigenvalues --- 0.18979 0.19455 0.21545 0.22031 0.22052 Eigenvalues --- 0.22924 0.22968 0.23498 0.23641 0.24071 Eigenvalues --- 0.24613 0.24777 0.24906 0.24934 0.25012 Eigenvalues --- 0.25231 0.25351 0.25931 0.26227 0.27115 Eigenvalues --- 0.28312 0.29420 0.29726 0.30578 0.31389 Eigenvalues --- 0.33203 0.34216 0.34454 0.34574 0.34609 Eigenvalues --- 0.34678 0.34868 0.34950 0.35406 0.35439 Eigenvalues --- 0.35494 0.35514 0.35543 0.35583 0.35661 Eigenvalues --- 0.35719 0.35813 0.36106 0.36331 0.37492 Eigenvalues --- 0.38860 0.39381 0.40283 0.42524 0.42563 Eigenvalues --- 0.43203 0.43825 0.45839 0.46020 0.46585 Eigenvalues --- 0.46714 0.46953 0.47170 0.47412 0.47684 Eigenvalues --- 0.48043 0.49181 0.50346 0.51777 0.52499 Eigenvalues --- 0.53154 0.53649 0.54160 0.56367 0.60095 Eigenvalues --- 0.65026 0.68305 1.30566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.04015743D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48840 0.51160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 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2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 -0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 -0.00000 0.00000 0.00000 1.90321 A17 1.85899 -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 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.203258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.944645 6.662054 2 9 0 -2.015813 10.801262 2.890761 3 9 0 2.345758 9.537585 -0.061184 4 8 0 1.107316 8.410643 4.436704 5 7 0 1.135631 11.166857 5.059069 6 7 0 2.179989 10.896513 5.867476 7 7 0 2.709432 12.546127 4.417481 8 7 0 -0.482217 7.355780 6.490055 9 7 0 3.711439 4.228797 12.043196 10 6 0 3.096568 11.747782 5.447577 11 6 0 1.470222 12.146304 4.199434 12 6 0 -0.086485 10.391524 5.136530 13 6 0 -0.045266 9.172136 4.180293 14 6 0 -1.329626 8.305963 4.364292 15 6 0 -1.301502 7.077252 3.445368 16 6 0 -1.462132 7.859053 5.796983 17 6 0 -2.194839 7.254643 8.034010 18 6 0 -0.875707 7.013220 7.768944 19 6 0 2.937641 4.701799 11.323408 20 6 0 0.107759 6.425898 8.697057 21 6 0 -0.142591 6.375382 10.074522 22 6 0 0.779805 5.808001 10.939367 23 6 0 1.975767 5.288778 10.429593 24 6 0 2.242244 5.341717 9.057263 25 6 0 1.310303 5.908177 8.200318 26 6 0 0.058551 9.665423 2.742075 27 6 0 1.172730 9.356793 1.962742 28 6 0 1.261842 9.847922 0.669271 29 6 0 0.281024 10.645950 0.102853 30 6 0 -0.835393 10.960038 0.871429 31 6 0 -0.924256 10.467937 2.162698 32 1 0 4.075215 11.799040 5.903077 33 1 0 0.787055 12.529986 3.453941 34 1 0 0.981009 7.981525 5.302118 35 1 0 -2.195638 8.925340 4.117003 36 1 0 -2.751460 7.049463 8.936302 37 1 0 -1.056433 6.797200 10.478934 38 1 0 0.584974 5.771983 12.005132 39 1 0 3.171319 4.938367 8.670631 40 1 0 1.505923 5.946878 7.135014 41 1 0 1.964475 8.741320 2.369799 42 1 0 0.393647 11.009095 -0.911521 43 1 0 -1.635858 11.580324 0.485807 44 1 0 -0.933764 11.037844 4.901426 45 1 0 -0.172735 10.050791 6.169869 46 1 0 -0.412612 6.478400 3.654142 47 1 0 -2.188506 6.461710 3.609470 48 1 0 -1.281060 7.383845 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824964 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662367 4.225984 4.799452 0.000000 5 N 5.454525 3.842762 5.507806 2.825748 0.000000 6 N 5.983000 5.145353 6.084667 3.062235 1.348069 7 N 7.641297 5.263399 5.407590 4.435016 2.188806 8 N 2.555611 5.213270 7.461665 2.802785 4.380577 9 N 9.344182 12.639849 13.287751 9.062450 10.175927 10 C 7.256614 5.793932 5.982904 4.014409 2.081751 11 C 6.585805 3.959066 5.071967 3.760740 1.345452 12 C 4.073007 2.988925 5.801832 2.416362 1.449382 13 C 4.022395 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440264 3.839912 15 C 3.722951 3.832242 5.625980 2.926275 5.026780 16 C 1.734530 4.172444 7.185793 2.959168 4.270182 17 C 1.717148 6.250086 9.558295 5.018085 5.936979 18 C 2.539682 6.280587 8.835223 4.121771 5.351784 19 C 8.189205 11.526045 12.383218 8.033200 9.180749 20 C 3.984725 7.574064 9.560231 4.805094 6.063676 21 C 4.697108 8.643136 10.905225 6.122870 7.053144 22 C 6.072069 9.875637 11.720671 7.011821 7.963784 23 C 6.755770 10.156485 11.324560 6.812853 8.006258 24 C 6.293483 9.271648 10.038033 5.661796 7.151392 25 C 4.977496 7.949637 9.082796 4.524193 6.127941 26 C 5.240011 2.369647 3.620210 2.355026 2.963590 27 C 6.417385 3.621397 2.346265 2.649522 3.586774 28 C 7.575361 4.072701 1.343409 4.035245 4.585395 29 C 7.800291 3.615524 2.349150 4.945869 5.056261 30 C 6.866665 2.344419 3.607334 4.794238 4.632929 31 C 5.546902 1.353764 4.062536 3.678430 3.622235 32 H 8.060420 6.868059 6.608904 4.737078 3.123005 33 H 6.736546 3.340918 4.872385 4.247044 2.134494 34 H 4.172148 4.769329 5.748814 0.974185 3.198330 35 H 2.833383 2.248353 6.201319 3.358069 4.124226 36 H 2.453231 7.153023 10.636124 6.081887 6.862604 37 H 4.418212 8.633267 11.409588 6.617669 7.298903 38 H 6.771839 10.729842 12.762292 8.032215 8.812246 39 H 7.120621 9.730714 9.903482 5.851747 7.482078 40 H 4.918026 7.347201 8.086023 3.675582 5.629817 41 H 6.583251 4.511924 2.586328 2.261894 3.715155 42 H 8.832762 4.506222 2.588272 5.988722 6.018586 43 H 7.288743 2.556385 4.508353 5.760336 5.363472 44 H 4.097062 2.295556 6.134618 3.359190 2.079397 45 H 3.530476 3.835713 6.740342 2.707854 2.047267 46 H 4.207425 4.673344 5.547149 2.579951 5.133469 47 H 3.481001 4.402054 6.595017 3.917282 5.940507 48 H 4.618762 3.530188 4.882206 3.304290 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473447 6.435984 0.000000 9 N 9.216468 11.328439 7.629033 0.000000 10 C 1.319505 1.359532 5.760568 10.020748 0.000000 11 C 2.201843 1.320244 5.657569 11.368139 2.088464 12 C 2.434378 3.602291 3.347293 10.005271 3.473905 13 C 3.282045 4.362159 2.970703 10.018716 4.255712 14 C 4.613882 5.856263 2.477866 10.049935 5.710589 15 C 5.707376 6.851364 3.165269 10.352097 6.720544 16 C 4.743013 6.424456 1.301486 8.885931 6.002170 17 C 6.090665 8.070375 2.308051 7.753285 7.407896 18 C 5.294603 7.395849 1.381209 6.860332 6.601802 19 C 8.289494 10.453583 6.488479 1.157837 9.175867 20 C 5.682170 7.908266 2.466498 5.386131 6.914806 21 C 6.598047 8.843881 3.731612 4.830843 7.795091 22 C 7.319668 9.573965 4.876956 3.508105 8.414758 23 C 7.231965 9.452665 5.082730 2.596118 8.233797 24 C 6.405808 8.581921 4.250847 3.508976 7.402525 25 C 5.575123 7.767225 2.869440 4.832544 6.698456 26 C 3.972935 4.258240 4.435565 11.375910 4.570066 27 C 4.316510 4.308021 5.219144 11.591244 4.643496 28 C 5.381809 4.839928 6.567651 12.920574 5.459660 29 C 6.074514 5.303192 7.225241 13.982824 6.140634 30 C 5.835841 5.258892 6.684636 13.812735 6.084569 31 C 4.852360 4.754640 5.348546 12.571427 5.347472 32 H 2.099454 2.151859 6.391971 9.754075 1.080675 33 H 3.230116 2.150396 6.132002 12.297848 3.149647 34 H 3.202239 4.960405 1.985896 8.184152 4.322203 35 H 5.108404 6.104105 3.321251 10.944204 6.143619 36 H 6.966826 8.969637 3.350734 7.705713 8.273139 37 H 6.967376 9.163684 4.068524 5.637039 8.189642 38 H 8.153263 10.391093 5.836385 3.486783 9.220619 39 H 6.658822 8.728152 4.893581 3.488468 7.534043 40 H 5.153630 7.237645 2.520651 5.648571 6.247246 41 H 4.114006 4.384576 4.988239 10.816161 4.448950 42 H 7.011312 6.010290 8.300432 14.993494 6.949069 43 H 6.632544 5.939055 7.431598 14.704141 6.858794 44 H 3.263232 3.972656 4.035496 10.906232 4.128664 45 H 2.518332 4.195766 2.731553 9.136651 3.753642 46 H 5.580335 6.866378 2.969351 9.614818 6.580056 47 H 6.621919 7.852567 3.465336 10.531997 7.697610 48 H 6.029982 6.830433 4.170204 11.310396 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956689 2.519005 1.506616 2.483366 17 C 7.215607 4.762412 4.811297 3.914166 4.678157 18 C 6.677824 4.354929 4.269539 3.669998 4.344964 19 C 10.407929 8.932848 8.939001 8.923501 9.256168 20 C 7.403240 5.333036 5.288327 4.936960 5.476360 21 C 8.391744 6.365242 6.524817 6.143527 6.766194 22 C 9.277794 7.445271 7.594948 7.343101 7.880537 23 C 9.278800 7.635929 7.630124 7.537699 7.919503 24 C 8.396246 6.804093 6.609815 6.600682 6.860291 25 C 7.412616 5.606978 5.352718 5.237719 5.549578 26 C 3.204915 2.506327 1.524001 2.531157 3.007157 27 C 3.587850 3.567803 2.536758 3.624013 3.676454 28 C 4.217586 4.697860 3.806900 4.769331 4.685516 29 C 4.521861 5.053484 4.347885 5.121483 5.139300 30 C 4.218851 4.367511 3.843107 4.414574 4.681714 31 C 3.563528 3.090530 2.553902 3.112149 3.644764 32 H 3.131930 4.459647 5.181407 6.616779 7.566024 33 H 1.081521 2.857831 3.534898 4.811596 5.839046 34 H 4.335969 2.641033 1.931135 2.514719 3.078163 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138692 5.719242 5.869314 4.950119 5.679217 37 H 8.627225 6.511623 6.807030 6.303955 7.043404 38 H 10.116549 8.304740 8.554902 8.274611 8.861833 39 H 8.650994 7.269118 6.959480 7.081227 7.203079 40 H 6.859431 5.126849 4.640997 4.613299 4.772093 41 H 3.896892 3.818954 2.739077 3.875389 3.820024 42 H 5.345477 6.098430 5.430804 6.173394 6.108633 43 H 4.874329 5.044108 4.688131 5.085062 5.398931 44 H 2.738727 1.091277 2.188682 2.812187 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997295 4.197186 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502245 2.169953 1.092060 48 H 5.787807 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722536 1.400320 26 C 3.861077 6.236521 5.759898 10.323081 6.779289 27 C 4.887446 7.253954 6.587899 10.602168 7.421274 28 C 6.137513 8.538917 7.937884 11.949959 8.802698 29 C 6.574838 8.974080 8.561758 12.972718 9.575970 30 C 5.854057 8.178056 7.946993 12.753243 9.093317 31 C 4.505954 6.812631 6.585395 11.492659 7.752483 32 H 6.796836 8.031563 7.134225 9.002495 7.240007 33 H 5.689139 7.595918 7.198523 11.306372 8.075370 34 H 2.495762 4.251776 3.235775 7.130285 3.835121 35 H 2.120691 4.258424 4.328405 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735485 2.724587 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185235 5.879292 4.636430 2.673536 3.405708 40 H 3.775724 4.026672 2.685352 4.598118 2.150419 41 H 4.926015 7.182853 6.340641 9.870760 6.988760 42 H 7.640072 10.040851 9.639956 13.998121 10.649516 43 H 6.487420 8.717760 8.630200 13.626614 9.850529 44 H 3.344534 5.071095 4.942026 9.817082 6.063137 45 H 2.570079 3.922036 3.504004 8.052647 4.427776 46 H 2.756712 4.791881 4.175175 8.555592 5.069964 47 H 2.695440 4.495035 4.396456 9.427593 5.581904 48 H 3.437630 5.711881 5.399774 10.230759 6.521885 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039254 9.088207 9.051446 7.958930 6.743604 27 C 8.741845 9.660648 9.427682 8.221736 7.128761 28 C 10.123720 11.046637 10.796266 9.572120 8.499447 29 C 10.855937 11.877902 11.756403 10.590691 9.437947 30 C 10.305142 11.424348 11.464044 10.394482 9.156304 31 C 8.941866 10.082101 10.177199 9.156413 7.889076 32 H 8.037842 8.492144 8.202473 7.416583 6.901038 33 H 9.087105 10.060653 10.124617 9.229627 8.163960 34 H 5.159265 6.045103 5.876346 4.760297 3.578655 35 H 6.797744 8.069431 8.394879 7.546081 6.169956 36 H 2.925086 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330674 9.134840 8.768150 7.507106 6.515335 42 H 11.935325 12.947743 12.800234 11.615212 10.482615 43 H 11.012026 12.183269 12.308788 11.288479 10.018322 44 H 7.008953 8.169719 8.489862 7.733297 6.498616 45 H 5.362448 6.454201 6.740777 6.028644 4.845965 46 H 6.426881 7.412543 7.281915 6.126502 4.895028 47 H 6.781601 7.935086 8.076572 7.110864 5.798616 48 H 7.826541 8.927456 8.917172 7.806454 6.524509 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469482 6.254171 7.026243 7.080641 33 H 3.040262 3.527262 3.895290 3.877557 3.430225 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064973 36 H 7.287514 8.327879 9.606339 10.008021 9.165483 37 H 8.326396 9.167672 10.531419 11.147408 10.472928 38 H 10.061820 10.679229 12.065371 12.865154 12.364979 39 H 8.196473 8.277236 9.579749 10.692854 10.636814 40 H 5.934676 6.204106 7.555365 8.545931 8.357393 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965440 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348280 3.695848 4.802804 5.519172 5.292193 47 H 4.008168 4.731926 5.658277 5.991895 5.437162 48 H 2.668167 3.178419 3.940010 4.283148 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950625 4.913438 0.000000 35 H 2.795591 7.125435 4.725419 3.519427 0.000000 36 H 7.804252 8.852256 8.521355 5.292198 5.201298 37 H 9.091291 8.502393 9.252773 5.687989 6.804479 38 H 11.009236 9.259713 10.901115 7.068898 8.938571 39 H 9.471171 7.452867 9.514792 5.040353 8.089235 40 H 7.146305 6.508974 7.576568 2.788339 5.628604 41 H 3.371775 5.127273 4.112867 3.184805 4.515874 42 H 3.388295 7.785673 4.639520 6.936892 6.027643 43 H 2.134419 7.874706 3.947427 6.557148 4.532976 44 H 2.797412 5.164552 2.698688 3.628773 2.582696 45 H 4.098319 4.601374 3.800509 2.523089 3.094032 46 H 4.289825 7.314883 6.172599 2.630093 3.062831 47 H 4.443122 8.542946 6.760335 3.901374 2.515375 48 H 3.113506 7.776566 5.645939 3.729995 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305747 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293380 4.959748 4.301511 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869247 10.176425 7.457842 5.543144 42 H 11.070230 12.230505 13.939293 11.678478 9.571307 43 H 9.653192 11.093989 13.090598 11.585158 9.263825 44 H 5.957468 7.007618 8.972096 8.262096 6.071155 45 H 4.828140 5.471272 7.275481 6.601014 4.537786 46 H 5.804958 6.862501 8.439978 6.354638 4.009958 47 H 5.388646 6.970199 8.868769 7.527526 5.132574 48 H 6.710742 8.106135 9.919325 8.072192 5.681484 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524328 6.482479 6.128973 4.755612 4.375888 47 H 4.897005 6.912712 6.021868 4.917777 4.847729 48 H 3.518095 5.185996 4.624895 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115176392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000013 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000003230 -0.000001453 2 9 -0.000001007 -0.000001376 -0.000000302 3 9 0.000001253 0.000003258 0.000001045 4 8 0.000000491 0.000000969 0.000000252 5 7 -0.000002077 0.000000845 0.000001059 6 7 -0.000002322 0.000001516 0.000001312 7 7 -0.000003121 0.000002412 0.000002007 8 7 0.000000557 -0.000000930 -0.000000561 9 7 0.000001240 0.000001218 0.000000147 10 6 -0.000002844 0.000002409 0.000001956 11 6 -0.000002784 0.000001288 0.000001413 12 6 -0.000001530 -0.000000248 0.000000371 13 6 -0.000000072 0.000000005 0.000000007 14 6 0.000000605 -0.000001164 -0.000000721 15 6 0.000002069 -0.000000905 -0.000001029 16 6 0.000000594 -0.000001725 -0.000000839 17 6 0.000000142 -0.000002991 -0.000001329 18 6 0.000000485 -0.000001667 -0.000000964 19 6 0.000001092 0.000000703 -0.000000036 20 6 0.000000598 -0.000001087 -0.000000645 21 6 0.000000120 -0.000001700 -0.000000767 22 6 0.000000297 -0.000001116 -0.000000572 23 6 0.000000900 0.000000133 -0.000000274 24 6 0.000001426 0.000000726 -0.000000080 25 6 0.000001236 0.000000136 -0.000000309 26 6 0.000000044 0.000000488 0.000000226 27 6 0.000000628 0.000001679 0.000000540 28 6 0.000000671 0.000002122 0.000000734 29 6 0.000000212 0.000001401 0.000000550 30 6 -0.000000372 0.000000217 0.000000211 31 6 -0.000000450 -0.000000202 0.000000033 32 1 -0.000003047 0.000003185 0.000002336 33 1 -0.000002755 0.000000939 0.000001258 34 1 0.000000541 0.000000601 0.000000112 35 1 0.000000156 -0.000001864 -0.000000864 36 1 -0.000000055 -0.000003673 -0.000001593 37 1 -0.000000436 -0.000002599 -0.000001005 38 1 -0.000000110 -0.000001565 -0.000000655 39 1 0.000001923 0.000001657 0.000000138 40 1 0.000001634 0.000000593 -0.000000237 41 1 0.000001006 0.000002265 0.000000684 42 1 0.000000271 0.000001776 0.000000697 43 1 -0.000000764 -0.000000391 0.000000062 44 1 -0.000002006 -0.000000978 0.000000191 45 1 -0.000001618 -0.000000633 0.000000207 46 1 0.000002497 -0.000000168 -0.000000844 47 1 0.000002530 -0.000001734 -0.000001537 48 1 0.000002188 -0.000000596 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001381 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 0.000000039 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= -2.32D-11 DEPred=-1.20D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00243 0.00289 0.00362 0.00683 Eigenvalues --- 0.00832 0.00995 0.01304 0.01427 0.01646 Eigenvalues --- 0.01731 0.01817 0.01921 0.02095 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02200 0.02205 Eigenvalues --- 0.02210 0.02213 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02270 0.02278 0.02297 0.02441 Eigenvalues --- 0.02490 0.02726 0.03102 0.03872 0.04545 Eigenvalues --- 0.04877 0.05115 0.05327 0.05472 0.05560 Eigenvalues --- 0.05666 0.05991 0.06675 0.06840 0.07339 Eigenvalues --- 0.07809 0.08414 0.08696 0.09497 0.12741 Eigenvalues --- 0.14767 0.15499 0.15949 0.15956 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16010 Eigenvalues --- 0.16024 0.16043 0.16253 0.17107 0.17506 Eigenvalues --- 0.18904 0.19909 0.21521 0.21965 0.22039 Eigenvalues --- 0.22758 0.22950 0.23335 0.23667 0.24096 Eigenvalues --- 0.24634 0.24760 0.24835 0.24905 0.25010 Eigenvalues --- 0.25134 0.25417 0.25912 0.26420 0.26599 Eigenvalues --- 0.28491 0.29387 0.29776 0.30566 0.31388 Eigenvalues --- 0.33243 0.34204 0.34244 0.34565 0.34585 Eigenvalues --- 0.34704 0.34872 0.35001 0.35423 0.35446 Eigenvalues --- 0.35498 0.35511 0.35548 0.35593 0.35677 Eigenvalues --- 0.35710 0.35817 0.36108 0.36298 0.37582 Eigenvalues --- 0.38880 0.39376 0.40262 0.42441 0.42563 Eigenvalues --- 0.43059 0.43770 0.45834 0.46094 0.46543 Eigenvalues --- 0.46949 0.47013 0.47213 0.47545 0.47696 Eigenvalues --- 0.48054 0.49257 0.50387 0.51936 0.52421 Eigenvalues --- 0.52995 0.53652 0.54205 0.56390 0.60102 Eigenvalues --- 0.65075 0.68288 1.30768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.02299600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61828 0.38172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 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-0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 -0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02020 D106 3.10869 0.00000 0.00000 -0.00000 0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.889591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.944637 6.662052 2 9 0 -2.015812 10.801265 2.890763 3 9 0 2.345756 9.537584 -0.061185 4 8 0 1.107316 8.410640 4.436703 5 7 0 1.135634 11.166854 5.059069 6 7 0 2.179993 10.896508 5.867474 7 7 0 2.709434 12.546125 4.417480 8 7 0 -0.482218 7.355781 6.490055 9 7 0 3.711440 4.228805 12.043199 10 6 0 3.096572 11.747778 5.447574 11 6 0 1.470223 12.146303 4.199435 12 6 0 -0.086483 10.391522 5.136531 13 6 0 -0.045266 9.172134 4.180293 14 6 0 -1.329627 8.305963 4.364291 15 6 0 -1.301506 7.077253 3.445366 16 6 0 -1.462133 7.859052 5.796982 17 6 0 -2.194841 7.254636 8.034007 18 6 0 -0.875708 7.013218 7.768943 19 6 0 2.937642 4.701805 11.323411 20 6 0 0.107758 6.425898 8.697057 21 6 0 -0.142592 6.375381 10.074521 22 6 0 0.779804 5.808002 10.939368 23 6 0 1.975767 5.288782 10.429595 24 6 0 2.242246 5.341722 9.057265 25 6 0 1.310304 5.908180 8.200319 26 6 0 0.058551 9.665423 2.742075 27 6 0 1.172729 9.356792 1.962741 28 6 0 1.261841 9.847922 0.669271 29 6 0 0.281024 10.645952 0.102854 30 6 0 -0.835392 10.960041 0.871431 31 6 0 -0.924255 10.467939 2.162699 32 1 0 4.075220 11.799035 5.903073 33 1 0 0.787055 12.529987 3.453944 34 1 0 0.981009 7.981523 5.302117 35 1 0 -2.195638 8.925342 4.117004 36 1 0 -2.751463 7.049453 8.936298 37 1 0 -1.056436 6.797197 10.478933 38 1 0 0.584972 5.771983 12.005133 39 1 0 3.171323 4.938374 8.670634 40 1 0 1.505925 5.946881 7.135015 41 1 0 1.964473 8.741318 2.369798 42 1 0 0.393647 11.009098 -0.911520 43 1 0 -1.635857 11.580328 0.485810 44 1 0 -0.933762 11.037843 4.901429 45 1 0 -0.172732 10.050788 6.169870 46 1 0 -0.412616 6.478400 3.654139 47 1 0 -2.188510 6.461712 3.609468 48 1 0 -1.281064 7.383847 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824967 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662368 4.225984 4.799451 0.000000 5 N 5.454531 3.842761 5.507806 2.825749 0.000000 6 N 5.983007 5.145353 6.084665 3.062235 1.348069 7 N 7.641303 5.263397 5.407590 4.435018 2.188806 8 N 2.555611 5.213269 7.461666 2.802784 4.380575 9 N 9.344182 12.639847 13.287752 9.062450 10.175921 10 C 7.256620 5.793931 5.982902 4.014410 2.081751 11 C 6.585810 3.959064 5.071968 3.760741 1.345452 12 C 4.073012 2.988925 5.801832 2.416362 1.449382 13 C 4.022397 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440264 3.839912 15 C 3.722948 3.832242 5.625980 2.926276 5.026780 16 C 1.734530 4.172444 7.185793 2.959168 4.270183 17 C 1.717148 6.250087 9.558296 5.018086 5.936983 18 C 2.539682 6.280587 8.835223 4.121771 5.351785 19 C 8.189205 11.526043 12.383219 8.033200 9.180745 20 C 3.984725 7.574063 9.560232 4.805095 6.063675 21 C 4.697108 8.643135 10.905226 6.122871 7.053144 22 C 6.072069 9.875635 11.720672 7.011822 7.963782 23 C 6.755770 10.156483 11.324561 6.812853 8.006254 24 C 6.293483 9.271646 10.038034 5.661796 7.151387 25 C 4.977496 7.949636 9.082796 4.524193 6.127937 26 C 5.240013 2.369647 3.620210 2.355026 2.963589 27 C 6.417386 3.621397 2.346265 2.649522 3.586773 28 C 7.575361 4.072701 1.343409 4.035244 4.585394 29 C 7.800292 3.615524 2.349150 4.945869 5.056259 30 C 6.866667 2.344419 3.607334 4.794238 4.632928 31 C 5.546904 1.353764 4.062536 3.678430 3.622234 32 H 8.060427 6.868058 6.608902 4.737079 3.123005 33 H 6.736550 3.340915 4.872387 4.247045 2.134494 34 H 4.172150 4.769329 5.748815 0.974185 3.198330 35 H 2.833383 2.248353 6.201320 3.358069 4.124225 36 H 2.453232 7.153025 10.636125 6.081888 6.862610 37 H 4.418212 8.633266 11.409589 6.617671 7.298904 38 H 6.771839 10.729841 12.762294 8.032215 8.812245 39 H 7.120621 9.730712 9.903483 5.851746 7.482071 40 H 4.918026 7.347200 8.086023 3.675580 5.629812 41 H 6.583251 4.511924 2.586328 2.261894 3.715155 42 H 8.832763 4.506222 2.588272 5.988722 6.018585 43 H 7.288745 2.556385 4.508353 5.760336 5.363470 44 H 4.097067 2.295556 6.134619 3.359190 2.079397 45 H 3.530483 3.835714 6.740342 2.707854 2.047267 46 H 4.207422 4.673344 5.547149 2.579952 5.133469 47 H 3.480996 4.402054 6.595017 3.917282 5.940508 48 H 4.618758 3.530188 4.882206 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473446 6.435983 0.000000 9 N 9.216462 11.328433 7.629033 0.000000 10 C 1.319505 1.359532 5.760567 10.020742 0.000000 11 C 2.201843 1.320244 5.657567 11.368133 2.088464 12 C 2.434378 3.602291 3.347291 10.005266 3.473905 13 C 3.282045 4.362160 2.970702 10.018715 4.255712 14 C 4.613883 5.856263 2.477866 10.049935 5.710589 15 C 5.707376 6.851365 3.165271 10.352102 6.720545 16 C 4.743015 6.424457 1.301486 8.885931 6.002172 17 C 6.090671 8.070380 2.308051 7.753285 7.407902 18 C 5.294604 7.395850 1.381209 6.860332 6.601804 19 C 8.289489 10.453578 6.488479 1.157837 9.175862 20 C 5.682170 7.908266 2.466498 5.386131 6.914806 21 C 6.598048 8.843882 3.731612 4.830843 7.795093 22 C 7.319667 9.573964 4.876956 3.508105 8.414757 23 C 7.231961 9.452662 5.082730 2.596118 8.233794 24 C 6.405802 8.581917 4.250848 3.508976 7.402520 25 C 5.575118 7.767222 2.869440 4.832544 6.698452 26 C 3.972934 4.258240 4.435564 11.375910 4.570065 27 C 4.316508 4.308021 5.219144 11.591244 4.643495 28 C 5.381807 4.839927 6.567651 12.920575 5.459658 29 C 6.074512 5.303190 7.225240 13.982824 6.140632 30 C 5.835839 5.258890 6.684636 13.812734 6.084567 31 C 4.852358 4.754639 5.348545 12.571426 5.347470 32 H 2.099454 2.151859 6.391971 9.754069 1.080675 33 H 3.230116 2.150396 6.132000 12.297843 3.149647 34 H 3.202238 4.960405 1.985896 8.184152 4.322203 35 H 5.108403 6.104104 3.321250 10.944204 6.143618 36 H 6.966834 8.969644 3.350734 7.705713 8.273147 37 H 6.967380 9.163687 4.068524 5.637039 8.189645 38 H 8.153263 10.391092 5.836385 3.486783 9.220619 39 H 6.658814 8.728145 4.893581 3.488468 7.534035 40 H 5.153624 7.237641 2.520652 5.648571 6.247240 41 H 4.114004 4.384578 4.988240 10.816162 4.448950 42 H 7.011309 6.010288 8.300432 14.993494 6.949067 43 H 6.632542 5.939052 7.431597 14.704139 6.858791 44 H 3.263232 3.972656 4.035493 10.906227 4.128664 45 H 2.518332 4.195766 2.731550 9.136645 3.753642 46 H 5.580336 6.866380 2.969354 9.614824 6.580057 47 H 6.621919 7.852567 3.465339 10.532003 7.697610 48 H 6.029981 6.830433 4.170206 11.310401 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956690 2.519005 1.506616 2.483366 17 C 7.215611 4.762415 4.811299 3.914166 4.678156 18 C 6.677825 4.354929 4.269540 3.669998 4.344965 19 C 10.407925 8.932843 8.939000 8.923502 9.256172 20 C 7.403239 5.333033 5.288326 4.936961 5.476362 21 C 8.391743 6.365240 6.524817 6.143527 6.766196 22 C 9.277792 7.445268 7.594947 7.343101 7.880540 23 C 9.278796 7.635925 7.630123 7.537700 7.919507 24 C 8.396241 6.804088 6.609814 6.600683 6.860296 25 C 7.412612 5.606974 5.352717 5.237720 5.549582 26 C 3.204915 2.506327 1.524001 2.531157 3.007157 27 C 3.587850 3.567803 2.536758 3.624013 3.676454 28 C 4.217586 4.697860 3.806900 4.769331 4.685516 29 C 4.521860 5.053484 4.347885 5.121483 5.139299 30 C 4.218849 4.367511 3.843107 4.414574 4.681714 31 C 3.563527 3.090530 2.553902 3.112150 3.644764 32 H 3.131930 4.459647 5.181407 6.616780 7.566024 33 H 1.081521 2.857831 3.534899 4.811595 5.839046 34 H 4.335969 2.641032 1.931135 2.514720 3.078165 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138697 5.719246 5.869316 4.950119 5.679215 37 H 8.627226 6.511623 6.807030 6.303955 7.043405 38 H 10.116548 8.304738 8.554902 8.274612 8.861835 39 H 8.650988 7.269112 6.959478 7.081228 7.203084 40 H 6.859427 5.126844 4.640995 4.613300 4.772098 41 H 3.896893 3.818954 2.739077 3.875389 3.820024 42 H 5.345476 6.098430 5.430804 6.173394 6.108633 43 H 4.874327 5.044108 4.688131 5.085062 5.398930 44 H 2.738726 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187954 46 H 5.997296 4.197186 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721348 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400320 26 C 3.861077 6.236523 5.759899 10.323081 6.779288 27 C 4.887446 7.253955 6.587899 10.602168 7.421274 28 C 6.137513 8.538918 7.937884 11.949959 8.802699 29 C 6.574839 8.974080 8.561758 12.972717 9.575970 30 C 5.854058 8.178057 7.946993 12.753242 9.093316 31 C 4.505954 6.812633 6.585395 11.492658 7.752482 32 H 6.796838 8.031570 7.134228 9.002490 7.240007 33 H 5.689140 7.595921 7.198523 11.306368 8.075368 34 H 2.495763 4.251778 3.235776 7.130284 3.835122 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735485 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185236 5.879292 4.636430 2.673536 3.405708 40 H 3.775725 4.026671 2.685352 4.598118 2.150419 41 H 4.926015 7.182854 6.340641 9.870761 6.988760 42 H 7.640072 10.040852 9.639956 13.998121 10.649516 43 H 6.487421 8.717761 8.630200 13.626612 9.850529 44 H 3.344534 5.071097 4.942025 9.817077 6.063134 45 H 2.570080 3.922041 3.504004 8.052641 4.427774 46 H 2.756712 4.791880 4.175176 8.555598 5.069967 47 H 2.695440 4.495032 4.396457 9.427599 5.581907 48 H 3.437630 5.711879 5.399775 10.230764 6.521887 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039254 9.088207 9.051445 7.958929 6.743603 27 C 8.741845 9.660648 9.427682 8.221735 7.128761 28 C 10.123720 11.046637 10.796267 9.572120 8.499447 29 C 10.855937 11.877902 11.756402 10.590691 9.437947 30 C 10.305142 11.424347 11.464043 10.394482 9.156304 31 C 8.941865 10.082100 10.177198 9.156412 7.889075 32 H 8.037845 8.492144 8.202469 7.416578 6.901034 33 H 9.087104 10.060651 10.124613 9.229623 8.163956 34 H 5.159265 6.045104 5.876345 4.760296 3.578654 35 H 6.797743 8.069431 8.394879 7.546081 6.169956 36 H 2.925087 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330675 9.134841 8.768151 7.507106 6.515335 42 H 11.935325 12.947743 12.800234 11.615212 10.482615 43 H 11.012025 12.183268 12.308787 11.288478 10.018322 44 H 7.008950 8.169715 8.489858 7.733292 6.498611 45 H 5.362446 6.454198 6.740772 6.028638 4.845959 46 H 6.426884 7.412547 7.281920 6.126508 4.895034 47 H 6.781603 7.935090 8.076577 7.110870 5.798621 48 H 7.826543 8.927459 8.917176 7.806459 6.524513 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469480 6.254169 7.026241 7.080638 33 H 3.040263 3.527264 3.895291 3.877558 3.430224 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287515 8.327880 9.606340 10.008022 9.165484 37 H 8.326397 9.167673 10.531419 11.147409 10.472928 38 H 10.061820 10.679229 12.065371 12.865154 12.364978 39 H 8.196472 8.277235 9.579749 10.692854 10.636813 40 H 5.934675 6.204106 7.555365 8.545931 8.357393 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914035 4.965440 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348279 3.695847 4.802803 5.519171 5.292193 47 H 4.008168 4.731926 5.658277 5.991895 5.437162 48 H 2.668167 3.178419 3.940010 4.283148 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950625 4.913438 0.000000 35 H 2.795591 7.125434 4.725418 3.519427 0.000000 36 H 7.804254 8.852265 8.521359 5.292200 5.201298 37 H 9.091290 8.502398 9.252773 5.687990 6.804478 38 H 11.009235 9.259715 10.901113 7.068899 8.938570 39 H 9.471170 7.452858 9.514787 5.040351 8.089235 40 H 7.146305 6.508968 7.576565 2.788337 5.628605 41 H 3.371775 5.127272 4.112869 3.184805 4.515874 42 H 3.388295 7.785670 4.639520 6.936892 6.027643 43 H 2.134419 7.874704 3.947426 6.557148 4.532977 44 H 2.797413 5.164552 2.698687 3.628772 2.582695 45 H 4.098319 4.601374 3.800509 2.523087 3.094033 46 H 4.289824 7.314884 6.172600 2.630095 3.062831 47 H 4.443122 8.542947 6.760335 3.901375 2.515375 48 H 3.113505 7.776566 5.645939 3.729997 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305748 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869249 10.176426 7.457842 5.543144 42 H 11.070231 12.230505 13.939293 11.678478 9.571307 43 H 9.653194 11.093988 13.090597 11.585157 9.263825 44 H 5.957471 7.007616 8.972092 8.262091 6.071151 45 H 4.828146 5.471272 7.275478 6.601007 4.537780 46 H 5.804956 6.862503 8.439982 6.354645 4.009964 47 H 5.388643 6.970200 8.868771 7.527533 5.132580 48 H 6.710740 8.106135 9.919327 8.072198 5.681489 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524328 6.482478 6.128972 4.755612 4.375889 47 H 4.897005 6.912711 6.021868 4.917776 4.847730 48 H 3.518095 5.185996 4.624894 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114969354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2068 1015. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000003201 -0.000001428 2 9 -0.000001009 -0.000001383 -0.000000300 3 9 0.000001248 0.000003272 0.000001064 4 8 0.000000502 0.000000977 0.000000280 5 7 -0.000002081 0.000000767 0.000001071 6 7 -0.000002392 0.000001603 0.000001312 7 7 -0.000003051 0.000002392 0.000001947 8 7 0.000000533 -0.000001036 -0.000000550 9 7 0.000001235 0.000001191 0.000000133 10 6 -0.000002847 0.000002421 0.000001996 11 6 -0.000002800 0.000001267 0.000001468 12 6 -0.000001459 -0.000000225 0.000000346 13 6 -0.000000093 -0.000000009 0.000000033 14 6 0.000000597 -0.000001166 -0.000000757 15 6 0.000002061 -0.000000897 -0.000001024 16 6 0.000000661 -0.000001744 -0.000000780 17 6 0.000000152 -0.000002927 -0.000001271 18 6 0.000000537 -0.000001650 -0.000001104 19 6 0.000001117 0.000000709 0.000000003 20 6 0.000000578 -0.000001079 -0.000000646 21 6 0.000000112 -0.000001672 -0.000000776 22 6 0.000000257 -0.000001093 -0.000000551 23 6 0.000000921 0.000000111 -0.000000271 24 6 0.000001419 0.000000715 -0.000000129 25 6 0.000001231 0.000000135 -0.000000326 26 6 0.000000031 0.000000487 0.000000212 27 6 0.000000643 0.000001687 0.000000547 28 6 0.000000683 0.000002124 0.000000697 29 6 0.000000199 0.000001398 0.000000562 30 6 -0.000000370 0.000000196 0.000000210 31 6 -0.000000464 -0.000000203 0.000000017 32 1 -0.000003048 0.000003195 0.000002340 33 1 -0.000002757 0.000000949 0.000001230 34 1 0.000000528 0.000000603 0.000000106 35 1 0.000000155 -0.000001863 -0.000000875 36 1 -0.000000063 -0.000003656 -0.000001583 37 1 -0.000000424 -0.000002592 -0.000001002 38 1 -0.000000109 -0.000001560 -0.000000643 39 1 0.000001923 0.000001641 0.000000136 40 1 0.000001630 0.000000587 -0.000000225 41 1 0.000001012 0.000002276 0.000000695 42 1 0.000000274 0.000001773 0.000000697 43 1 -0.000000769 -0.000000402 0.000000063 44 1 -0.000002020 -0.000000974 0.000000184 45 1 -0.000001631 -0.000000650 0.000000203 46 1 0.000002509 -0.000000170 -0.000000838 47 1 0.000002535 -0.000001729 -0.000001533 48 1 0.000002192 -0.000000595 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001380 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 0.000000029 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= 3.05D-11 DEPred=-2.89D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 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 0.00284 0.00310 0.00379 0.00693 Eigenvalues --- 0.00859 0.01015 0.01307 0.01356 0.01644 Eigenvalues --- 0.01716 0.01813 0.01921 0.02099 0.02106 Eigenvalues --- 0.02151 0.02160 0.02193 0.02198 0.02203 Eigenvalues --- 0.02211 0.02215 0.02228 0.02234 0.02242 Eigenvalues --- 0.02268 0.02272 0.02275 0.02301 0.02444 Eigenvalues --- 0.02491 0.02724 0.03099 0.03814 0.04552 Eigenvalues --- 0.04893 0.05146 0.05320 0.05444 0.05561 Eigenvalues --- 0.05665 0.05972 0.06690 0.06881 0.07266 Eigenvalues --- 0.07787 0.08476 0.08657 0.09489 0.12753 Eigenvalues --- 0.15065 0.15568 0.15928 0.15956 0.15984 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16011 Eigenvalues --- 0.16024 0.16031 0.16220 0.17278 0.17552 Eigenvalues --- 0.18901 0.19643 0.21677 0.22017 0.22071 Eigenvalues --- 0.22857 0.22947 0.23327 0.23648 0.24087 Eigenvalues --- 0.24621 0.24790 0.24864 0.24932 0.25009 Eigenvalues --- 0.25135 0.25447 0.25927 0.26277 0.27227 Eigenvalues --- 0.28251 0.29420 0.29749 0.30550 0.31533 Eigenvalues --- 0.33217 0.34177 0.34389 0.34573 0.34593 Eigenvalues --- 0.34695 0.34877 0.34966 0.35426 0.35442 Eigenvalues --- 0.35495 0.35517 0.35545 0.35588 0.35671 Eigenvalues --- 0.35707 0.35813 0.36110 0.36326 0.37684 Eigenvalues --- 0.38902 0.39417 0.40232 0.42454 0.42569 Eigenvalues --- 0.43207 0.43866 0.45838 0.46095 0.46606 Eigenvalues --- 0.46886 0.46952 0.47015 0.47474 0.47686 Eigenvalues --- 0.48052 0.49250 0.50425 0.51780 0.52318 Eigenvalues --- 0.53165 0.53658 0.54157 0.56394 0.60091 Eigenvalues --- 0.65125 0.68283 1.30653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.58014545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33931020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12111 -0.00000 0.00000 0.00000 0.00000 3.12111 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 0.00000 0.00000 0.00001 0.00001 1.22662 D6 -0.89397 -0.00000 0.00000 0.00001 0.00001 -0.89397 D7 -2.99174 0.00000 0.00000 0.00001 0.00001 -2.99173 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00787 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-3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.935786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963098 7.944671 6.662066 2 9 0 -2.015819 10.801255 2.890751 3 9 0 2.345761 9.537579 -0.061182 4 8 0 1.107316 8.410653 4.436709 5 7 0 1.135628 11.166864 5.059066 6 7 0 2.179976 10.896529 5.867488 7 7 0 2.709437 12.546124 4.417476 8 7 0 -0.482217 7.355783 6.490058 9 7 0 3.711436 4.228769 12.043184 10 6 0 3.096561 11.747792 5.447588 11 6 0 1.470228 12.146300 4.199422 12 6 0 -0.086490 10.391533 5.136525 13 6 0 -0.045267 9.172141 4.180293 14 6 0 -1.329626 8.305966 4.364295 15 6 0 -1.301499 7.077252 3.445376 16 6 0 -1.462130 7.859062 5.796988 17 6 0 -2.194832 7.254667 8.034020 18 6 0 -0.875704 7.013230 7.768949 19 6 0 2.937639 4.701778 11.323400 20 6 0 0.107761 6.425900 8.697059 21 6 0 -0.142595 6.375362 10.074522 22 6 0 0.779799 5.807974 10.939364 23 6 0 1.975766 5.288764 10.429588 24 6 0 2.242251 5.341725 9.057261 25 6 0 1.310310 5.908193 8.200319 26 6 0 0.058549 9.665422 2.742073 27 6 0 1.172731 9.356792 1.962743 28 6 0 1.261843 9.847916 0.669271 29 6 0 0.281023 10.645938 0.102848 30 6 0 -0.835396 10.960025 0.871421 31 6 0 -0.924259 10.467931 2.162691 32 1 0 4.075203 11.799055 5.903098 33 1 0 0.787070 12.529973 3.453917 34 1 0 0.981007 7.981535 5.302123 35 1 0 -2.195639 8.925340 4.117004 36 1 0 -2.751452 7.049497 8.936316 37 1 0 -1.056442 6.797167 10.478936 38 1 0 0.584962 5.771938 12.005127 39 1 0 3.171330 4.938386 8.670628 40 1 0 1.505936 5.946909 7.135016 41 1 0 1.964477 8.741324 2.369805 42 1 0 0.393646 11.009078 -0.911528 43 1 0 -1.635862 11.580307 0.485795 44 1 0 -0.933768 11.037853 4.901415 45 1 0 -0.172745 10.050805 6.169865 46 1 0 -0.412608 6.478402 3.654153 47 1 0 -2.188501 6.461709 3.609480 48 1 0 -1.281058 7.383841 2.397183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824959 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662362 4.225983 4.799452 0.000000 5 N 5.454511 3.842769 5.507806 2.825744 0.000000 6 N 5.982978 5.145360 6.084682 3.062239 1.348069 7 N 7.641283 5.263412 5.407586 4.435007 2.188806 8 N 2.555611 5.213274 7.461664 2.802785 4.380582 9 N 9.344183 12.639859 13.287747 9.062453 10.175945 10 C 7.256594 5.793943 5.982916 4.014407 2.081751 11 C 6.585794 3.959077 5.071955 3.760728 1.345452 12 C 4.072994 2.988926 5.801831 2.416362 1.449382 13 C 4.022390 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978029 5.883042 2.440265 3.839912 15 C 3.722959 3.832240 5.625981 2.926276 5.026780 16 C 1.734530 4.172443 7.185792 2.959166 4.270179 17 C 1.717148 6.250084 9.558293 5.018080 5.936969 18 C 2.539683 6.280590 8.835221 4.121769 5.351785 19 C 8.189206 11.526055 12.383215 8.033203 9.180766 20 C 3.984725 7.574070 9.560229 4.805094 6.063682 21 C 4.697108 8.643151 10.905229 6.122876 7.053165 22 C 6.072070 9.875652 11.720674 7.011827 7.963807 23 C 6.755771 10.156494 11.324557 6.812855 8.006273 24 C 6.293484 9.271649 10.038023 5.661792 7.151393 25 C 4.977498 7.949635 9.082786 4.524187 6.127937 26 C 5.240008 2.369646 3.620210 2.355026 2.963592 27 C 6.417383 3.621397 2.346265 2.649522 3.586774 28 C 7.575359 4.072701 1.343409 4.035245 4.585396 29 C 7.800289 3.615524 2.349150 4.945869 5.056265 30 C 6.866662 2.344419 3.607334 4.794238 4.632935 31 C 5.546898 1.353764 4.062536 3.678430 3.622241 32 H 8.060397 6.868070 6.608924 4.737080 3.123005 33 H 6.736540 3.340929 4.872356 4.247027 2.134493 34 H 4.172143 4.769329 5.748814 0.974185 3.198329 35 H 2.833381 2.248352 6.201321 3.358069 4.124227 36 H 2.453231 7.153020 10.636122 6.081882 6.862592 37 H 4.418212 8.633288 11.409598 6.617680 7.298932 38 H 6.771839 10.729862 12.762299 8.032223 8.812277 39 H 7.120623 9.730710 9.903466 5.851739 7.482072 40 H 4.918028 7.347191 8.086006 3.675567 5.629798 41 H 6.583249 4.511924 2.586328 2.261894 3.715153 42 H 8.832760 4.506222 2.588272 5.988722 6.018590 43 H 7.288740 2.556385 4.508353 5.760336 5.363479 44 H 4.097054 2.295557 6.134614 3.359190 2.079398 45 H 3.530458 3.835712 6.740342 2.707856 2.047266 46 H 4.207433 4.673342 5.547150 2.579953 5.133468 47 H 3.481015 4.402051 6.595019 3.917283 5.940507 48 H 4.618768 3.530184 4.882208 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473450 6.435984 0.000000 9 N 9.216487 11.328451 7.629033 0.000000 10 C 1.319504 1.359532 5.760568 10.020762 0.000000 11 C 2.201843 1.320244 5.657572 11.368154 2.088464 12 C 2.434378 3.602291 3.347303 10.005291 3.473904 13 C 3.282049 4.362157 2.970706 10.018723 4.255714 14 C 4.613883 5.856262 2.477866 10.049934 5.710589 15 C 5.707379 6.851362 3.165263 10.352086 6.720546 16 C 4.743007 6.424451 1.301486 8.885931 6.002163 17 C 6.090646 8.070363 2.308050 7.753286 7.407877 18 C 5.294596 7.395845 1.381209 6.860332 6.601794 19 C 8.289510 10.453594 6.488479 1.157837 9.175879 20 C 5.682172 7.908267 2.466497 5.386131 6.914805 21 C 6.598062 8.843899 3.731615 4.830843 7.795105 22 C 7.319687 9.573985 4.876958 3.508105 8.414775 23 C 7.231977 9.452673 5.082730 2.596118 8.233805 24 C 6.405809 8.581913 4.250845 3.508976 7.402519 25 C 5.575116 7.767212 2.869436 4.832544 6.698443 26 C 3.972945 4.258242 4.435566 11.375915 4.570075 27 C 4.316522 4.308018 5.219144 11.591244 4.643505 28 C 5.381823 4.839928 6.567651 12.920574 5.459673 29 C 6.074528 5.303199 7.225241 13.982826 6.140650 30 C 5.835853 5.258903 6.684638 13.812740 6.084584 31 C 4.852369 4.754650 5.348548 12.571434 5.347484 32 H 2.099454 2.151859 6.391970 9.754088 1.080675 33 H 3.230116 2.150396 6.132005 12.297862 3.149647 34 H 3.202242 4.960397 1.985896 8.184156 4.322201 35 H 5.108404 6.104108 3.321251 10.944206 6.143620 36 H 6.966803 8.969622 3.350734 7.705716 8.273116 37 H 6.967397 9.163713 4.068530 5.637038 8.189663 38 H 8.153289 10.391122 5.836388 3.486783 9.220644 39 H 6.658817 8.728133 4.893577 3.488468 7.534029 40 H 5.153610 7.237615 2.520644 5.648570 6.247219 41 H 4.114017 4.384567 4.988239 10.816159 4.448956 42 H 7.011326 6.010298 8.300433 14.993495 6.949086 43 H 6.632556 5.939070 7.431600 14.704148 6.858810 44 H 3.263230 3.972659 4.035509 10.906256 4.128664 45 H 2.518328 4.195766 2.731564 9.136676 3.753639 46 H 5.580340 6.866373 2.969343 9.614803 6.580057 47 H 6.621920 7.852565 3.465329 10.531982 7.697610 48 H 6.029987 6.830432 4.170199 11.310385 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338071 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434276 2.956689 2.519004 1.506616 2.483367 17 C 7.215600 4.762407 4.811294 3.914166 4.678160 18 C 6.677824 4.354934 4.269540 3.669998 4.344961 19 C 10.407943 8.932867 8.939008 8.923501 9.256157 20 C 7.403245 5.333047 5.288330 4.936960 5.476353 21 C 8.391765 6.365265 6.524828 6.143530 6.766187 22 C 9.277817 7.445295 7.594959 7.343104 7.880528 23 C 9.278811 7.635946 7.630130 7.537699 7.919494 24 C 8.396241 6.804100 6.609814 6.600679 6.860282 25 C 7.412607 5.606980 5.352715 5.237715 5.549570 26 C 3.204912 2.506327 1.524001 2.531157 3.007157 27 C 3.587839 3.567803 2.536758 3.624014 3.676455 28 C 4.217578 4.697860 3.806900 4.769332 4.685516 29 C 4.521860 5.053483 4.347885 5.121483 5.139299 30 C 4.218856 4.367512 3.843107 4.414574 4.681712 31 C 3.563533 3.090531 2.553902 3.112149 3.644763 32 H 3.131930 4.459646 5.181410 6.616780 7.566027 33 H 1.081521 2.857832 3.534889 4.811593 5.839038 34 H 4.335961 2.641035 1.931136 2.514718 3.078161 35 H 4.880570 2.763631 2.165414 1.093049 2.160093 36 H 8.138682 5.719234 5.869310 4.950119 5.679221 37 H 8.627258 6.511653 6.807046 6.303962 7.043399 38 H 10.116582 8.304770 8.554917 8.274616 8.861824 39 H 8.650980 7.269119 6.959474 7.081222 7.203069 40 H 6.859405 5.126839 4.640985 4.613292 4.772087 41 H 3.896876 3.818953 2.739077 3.875390 3.820026 42 H 5.345476 6.098429 5.430803 6.173394 6.108633 43 H 4.874339 5.044109 4.688131 5.085062 5.398929 44 H 2.738730 1.091277 2.188683 2.812190 4.235758 45 H 3.312568 1.091479 2.178692 2.764584 4.187953 46 H 5.997288 4.197187 2.769114 2.164535 1.091942 47 H 6.785935 4.711034 3.502246 2.169953 1.092060 48 H 5.787803 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501997 3.721348 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539747 4.939036 3.765012 2.455297 2.420997 25 C 4.155516 3.758546 2.487136 3.722536 1.400320 26 C 3.861076 6.236519 5.759899 10.323085 6.779290 27 C 4.887445 7.253952 6.587898 10.602168 7.421273 28 C 6.137512 8.538916 7.937883 11.949958 8.802697 29 C 6.574838 8.974078 8.561758 12.972719 9.575970 30 C 5.854057 8.178055 7.946994 12.753248 9.093319 31 C 4.505953 6.812630 6.585396 11.492666 7.752486 32 H 6.796828 8.031540 7.134214 9.002504 7.240002 33 H 5.689138 7.595916 7.198526 11.306386 8.075377 34 H 2.495759 4.251771 3.235773 7.130287 3.835121 35 H 2.120691 4.258423 4.328406 9.804141 5.703486 36 H 3.489000 1.079841 2.209636 6.601191 2.936190 37 H 4.817970 2.735479 2.724587 4.588732 2.160623 38 H 6.862045 5.069066 4.649683 2.673029 3.405687 39 H 6.185233 5.879296 4.636430 2.673536 3.405709 40 H 3.775720 4.026676 2.685352 4.598118 2.150419 41 H 4.926014 7.182851 6.340639 9.870758 6.988758 42 H 7.640072 10.040850 9.639955 13.998122 10.649516 43 H 6.487421 8.717759 8.630202 13.626620 9.850533 44 H 3.344538 5.071095 4.942036 9.817105 6.063152 45 H 2.570076 3.922028 3.504010 8.052671 4.427791 46 H 2.756712 4.791884 4.175171 8.555578 5.069955 47 H 2.695441 4.495040 4.396453 9.427579 5.581896 48 H 3.437630 5.711883 5.399772 10.230749 6.521879 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039263 9.088216 9.051450 7.958926 6.743599 27 C 8.741851 9.660653 9.427682 8.221729 7.128753 28 C 10.123726 11.046643 10.796266 9.572113 8.499438 29 C 10.855945 11.877910 11.756404 10.590685 9.437939 30 C 10.305153 11.424359 11.464048 10.394479 9.156299 31 C 8.941878 10.082113 10.177205 9.156411 7.889072 32 H 8.037851 8.492157 8.202478 7.416575 6.901023 33 H 9.087130 10.060678 10.124628 9.229622 8.163951 34 H 5.159270 6.045109 5.876348 4.760294 3.578649 35 H 6.797749 8.069436 8.394881 7.546079 6.169953 36 H 2.925082 4.245388 5.260859 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330678 9.134843 8.768148 7.507097 6.515325 42 H 11.935333 12.947750 12.800235 11.615205 10.482608 43 H 11.012038 12.183282 12.308794 11.288477 10.018318 44 H 7.008981 8.169748 8.489883 7.733307 6.498621 45 H 5.362475 6.454230 6.740799 6.028656 4.845971 46 H 6.426870 7.412530 7.281902 6.126491 4.895019 47 H 6.781589 7.935072 8.076559 7.110854 5.798609 48 H 7.826535 8.927449 8.917162 7.806445 6.524501 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538770 5.469496 6.254190 7.026264 7.080659 33 H 3.040249 3.527238 3.895266 3.877542 3.430221 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742175 4.021555 4.969124 5.020733 4.064974 36 H 7.287510 8.327877 9.606337 10.008019 9.165480 37 H 8.326412 9.167684 10.531431 11.147424 10.472946 38 H 10.061833 10.679238 12.065380 12.865166 12.364994 39 H 8.196464 8.277223 9.579736 10.692842 10.636805 40 H 5.934662 6.204091 7.555349 8.545916 8.357380 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987366 4.914031 4.965436 4.031946 45 H 3.457133 4.471222 5.688211 6.113001 5.416576 46 H 3.348279 3.695848 4.802804 5.519171 5.292192 47 H 4.008168 4.731927 5.658278 5.991894 5.437161 48 H 2.668166 3.178420 3.940011 4.283147 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384133 0.000000 33 H 2.974547 4.164679 0.000000 34 H 4.434888 4.950625 4.913427 0.000000 35 H 2.795591 7.125436 4.725423 3.519426 0.000000 36 H 7.804249 8.852228 8.521353 5.292193 5.201296 37 H 9.091309 8.502410 9.252810 5.687998 6.804489 38 H 11.009252 9.259735 10.901150 7.068906 8.938578 39 H 9.471164 7.452852 9.514776 5.040346 8.089230 40 H 7.146293 6.508946 7.576542 2.788324 5.628597 41 H 3.371775 5.127284 4.112839 3.184805 4.515876 42 H 3.388295 7.785695 4.639506 6.936892 6.027645 43 H 2.134419 7.874725 3.947432 6.557148 4.532977 44 H 2.797411 5.164551 2.698695 3.628776 2.582699 45 H 4.098318 4.601370 3.800512 2.523094 3.094029 46 H 4.289823 7.314886 6.172587 2.630091 3.062831 47 H 4.443121 8.542948 6.760330 3.901371 2.515375 48 H 3.113503 7.776573 5.645929 3.729993 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479669 0.000000 41 H 8.259621 8.869256 10.176431 7.457828 5.543127 42 H 11.070228 12.230520 13.939305 11.678465 9.571292 43 H 9.653190 11.094009 13.090616 11.585150 9.263813 44 H 5.957465 7.007654 8.972131 8.262100 6.071149 45 H 4.828129 5.471305 7.275514 6.601021 4.537780 46 H 5.804962 6.862492 8.439965 6.354627 4.009951 47 H 5.388653 6.970187 8.868753 7.527517 5.132572 48 H 6.710745 8.106131 9.919317 8.072181 5.681476 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962647 4.503875 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524330 6.482478 6.128971 4.755614 4.375889 47 H 4.897007 6.912711 6.021866 4.917779 4.847728 48 H 3.518097 5.185996 4.624892 4.443377 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114655685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000037 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3306 1983. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000239 -0.000003359 -0.000001469 2 9 -0.000001007 -0.000001335 -0.000000279 3 9 0.000001252 0.000003251 0.000001011 4 8 0.000000524 0.000000928 0.000000279 5 7 -0.000002425 0.000000958 0.000001051 6 7 -0.000002020 0.000001358 0.000001373 7 7 -0.000003272 0.000002380 0.000002289 8 7 0.000000704 -0.000000768 -0.000000760 9 7 0.000001215 0.000001255 0.000000140 10 6 -0.000002710 0.000002487 0.000001706 11 6 -0.000002697 0.000001328 0.000001341 12 6 -0.000001538 -0.000000387 0.000000283 13 6 -0.000000192 -0.000000024 0.000000066 14 6 0.000000834 -0.000001011 -0.000000576 15 6 0.000001981 -0.000000909 -0.000000984 16 6 0.000000260 -0.000001703 -0.000000996 17 6 -0.000000032 -0.000003054 -0.000001337 18 6 0.000000294 -0.000001680 -0.000000653 19 6 0.000000977 0.000000774 -0.000000174 20 6 0.000000588 -0.000001089 -0.000000560 21 6 0.000000122 -0.000001665 -0.000000702 22 6 0.000000438 -0.000001129 -0.000000658 23 6 0.000000963 0.000000086 -0.000000104 24 6 0.000001333 0.000000729 -0.000000030 25 6 0.000001383 -0.000000007 -0.000000346 26 6 0.000000105 0.000000501 0.000000114 27 6 0.000000629 0.000001619 0.000000573 28 6 0.000000591 0.000002137 0.000000758 29 6 0.000000301 0.000001424 0.000000487 30 6 -0.000000345 0.000000219 0.000000263 31 6 -0.000000454 -0.000000220 -0.000000013 32 1 -0.000003078 0.000003150 0.000002323 33 1 -0.000002747 0.000000991 0.000001299 34 1 0.000000538 0.000000606 0.000000062 35 1 0.000000180 -0.000001865 -0.000000859 36 1 -0.000000005 -0.000003707 -0.000001600 37 1 -0.000000435 -0.000002538 -0.000001010 38 1 -0.000000108 -0.000001509 -0.000000666 39 1 0.000001910 0.000001632 0.000000117 40 1 0.000001614 0.000000571 -0.000000306 41 1 0.000000968 0.000002276 0.000000679 42 1 0.000000274 0.000001778 0.000000710 43 1 -0.000000786 -0.000000370 0.000000075 44 1 -0.000002022 -0.000000979 0.000000184 45 1 -0.000001616 -0.000000615 0.000000253 46 1 0.000002520 -0.000000152 -0.000000849 47 1 0.000002550 -0.000001740 -0.000001546 48 1 0.000002203 -0.000000621 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000087 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= 2.27D-11 DEPred=-6.94D-12 R=-3.28D+00 Trust test=-3.28D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00281 0.00348 0.00379 0.00684 Eigenvalues --- 0.00783 0.01002 0.01311 0.01405 0.01652 Eigenvalues --- 0.01765 0.01830 0.01936 0.02094 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02200 0.02204 Eigenvalues --- 0.02210 0.02213 0.02228 0.02234 0.02245 Eigenvalues --- 0.02268 0.02270 0.02272 0.02297 0.02438 Eigenvalues --- 0.02490 0.02840 0.03142 0.03848 0.04538 Eigenvalues --- 0.04868 0.05101 0.05287 0.05474 0.05565 Eigenvalues --- 0.05666 0.05972 0.06669 0.06800 0.07332 Eigenvalues --- 0.07788 0.08422 0.08681 0.09480 0.12698 Eigenvalues --- 0.14675 0.15480 0.15928 0.15956 0.15985 Eigenvalues --- 0.16000 0.16003 0.16003 0.16010 0.16010 Eigenvalues --- 0.16026 0.16034 0.16233 0.17150 0.17505 Eigenvalues --- 0.18934 0.19717 0.21526 0.22002 0.22037 Eigenvalues --- 0.22770 0.22942 0.23332 0.23657 0.24139 Eigenvalues --- 0.24620 0.24770 0.24789 0.24944 0.25016 Eigenvalues --- 0.25157 0.25361 0.25918 0.26260 0.27044 Eigenvalues --- 0.28370 0.29396 0.29783 0.30549 0.31441 Eigenvalues --- 0.33218 0.34245 0.34282 0.34563 0.34594 Eigenvalues --- 0.34705 0.34878 0.34990 0.35420 0.35440 Eigenvalues --- 0.35496 0.35508 0.35547 0.35590 0.35685 Eigenvalues --- 0.35708 0.35809 0.36114 0.36291 0.37413 Eigenvalues --- 0.38903 0.39309 0.40203 0.42361 0.42579 Eigenvalues --- 0.43110 0.43761 0.45838 0.46104 0.46545 Eigenvalues --- 0.46942 0.47010 0.47250 0.47431 0.47706 Eigenvalues --- 0.48044 0.49314 0.50368 0.51826 0.52485 Eigenvalues --- 0.53002 0.53672 0.54151 0.56355 0.60077 Eigenvalues --- 0.65019 0.68116 1.30744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.90449414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61766615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 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 0.000281 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.664116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.944554 6.662019 2 9 0 -2.015803 10.801288 2.890788 3 9 0 2.345736 9.537593 -0.061197 4 8 0 1.107305 8.410607 4.436680 5 7 0 1.135663 11.166816 5.059074 6 7 0 2.180028 10.896444 5.867461 7 7 0 2.709467 12.546087 4.417496 8 7 0 -0.482221 7.355788 6.490053 9 7 0 3.711464 4.228912 12.043234 10 6 0 3.096609 11.747716 5.447570 11 6 0 1.470249 12.146280 4.199457 12 6 0 -0.086463 10.391497 5.136540 13 6 0 -0.045268 9.172120 4.180287 14 6 0 -1.329640 8.305962 4.364285 15 6 0 -1.301542 7.077264 3.445343 16 6 0 -1.462142 7.859033 5.796971 17 6 0 -2.194864 7.254562 8.033977 18 6 0 -0.875719 7.013195 7.768930 19 6 0 2.937660 4.701888 11.323437 20 6 0 0.107754 6.425900 8.697054 21 6 0 -0.142608 6.375378 10.074516 22 6 0 0.779796 5.808025 10.939372 23 6 0 1.975777 5.288836 10.429610 24 6 0 2.242268 5.341781 9.057283 25 6 0 1.310319 5.908214 8.200328 26 6 0 0.058546 9.665425 2.742076 27 6 0 1.172716 9.356791 1.962733 28 6 0 1.261828 9.847935 0.669268 29 6 0 0.281017 10.645983 0.102866 30 6 0 -0.835391 10.960075 0.871452 31 6 0 -0.924253 10.467959 2.162715 32 1 0 4.075263 11.798955 5.903057 33 1 0 0.787075 12.529983 3.453982 34 1 0 0.981006 7.981500 5.302101 35 1 0 -2.195645 8.925355 4.117012 36 1 0 -2.751493 7.049349 8.936257 37 1 0 -1.056466 6.797170 10.478918 38 1 0 0.584955 5.772003 12.005135 39 1 0 3.171358 4.938458 8.670661 40 1 0 1.505949 5.946919 7.135026 41 1 0 1.964456 8.741301 2.369777 42 1 0 0.393639 11.009139 -0.911505 43 1 0 -1.635850 11.580377 0.485842 44 1 0 -0.933735 11.037832 4.901451 45 1 0 -0.172707 10.050755 6.169875 46 1 0 -0.412660 6.478395 3.654101 47 1 0 -2.188554 6.461734 3.609442 48 1 0 -1.281104 7.383874 2.397156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824992 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662382 4.225984 4.799449 0.000000 5 N 5.454588 3.842761 5.507797 2.825750 0.000000 6 N 5.983067 5.145351 6.084647 3.062231 1.348069 7 N 7.641360 5.263396 5.407590 4.435029 2.188806 8 N 2.555611 5.213258 7.461668 2.802780 4.380546 9 N 9.344182 12.639818 13.287760 9.062444 10.175842 10 C 7.256680 5.793929 5.982889 4.014415 2.081750 11 C 6.585864 3.959063 5.071973 3.760753 1.345452 12 C 4.073064 2.988927 5.801829 2.416364 1.449383 13 C 4.022418 2.863565 4.882690 1.405013 2.479047 14 C 2.842270 2.978030 5.883043 2.440264 3.839913 15 C 3.722913 3.832238 5.625982 2.926276 5.026781 16 C 1.734531 4.172446 7.185794 2.959169 4.270188 17 C 1.717148 6.250098 9.558301 5.018098 5.937018 18 C 2.539683 6.280583 8.835228 4.121776 5.351779 19 C 8.189205 11.526016 12.383227 8.033195 9.180671 20 C 3.984725 7.574051 9.560238 4.805096 6.063643 21 C 4.697108 8.643118 10.905235 6.122878 7.053120 22 C 6.072070 9.875614 11.720681 7.011825 7.963741 23 C 6.755770 10.156460 11.324568 6.812849 8.006191 24 C 6.293483 9.271626 10.038039 5.661785 7.151313 25 C 4.977497 7.949621 9.082801 4.524183 6.127876 26 C 5.240028 2.369646 3.620210 2.355025 2.963585 27 C 6.417395 3.621397 2.346265 2.649520 3.586766 28 C 7.575369 4.072701 1.343409 4.035242 4.585385 29 C 7.800302 3.615523 2.349151 4.945867 5.056252 30 C 6.866682 2.344419 3.607335 4.794237 4.632923 31 C 5.546922 1.353764 4.062536 3.678430 3.622230 32 H 8.060488 6.868056 6.608884 4.737082 3.123005 33 H 6.736596 3.340913 4.872403 4.247058 2.134492 34 H 4.172168 4.769329 5.748815 0.974185 3.198314 35 H 2.833384 2.248354 6.201324 3.358069 4.124225 36 H 2.453231 7.153040 10.636131 6.081902 6.862657 37 H 4.418212 8.633250 11.409598 6.617682 7.298900 38 H 6.771839 10.729817 12.762303 8.032222 8.812210 39 H 7.120622 9.730692 9.903487 5.851729 7.481982 40 H 4.918027 7.347189 8.086026 3.675561 5.629743 41 H 6.583258 4.511924 2.586328 2.261892 3.715149 42 H 8.832772 4.506222 2.588272 5.988720 6.018577 43 H 7.288762 2.556386 4.508353 5.760335 5.363466 44 H 4.097124 2.295559 6.134617 3.359191 2.079397 45 H 3.530548 3.835716 6.740338 2.707856 2.047267 46 H 4.207388 4.673341 5.547150 2.579954 5.133473 47 H 3.480941 4.402049 6.595020 3.917284 5.940508 48 H 4.618727 3.530181 4.882210 3.304291 5.218929 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473415 6.435959 0.000000 9 N 9.216369 11.328340 7.629034 0.000000 10 C 1.319505 1.359532 5.760540 10.020641 0.000000 11 C 2.201843 1.320244 5.657543 11.368052 2.088464 12 C 2.434379 3.602291 3.347261 10.005206 3.473905 13 C 3.282041 4.362165 2.970691 10.018696 4.255713 14 C 4.613882 5.856267 2.477870 10.049942 5.710591 15 C 5.707374 6.851371 3.165300 10.352154 6.720547 16 C 4.743020 6.424465 1.301486 8.885932 6.002178 17 C 6.090713 8.070417 2.308050 7.753284 7.407943 18 C 5.294601 7.395848 1.381209 6.860331 6.601802 19 C 8.289403 10.453495 6.488480 1.157837 9.175771 20 C 5.682137 7.908237 2.466498 5.386131 6.914775 21 C 6.598029 8.843860 3.731610 4.830842 7.795073 22 C 7.319627 9.573921 4.876955 3.508103 8.414715 23 C 7.231887 9.452593 5.082731 2.596118 8.233718 24 C 6.405710 8.581837 4.250851 3.508977 7.402427 25 C 5.575043 7.767161 2.869444 4.832544 6.698379 26 C 3.972924 4.258242 4.435559 11.375897 4.570061 27 C 4.316493 4.308024 5.219143 11.591242 4.643487 28 C 5.381791 4.839927 6.567651 12.920574 5.459648 29 C 6.074498 5.303187 7.225239 13.982817 6.140621 30 C 5.835830 5.258885 6.684631 13.812718 6.084559 31 C 4.852351 4.754637 5.348538 12.571406 5.347465 32 H 2.099454 2.151859 6.391945 9.753957 1.080675 33 H 3.230115 2.150397 6.131976 12.297767 3.149647 34 H 3.202215 4.960398 1.985895 8.184143 4.322188 35 H 5.108402 6.104106 3.321247 10.944200 6.143619 36 H 6.966889 8.969694 3.350733 7.705711 8.273203 37 H 6.967387 9.163685 4.068520 5.637038 8.189652 38 H 8.153232 10.391055 5.836383 3.486781 9.220586 39 H 6.658699 8.728045 4.893585 3.488469 7.533916 40 H 5.153533 7.237571 2.520659 5.648571 6.247155 41 H 4.113989 4.384585 4.988241 10.816167 4.448944 42 H 7.011295 6.010284 8.300431 14.993489 6.949055 43 H 6.632534 5.939046 7.431592 14.704119 6.858783 44 H 3.263233 3.972652 4.035464 10.906161 4.128662 45 H 2.518334 4.195765 2.731513 9.136574 3.753642 46 H 5.580336 6.866391 2.969391 9.614891 6.580064 47 H 6.621919 7.852573 3.465375 10.532073 7.697614 48 H 6.029976 6.830437 4.170229 11.310453 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338082 1.550161 0.000000 14 C 4.755480 2.547807 1.560030 0.000000 15 C 5.826357 3.914167 2.550840 1.534582 0.000000 16 C 5.434286 2.956694 2.519007 1.506616 2.483367 17 C 7.215643 4.762443 4.811311 3.914166 4.678143 18 C 6.677819 4.354921 4.269539 3.670000 4.344979 19 C 10.407851 8.932786 8.938983 8.923508 9.256220 20 C 7.403210 5.333005 5.288319 4.936965 5.476391 21 C 8.391718 6.365216 6.524812 6.143528 6.766219 22 C 9.277750 7.445232 7.594938 7.343104 7.880572 23 C 9.278734 7.635875 7.630108 7.537705 7.919551 24 C 8.396172 6.804032 6.609796 6.600692 6.860348 25 C 7.412558 5.606927 5.352702 5.237729 5.549629 26 C 3.204920 2.506325 1.524001 2.531158 3.007157 27 C 3.587857 3.567801 2.536758 3.624014 3.676456 28 C 4.217590 4.697858 3.806899 4.769333 4.685517 29 C 4.521861 5.053482 4.347885 5.121485 5.139299 30 C 4.218848 4.367511 3.843107 4.414576 4.681712 31 C 3.563527 3.090530 2.553902 3.112151 3.644762 32 H 3.131929 4.459647 5.181407 6.616781 7.566026 33 H 1.081521 2.857829 3.534906 4.811599 5.839053 34 H 4.335963 2.641020 1.931134 2.514729 3.078185 35 H 4.880568 2.763631 2.165414 1.093049 2.160092 36 H 8.138740 5.719282 5.869331 4.950118 5.679197 37 H 8.627218 6.511612 6.807030 6.303952 7.043415 38 H 10.116509 8.304705 8.554894 8.274612 8.861863 39 H 8.650904 7.269048 6.959457 7.081239 7.203144 40 H 6.859367 5.126792 4.640978 4.613313 4.772154 41 H 3.896903 3.818952 2.739077 3.875390 3.820027 42 H 5.345476 6.098428 5.430803 6.173395 6.108633 43 H 4.874325 5.044108 4.688132 5.085064 5.398929 44 H 2.738721 1.091277 2.188683 2.812188 4.235756 45 H 3.312564 1.091479 2.178693 2.764589 4.187958 46 H 5.997307 4.197190 2.769116 2.164536 1.091942 47 H 6.785943 4.711035 3.502246 2.169953 1.092061 48 H 5.787811 4.239952 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595682 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721347 1.400941 22 C 5.973040 4.402544 3.774236 2.455081 2.421033 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539752 4.939031 3.765012 2.455297 2.420998 25 C 4.155522 3.758542 2.487136 3.722536 1.400320 26 C 3.861078 6.236532 5.759899 10.323069 6.779285 27 C 4.887447 7.253962 6.587903 10.602166 7.421276 28 C 6.137514 8.538925 7.937888 11.949959 8.802701 29 C 6.574840 8.974087 8.561760 12.972711 9.575969 30 C 5.854060 8.178066 7.946993 12.753227 9.093311 31 C 4.505956 6.812642 6.585394 11.492640 7.752475 32 H 6.796845 8.031614 7.134228 9.002390 7.239977 33 H 5.689143 7.595945 7.198515 11.306299 8.075339 34 H 2.495771 4.251793 3.235783 7.130276 3.835123 35 H 2.120690 4.258422 4.328402 9.804134 5.703481 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817962 2.735488 2.724586 4.588732 2.160623 38 H 6.862041 5.069070 4.649683 2.673028 3.405687 39 H 6.185239 5.879290 4.636430 2.673537 3.405709 40 H 3.775730 4.026669 2.685353 4.598117 2.150419 41 H 4.926016 7.182861 6.340647 9.870766 6.988766 42 H 7.640074 10.040858 9.639958 13.998116 10.649516 43 H 6.487424 8.717770 8.630199 13.626594 9.850522 44 H 3.344538 5.071124 4.942015 9.817015 6.063103 45 H 2.570086 3.922077 3.503994 8.052575 4.427738 46 H 2.756714 4.791868 4.175196 8.555661 5.070006 47 H 2.695441 4.495011 4.396475 9.427664 5.581945 48 H 3.437629 5.711868 5.399788 10.230812 6.521914 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398964 0.000000 25 C 2.416986 2.791747 2.407522 1.386993 0.000000 26 C 8.039250 9.088200 9.051435 7.958918 6.743595 27 C 8.741849 9.660651 9.427681 8.221733 7.128759 28 C 10.123724 11.046640 10.796267 9.572120 8.499448 29 C 10.855935 11.877899 11.756397 10.590687 9.437945 30 C 10.305134 11.424336 11.464031 10.394472 9.156298 31 C 8.941856 10.082087 10.177183 9.156399 7.889066 32 H 8.037829 8.492103 8.202388 7.416476 6.900956 33 H 9.087075 10.060608 10.124554 9.229562 8.163909 34 H 5.159272 6.045106 5.876339 4.760283 3.578643 35 H 6.797734 8.069422 8.394875 7.546082 6.169958 36 H 2.925090 4.245392 5.260855 5.279023 4.282767 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084025 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134850 8.768156 7.507108 6.515336 42 H 11.935324 12.947740 12.800231 11.615210 10.482615 43 H 11.012014 12.183254 12.308772 11.288467 10.018315 44 H 7.008920 8.169673 8.489803 7.733236 6.498565 45 H 5.362417 6.454155 6.740712 6.028571 4.845900 46 H 6.426918 7.412592 7.281979 6.126575 4.895094 47 H 6.781632 7.935131 8.076636 7.110939 5.798684 48 H 7.826564 8.927489 8.917219 7.806510 6.524558 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538752 5.469470 6.254154 7.026227 7.080628 33 H 3.040273 3.527279 3.895306 3.877568 3.430229 34 H 3.200041 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021557 4.969126 5.020736 4.064977 36 H 7.287526 8.327889 9.606348 10.008031 9.165495 37 H 8.326395 9.167678 10.531424 11.147407 10.472920 38 H 10.061814 10.679232 12.065374 12.865149 12.364965 39 H 8.196459 8.277230 9.579747 10.692849 10.636803 40 H 5.934667 6.204102 7.555365 8.545931 8.357390 41 H 2.150605 1.082295 2.147103 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166069 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987368 4.914033 4.965439 4.031948 45 H 3.457133 4.471219 5.688208 6.113000 5.416577 46 H 3.348280 3.695850 4.802805 5.519171 5.292192 47 H 4.008168 4.731928 5.658278 5.991894 5.437160 48 H 2.668165 3.178421 3.940012 4.283147 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384111 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434889 4.950609 4.913435 0.000000 35 H 2.795594 7.125435 4.725417 3.519433 0.000000 36 H 7.804266 8.852325 8.521393 5.292216 5.201296 37 H 9.091282 8.502411 9.252757 5.688002 6.804465 38 H 11.009221 9.259684 10.901071 7.068904 8.938559 39 H 9.471156 7.452724 9.514715 5.040332 8.089239 40 H 7.146297 6.508875 7.576516 2.788315 5.628613 41 H 3.371775 5.127262 4.112886 3.184807 4.515877 42 H 3.388295 7.785654 4.639530 6.936893 6.027647 43 H 2.134419 7.874694 3.947426 6.557149 4.532981 44 H 2.797413 5.164551 2.698679 3.628763 2.582696 45 H 4.098319 4.601375 3.800504 2.523074 3.094034 46 H 4.289823 7.314890 6.172611 2.630121 3.062831 47 H 4.443120 8.542950 6.760339 3.901397 2.515374 48 H 3.113501 7.776565 5.645945 3.730015 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305756 0.000000 38 H 4.709725 2.464664 0.000000 39 H 6.293375 4.959749 4.301511 0.000000 40 H 4.752430 4.297734 4.959515 2.479669 0.000000 41 H 8.259633 8.869261 10.176437 7.457840 5.543140 42 H 11.070239 12.230503 13.939289 11.678476 9.571309 43 H 9.653206 11.093977 13.090580 11.585146 9.263822 44 H 5.957508 7.007597 8.972051 8.262028 6.071105 45 H 4.828192 5.471260 7.275440 6.600931 4.537717 46 H 5.804938 6.862524 8.440023 6.354720 4.010033 47 H 5.388613 6.970211 8.868807 7.527614 5.132653 48 H 6.710722 8.106144 9.919353 8.072258 5.681542 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529370 0.000000 44 H 4.481399 5.962650 4.503879 0.000000 45 H 4.552240 7.168347 6.065375 1.778310 0.000000 46 H 3.524331 6.482477 6.128971 4.755614 4.375895 47 H 4.897008 6.912710 6.021865 4.917776 4.847734 48 H 3.518099 5.185995 4.624890 4.443374 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118098768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000103 -0.000025 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3525 3316. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3296 1948. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000003265 -0.000001412 2 9 -0.000001078 -0.000001326 -0.000000192 3 9 0.000001081 0.000003325 0.000001117 4 8 0.000000569 0.000000900 0.000000534 5 7 -0.000002988 0.000000964 0.000001143 6 7 -0.000002003 0.000001778 0.000001683 7 7 -0.000003427 0.000002275 0.000002405 8 7 0.000000671 -0.000001126 -0.000000821 9 7 0.000001073 0.000001235 -0.000000064 10 6 -0.000002461 0.000002347 0.000001515 11 6 -0.000002653 0.000001025 0.000001197 12 6 -0.000000908 -0.000000397 0.000000075 13 6 -0.000000419 -0.000000029 0.000000357 14 6 0.000001203 -0.000000939 -0.000000583 15 6 0.000001822 -0.000000891 -0.000000939 16 6 0.000000081 -0.000001746 -0.000000707 17 6 0.000000031 -0.000002844 -0.000001115 18 6 0.000000455 -0.000001680 -0.000000996 19 6 0.000001319 0.000000688 0.000000266 20 6 0.000000525 -0.000001031 -0.000000595 21 6 0.000000159 -0.000001706 -0.000000813 22 6 0.000000081 -0.000001013 -0.000000757 23 6 0.000001060 -0.000000024 -0.000000125 24 6 0.000001083 0.000000947 -0.000000353 25 6 0.000001487 0.000000007 -0.000000331 26 6 0.000000162 0.000000416 -0.000000147 27 6 0.000000706 0.000001526 0.000000670 28 6 0.000000675 0.000002140 0.000000517 29 6 0.000000367 0.000001445 0.000000426 30 6 -0.000000325 0.000000125 0.000000393 31 6 -0.000000547 -0.000000186 -0.000000193 32 1 -0.000003056 0.000003192 0.000002403 33 1 -0.000002654 0.000001112 0.000001214 34 1 0.000000444 0.000000689 -0.000000070 35 1 0.000000153 -0.000001823 -0.000000952 36 1 -0.000000034 -0.000003720 -0.000001586 37 1 -0.000000456 -0.000002569 -0.000000975 38 1 -0.000000113 -0.000001583 -0.000000581 39 1 0.000002006 0.000001613 0.000000137 40 1 0.000001643 0.000000604 -0.000000262 41 1 0.000000938 0.000002364 0.000000727 42 1 0.000000298 0.000001754 0.000000733 43 1 -0.000000851 -0.000000395 0.000000109 44 1 -0.000002131 -0.000000932 0.000000100 45 1 -0.000001692 -0.000000714 0.000000273 46 1 0.000002584 -0.000000125 -0.000000851 47 1 0.000002591 -0.000001745 -0.000001543 48 1 0.000002271 -0.000000663 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000105 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -4.46D-11 DEPred=-6.66D-11 R= 6.69D-01 Trust test= 6.69D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00265 0.00290 0.00372 0.00697 Eigenvalues --- 0.00840 0.01002 0.01304 0.01396 0.01644 Eigenvalues --- 0.01730 0.01816 0.01924 0.02096 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02199 0.02203 Eigenvalues --- 0.02210 0.02215 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02270 0.02278 0.02296 0.02439 Eigenvalues --- 0.02491 0.02773 0.03125 0.03839 0.04547 Eigenvalues --- 0.04913 0.05119 0.05321 0.05456 0.05562 Eigenvalues --- 0.05664 0.05978 0.06686 0.06861 0.07337 Eigenvalues --- 0.07790 0.08453 0.08682 0.09502 0.12731 Eigenvalues --- 0.14940 0.15569 0.15942 0.15959 0.15985 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16018 0.16031 0.16217 0.17176 0.17558 Eigenvalues --- 0.18908 0.19778 0.21718 0.21988 0.22060 Eigenvalues --- 0.22839 0.22956 0.23325 0.23652 0.24089 Eigenvalues --- 0.24625 0.24771 0.24909 0.24916 0.25013 Eigenvalues --- 0.25137 0.25491 0.25920 0.26422 0.26991 Eigenvalues --- 0.28312 0.29401 0.29739 0.30569 0.31358 Eigenvalues --- 0.33198 0.34200 0.34396 0.34573 0.34593 Eigenvalues --- 0.34689 0.34876 0.34963 0.35425 0.35443 Eigenvalues --- 0.35494 0.35512 0.35546 0.35589 0.35675 Eigenvalues --- 0.35712 0.35810 0.36104 0.36320 0.37678 Eigenvalues --- 0.38877 0.39482 0.40201 0.42440 0.42565 Eigenvalues --- 0.43127 0.43857 0.45837 0.46088 0.46568 Eigenvalues --- 0.46738 0.46955 0.47166 0.47432 0.47700 Eigenvalues --- 0.48053 0.49146 0.50394 0.51866 0.52529 Eigenvalues --- 0.53144 0.53655 0.54145 0.56477 0.60150 Eigenvalues --- 0.65038 0.68547 1.30623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.21805143D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71722 0.28278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 -0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.067020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944581 6.662031 2 9 0 -2.015805 10.801285 2.890779 3 9 0 2.345739 9.537579 -0.061195 4 8 0 1.107307 8.410622 4.436691 5 7 0 1.135653 11.166831 5.059075 6 7 0 2.180012 10.896468 5.867473 7 7 0 2.709465 12.546089 4.417489 8 7 0 -0.482221 7.355789 6.490055 9 7 0 3.711461 4.228879 12.043218 10 6 0 3.096599 11.747731 5.447576 11 6 0 1.470249 12.146282 4.199447 12 6 0 -0.086471 10.391510 5.136537 13 6 0 -0.045269 9.172128 4.180290 14 6 0 -1.329637 8.305967 4.364289 15 6 0 -1.301532 7.077265 3.445353 16 6 0 -1.462141 7.859043 5.796976 17 6 0 -2.194858 7.254584 8.033987 18 6 0 -0.875716 7.013202 7.768935 19 6 0 2.937657 4.701863 11.323425 20 6 0 0.107755 6.425900 8.697054 21 6 0 -0.142608 6.375367 10.074515 22 6 0 0.779794 5.808006 10.939367 23 6 0 1.975776 5.288820 10.429603 24 6 0 2.242268 5.341777 9.057277 25 6 0 1.310320 5.908217 8.200325 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172718 9.356787 1.962735 28 6 0 1.261830 9.847924 0.669268 29 6 0 0.281019 10.645968 0.102860 30 6 0 -0.835391 10.960062 0.871444 31 6 0 -0.924254 10.467954 2.162709 32 1 0 4.075249 11.798974 5.903070 33 1 0 0.787081 12.529978 3.453962 34 1 0 0.981003 7.981510 5.302108 35 1 0 -2.195643 8.925356 4.117011 36 1 0 -2.751485 7.049378 8.936270 37 1 0 -1.056466 6.797156 10.478920 38 1 0 0.584952 5.771975 12.005130 39 1 0 3.171359 4.938456 8.670652 40 1 0 1.505951 5.946930 7.135023 41 1 0 1.964458 8.741302 2.369785 42 1 0 0.393641 11.009118 -0.911512 43 1 0 -1.635851 11.580360 0.485829 44 1 0 -0.933744 11.037841 4.901440 45 1 0 -0.172721 10.050771 6.169873 46 1 0 -0.412645 6.478402 3.654114 47 1 0 -2.188540 6.461729 3.609456 48 1 0 -1.281096 7.383868 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454572 3.842762 5.507807 2.825748 0.000000 6 N 5.983046 5.145352 6.084665 3.062232 1.348069 7 N 7.641345 5.263398 5.407591 4.435016 2.188806 8 N 2.555611 5.213263 7.461665 2.802780 4.380555 9 N 9.344182 12.639827 13.287750 9.062441 10.175864 10 C 7.256661 5.793931 5.982902 4.014407 2.081751 11 C 6.585851 3.959065 5.071971 3.760741 1.345452 12 C 4.073051 2.988925 5.801832 2.416363 1.449382 13 C 4.022413 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722923 3.832240 5.625976 2.926277 5.026780 16 C 1.734530 4.172447 7.185792 2.959169 4.270187 17 C 1.717148 6.250099 9.558298 5.018093 5.937009 18 C 2.539682 6.280587 8.835224 4.121773 5.351782 19 C 8.189205 11.526025 12.383218 8.033192 9.180692 20 C 3.984725 7.574056 9.560232 4.805093 6.063653 21 C 4.697107 8.643130 10.905232 6.122876 7.053135 22 C 6.072069 9.875626 11.720677 7.011824 7.963760 23 C 6.755770 10.156468 11.324561 6.812846 8.006209 24 C 6.293483 9.271629 10.038028 5.661781 7.151326 25 C 4.977497 7.949623 9.082790 4.524178 6.127885 26 C 5.240025 2.369646 3.620210 2.355026 2.963590 27 C 6.417392 3.621397 2.346265 2.649522 3.586774 28 C 7.575367 4.072701 1.343409 4.035244 4.585395 29 C 7.800301 3.615524 2.349150 4.945868 5.056260 30 C 6.866680 2.344419 3.607334 4.794238 4.632928 31 C 5.546919 1.353764 4.062536 3.678430 3.622234 32 H 8.060466 6.868058 6.608902 4.737076 3.123005 33 H 6.736590 3.340917 4.872391 4.247046 2.134493 34 H 4.172160 4.769329 5.748815 0.974185 3.198319 35 H 2.833386 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153041 10.636128 6.081897 6.862645 37 H 4.418211 8.633265 11.409599 6.617682 7.298915 38 H 6.771838 10.729832 12.762302 8.032221 8.812231 39 H 7.120622 9.730692 9.903471 5.851724 7.481994 40 H 4.918028 7.347186 8.086010 3.675553 5.629746 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832771 4.506222 2.588272 5.988721 6.018585 43 H 7.288760 2.556385 4.508353 5.760336 5.363470 44 H 4.097113 2.295555 6.134618 3.359191 2.079397 45 H 3.530528 3.835712 6.740343 2.707856 2.047267 46 H 4.207398 4.673341 5.547141 2.579952 5.133469 47 H 3.480956 4.402054 6.595014 3.917283 5.940508 48 H 4.618736 3.530183 4.882205 3.304294 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473422 6.435962 0.000000 9 N 9.216393 11.328359 7.629034 0.000000 10 C 1.319505 1.359532 5.760544 10.020662 0.000000 11 C 2.201843 1.320244 5.657548 11.368071 2.088464 12 C 2.434378 3.602291 3.347273 10.005226 3.473905 13 C 3.282044 4.362160 2.970694 10.018700 4.255711 14 C 4.613881 5.856263 2.477868 10.049938 5.710587 15 C 5.707375 6.851364 3.165289 10.352134 6.720543 16 C 4.743016 6.424460 1.301486 8.885931 6.002173 17 C 6.090697 8.070407 2.308050 7.753285 7.407929 18 C 5.294599 7.395846 1.381209 6.860331 6.601799 19 C 8.289425 10.453511 6.488479 1.157837 9.175789 20 C 5.682143 7.908241 2.466498 5.386131 6.914779 21 C 6.598039 8.843872 3.731611 4.830843 7.795083 22 C 7.319642 9.573938 4.876956 3.508104 8.414730 23 C 7.231905 9.452606 5.082731 2.596118 8.233733 24 C 6.405725 8.581842 4.250849 3.508976 7.402437 25 C 5.575052 7.767161 2.869441 4.832544 6.698383 26 C 3.972933 4.258240 4.435560 11.375898 4.570065 27 C 4.316507 4.308022 5.219142 11.591237 4.643494 28 C 5.381807 4.839929 6.567649 12.920569 5.459659 29 C 6.074512 5.303191 7.225238 13.982815 6.140632 30 C 5.835839 5.258890 6.684632 13.812720 6.084567 31 C 4.852357 4.754639 5.348541 12.571411 5.347470 32 H 2.099454 2.151859 6.391947 9.753979 1.080675 33 H 3.230116 2.150396 6.131984 12.297787 3.149647 34 H 3.202224 4.960394 1.985893 8.184143 4.322189 35 H 5.108401 6.104104 3.321248 10.944200 6.143617 36 H 6.966870 8.969681 3.350733 7.705712 8.273184 37 H 6.967395 9.163701 4.068523 5.637038 8.189662 38 H 8.153249 10.391076 5.836384 3.486782 9.220604 39 H 6.658715 8.728048 4.893582 3.488468 7.533925 40 H 5.153539 7.237564 2.520654 5.648570 6.247153 41 H 4.114004 4.384579 4.988238 10.816159 4.448950 42 H 7.011309 6.010289 8.300430 14.993485 6.949067 43 H 6.632542 5.939053 7.431594 14.704123 6.858791 44 H 3.263232 3.972656 4.035478 10.906186 4.128664 45 H 2.518333 4.195766 2.731527 9.136601 3.753643 46 H 5.580335 6.866377 2.969378 9.614867 6.580055 47 H 6.621918 7.852567 3.465359 10.532045 7.697609 48 H 6.029982 6.830433 4.170221 11.310435 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338077 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215637 4.762439 4.811308 3.914166 4.678145 18 C 6.677822 4.354927 4.269540 3.669999 4.344972 19 C 10.407869 8.932806 8.938987 8.923505 9.256202 20 C 7.403218 5.333017 5.288321 4.936963 5.476379 21 C 8.391734 6.365233 6.524817 6.143528 6.766207 22 C 9.277769 7.445252 7.594943 7.343103 7.880558 23 C 9.278749 7.635893 7.630112 7.537703 7.919535 24 C 8.396179 6.804046 6.609796 6.600687 6.860330 25 C 7.412561 5.606937 5.352701 5.237724 5.549613 26 C 3.204917 2.506327 1.524001 2.531156 3.007155 27 C 3.587853 3.567804 2.536758 3.624012 3.676451 28 C 4.217589 4.697860 3.806900 4.769331 4.685512 29 C 4.521862 5.053483 4.347885 5.121483 5.139296 30 C 4.218850 4.367511 3.843107 4.414575 4.681711 31 C 3.563528 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181405 6.616778 7.566023 33 H 1.081521 2.857831 3.534901 4.811597 5.839047 34 H 4.335960 2.641025 1.931134 2.514724 3.078176 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138732 5.719276 5.869328 4.950119 5.679200 37 H 8.627238 6.511631 6.807037 6.303955 7.043408 38 H 10.116533 8.304727 8.554901 8.274613 8.861850 39 H 8.650908 7.269059 6.959455 7.081232 7.203125 40 H 6.859362 5.126797 4.640973 4.613305 4.772137 41 H 3.896896 3.818954 2.739077 3.875388 3.820021 42 H 5.345477 6.098429 5.430804 6.173394 6.108630 43 H 4.874328 5.044107 4.688132 5.085063 5.398928 44 H 2.738725 1.091277 2.188682 2.812187 4.235755 45 H 3.312566 1.091479 2.178692 2.764585 4.187955 46 H 5.997294 4.197187 2.769112 2.164535 1.091942 47 H 6.785939 4.711034 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155520 3.758543 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759899 10.323070 6.779285 27 C 4.887446 7.253960 6.587900 10.602162 7.421273 28 C 6.137513 8.538922 7.937885 11.949954 8.802698 29 C 6.574840 8.974086 8.561759 12.972709 9.575968 30 C 5.854060 8.178065 7.946994 12.753230 9.093313 31 C 4.505956 6.812642 6.585395 11.492645 7.752478 32 H 6.796838 8.031596 7.134222 9.002408 7.239978 33 H 5.689144 7.595945 7.198521 11.306317 8.075350 34 H 2.495766 4.251786 3.235778 7.130276 3.835119 35 H 2.120691 4.258424 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735484 2.724586 4.588732 2.160623 38 H 6.862041 5.069068 4.649683 2.673029 3.405687 39 H 6.185237 5.879292 4.636430 2.673536 3.405708 40 H 3.775727 4.026672 2.685353 4.598117 2.150420 41 H 4.926014 7.182857 6.340642 9.870758 6.988760 42 H 7.640073 10.040857 9.639957 13.998113 10.649515 43 H 6.487423 8.717770 8.630200 13.626598 9.850525 44 H 3.344540 5.071124 4.942025 9.817039 6.063119 45 H 2.570084 3.922069 3.504001 8.052600 4.427754 46 H 2.756713 4.791871 4.175188 8.555639 5.069992 47 H 2.695438 4.495012 4.396464 9.427638 5.581927 48 H 3.437629 5.711870 5.399782 10.230795 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039254 9.088204 9.051437 7.958915 6.743591 27 C 8.741849 9.660650 9.427678 8.221725 7.128751 28 C 10.123724 11.046639 10.796263 9.572111 8.499439 29 C 10.855938 11.877901 11.756396 10.590681 9.437938 30 C 10.305140 11.424342 11.464033 10.394469 9.156294 31 C 8.941863 10.082094 10.177187 9.156398 7.889064 32 H 8.037835 8.492115 8.202402 7.416485 6.900959 33 H 9.087095 10.060629 10.124571 9.229569 8.163912 34 H 5.159270 6.045105 5.876339 4.760281 3.578639 35 H 6.797739 8.069426 8.394876 7.546080 6.169956 36 H 2.925087 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134846 8.768149 7.507097 6.515326 42 H 11.935326 12.947742 12.800229 11.615203 10.482608 43 H 11.012022 12.183262 12.308776 11.288465 10.018312 44 H 7.008942 8.169697 8.489825 7.733252 6.498577 45 H 5.362438 6.454178 6.740735 6.028590 4.845916 46 H 6.426904 7.412574 7.281958 6.126553 4.895074 47 H 6.781614 7.935110 8.076611 7.110915 5.798661 48 H 7.826555 8.927477 8.917203 7.806493 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469479 6.254168 7.026240 7.080638 33 H 3.040266 3.527267 3.895295 3.877561 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287525 8.327886 9.606346 10.008030 9.165495 37 H 8.326403 9.167681 10.531428 11.147414 10.472931 38 H 10.061820 10.679234 12.065376 12.865155 12.364975 39 H 8.196453 8.277219 9.579735 10.692839 10.636797 40 H 5.934658 6.204090 7.555352 8.545919 8.357381 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965438 4.031946 45 H 3.457134 4.471222 5.688211 6.113001 5.416576 46 H 3.348275 3.695841 4.802796 5.519164 5.292187 47 H 4.008167 4.731924 5.658274 5.991893 5.437161 48 H 2.668165 3.178418 3.940009 4.283145 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950611 4.913432 0.000000 35 H 2.795593 7.125433 4.725419 3.519429 0.000000 36 H 7.804266 8.852303 8.521393 5.292208 5.201298 37 H 9.091293 8.502417 9.252781 5.688001 6.804472 38 H 11.009231 9.259699 10.901098 7.068904 8.938564 39 H 9.471152 7.452734 9.514717 5.040330 8.089235 40 H 7.146290 6.508872 7.576510 2.788308 5.628607 41 H 3.371775 5.127271 4.112873 3.184806 4.515875 42 H 3.388295 7.785669 4.639523 6.936893 6.027645 43 H 2.134419 7.874704 3.947428 6.557148 4.532979 44 H 2.797411 5.164553 2.698686 3.628767 2.582695 45 H 4.098318 4.601375 3.800508 2.523081 3.094030 46 H 4.289820 7.314881 6.172599 2.630109 3.062831 47 H 4.443122 8.542945 6.760336 3.901386 2.515376 48 H 3.113502 7.776566 5.645940 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305748 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869260 10.176435 7.457827 5.543126 42 H 11.070238 12.230511 13.939294 11.678464 9.571296 43 H 9.653206 11.093989 13.090592 11.585140 9.263813 44 H 5.957505 7.007621 8.972079 8.262041 6.071110 45 H 4.828181 5.471280 7.275465 6.600949 4.537727 46 H 5.804942 6.862513 8.440006 6.354697 4.010013 47 H 5.388617 6.970197 8.868786 7.527588 5.132632 48 H 6.710725 8.106138 9.919342 8.072239 5.681526 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962649 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524321 6.482471 6.128967 4.755612 4.375892 47 H 4.897002 6.912710 6.021868 4.917777 4.847730 48 H 3.518096 5.185993 4.624889 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118589906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000032 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3138 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000003242 -0.000001452 2 9 -0.000001037 -0.000001378 -0.000000284 3 9 0.000001223 0.000003283 0.000001054 4 8 0.000000488 0.000000922 0.000000317 5 7 -0.000002141 0.000000844 0.000001073 6 7 -0.000002282 0.000001561 0.000001241 7 7 -0.000003180 0.000002513 0.000001981 8 7 0.000000702 -0.000001013 -0.000000519 9 7 0.000001255 0.000001208 0.000000169 10 6 -0.000002815 0.000002291 0.000002048 11 6 -0.000002823 0.000001226 0.000001424 12 6 -0.000001421 -0.000000261 0.000000332 13 6 -0.000000060 0.000000096 0.000000034 14 6 0.000000661 -0.000001169 -0.000000734 15 6 0.000002037 -0.000000909 -0.000001017 16 6 0.000000324 -0.000001711 -0.000000845 17 6 0.000000138 -0.000002919 -0.000001301 18 6 0.000000490 -0.000001699 -0.000000998 19 6 0.000001053 0.000000737 -0.000000077 20 6 0.000000582 -0.000001058 -0.000000669 21 6 0.000000102 -0.000001671 -0.000000785 22 6 0.000000292 -0.000001096 -0.000000572 23 6 0.000000977 0.000000071 -0.000000205 24 6 0.000001370 0.000000740 -0.000000129 25 6 0.000001263 0.000000113 -0.000000326 26 6 0.000000055 0.000000499 0.000000128 27 6 0.000000568 0.000001685 0.000000585 28 6 0.000000732 0.000002078 0.000000728 29 6 0.000000189 0.000001426 0.000000530 30 6 -0.000000384 0.000000213 0.000000217 31 6 -0.000000383 -0.000000275 0.000000059 32 1 -0.000003029 0.000003201 0.000002335 33 1 -0.000002733 0.000000974 0.000001269 34 1 0.000000542 0.000000638 0.000000082 35 1 0.000000155 -0.000001876 -0.000000888 36 1 -0.000000048 -0.000003688 -0.000001588 37 1 -0.000000429 -0.000002590 -0.000001004 38 1 -0.000000111 -0.000001557 -0.000000643 39 1 0.000001929 0.000001643 0.000000132 40 1 0.000001618 0.000000584 -0.000000230 41 1 0.000000995 0.000002285 0.000000692 42 1 0.000000286 0.000001781 0.000000690 43 1 -0.000000777 -0.000000384 0.000000067 44 1 -0.000002011 -0.000000973 0.000000182 45 1 -0.000001644 -0.000000644 0.000000209 46 1 0.000002509 -0.000000170 -0.000000846 47 1 0.000002542 -0.000001722 -0.000001535 48 1 0.000002206 -0.000000602 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000025 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= -3.50D-11 DEPred=-2.07D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00284 0.00299 0.00361 0.00686 Eigenvalues --- 0.00808 0.00992 0.01317 0.01417 0.01650 Eigenvalues --- 0.01747 0.01818 0.01924 0.02093 0.02101 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02204 Eigenvalues --- 0.02209 0.02214 0.02228 0.02234 0.02244 Eigenvalues --- 0.02268 0.02272 0.02280 0.02294 0.02438 Eigenvalues --- 0.02490 0.02783 0.03117 0.03848 0.04548 Eigenvalues --- 0.04896 0.05101 0.05310 0.05462 0.05569 Eigenvalues --- 0.05666 0.05982 0.06677 0.06845 0.07444 Eigenvalues --- 0.07781 0.08451 0.08706 0.09509 0.12719 Eigenvalues --- 0.15115 0.15547 0.15934 0.15954 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16028 0.16033 0.16227 0.17192 0.17523 Eigenvalues --- 0.18924 0.19781 0.21707 0.22044 0.22056 Eigenvalues --- 0.22868 0.22967 0.23334 0.23653 0.24150 Eigenvalues --- 0.24620 0.24786 0.24891 0.24937 0.25009 Eigenvalues --- 0.25175 0.25523 0.25934 0.26360 0.27249 Eigenvalues --- 0.28297 0.29408 0.29776 0.30596 0.31467 Eigenvalues --- 0.33207 0.34239 0.34405 0.34586 0.34594 Eigenvalues --- 0.34704 0.34870 0.34976 0.35427 0.35442 Eigenvalues --- 0.35494 0.35515 0.35547 0.35589 0.35680 Eigenvalues --- 0.35721 0.35810 0.36113 0.36321 0.37711 Eigenvalues --- 0.39024 0.39428 0.40192 0.42413 0.42574 Eigenvalues --- 0.43160 0.43826 0.45838 0.46159 0.46594 Eigenvalues --- 0.46945 0.46977 0.47101 0.47471 0.47700 Eigenvalues --- 0.48058 0.49346 0.50408 0.51872 0.52493 Eigenvalues --- 0.53165 0.53667 0.54160 0.56404 0.60153 Eigenvalues --- 0.65010 0.68450 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.87925284D-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= 1.46892975D-03 Skip linear search -- no minimum in search direction. 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 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 -0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00000 -0.00000 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 -0.00000 0.00000 -0.00001 -0.00001 1.22659 D6 -0.89399 -0.00000 0.00000 -0.00001 -0.00001 -0.89400 D7 -2.99175 0.00000 0.00000 -0.00001 -0.00001 -2.99176 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.947440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.944547 6.662018 2 9 0 -2.015799 10.801297 2.890790 3 9 0 2.345727 9.537577 -0.061202 4 8 0 1.107302 8.410607 4.436682 5 7 0 1.135668 11.166814 5.059076 6 7 0 2.180030 10.896440 5.867467 7 7 0 2.709482 12.546071 4.417494 8 7 0 -0.482223 7.355793 6.490054 9 7 0 3.711471 4.228927 12.043233 10 6 0 3.096618 11.747702 5.447572 11 6 0 1.470263 12.146272 4.199455 12 6 0 -0.086461 10.391500 5.136540 13 6 0 -0.045269 9.172122 4.180289 14 6 0 -1.329643 8.305968 4.364288 15 6 0 -1.301550 7.077271 3.445344 16 6 0 -1.462146 7.859037 5.796973 17 6 0 -2.194869 7.254553 8.033975 18 6 0 -0.875722 7.013193 7.768930 19 6 0 2.937665 4.701900 11.323436 20 6 0 0.107753 6.425901 8.697053 21 6 0 -0.142621 6.375354 10.074512 22 6 0 0.779785 5.808004 10.939367 23 6 0 1.975780 5.288844 10.429610 24 6 0 2.242283 5.341815 9.057286 25 6 0 1.310331 5.908244 8.200330 26 6 0 0.058544 9.665424 2.742076 27 6 0 1.172712 9.356784 1.962731 28 6 0 1.261823 9.847926 0.669265 29 6 0 0.281015 10.645978 0.102864 30 6 0 -0.835391 10.960077 0.871452 31 6 0 -0.924253 10.467963 2.162716 32 1 0 4.075271 11.798938 5.903061 33 1 0 0.787093 12.529977 3.453977 34 1 0 0.981001 7.981500 5.302102 35 1 0 -2.195646 8.925364 4.117016 36 1 0 -2.751499 7.049334 8.936253 37 1 0 -1.056490 6.797124 10.478912 38 1 0 0.584935 5.771963 12.005128 39 1 0 3.171384 4.938514 8.670666 40 1 0 1.505971 5.946967 7.135030 41 1 0 1.964449 8.741292 2.369775 42 1 0 0.393636 11.009133 -0.911507 43 1 0 -1.635847 11.580382 0.485843 44 1 0 -0.933731 11.037837 4.901450 45 1 0 -0.172708 10.050758 6.169876 46 1 0 -0.412667 6.478401 3.654099 47 1 0 -2.188561 6.461741 3.609447 48 1 0 -1.281115 7.383880 2.397157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825001 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662384 4.225984 4.799450 0.000000 5 N 5.454599 3.842761 5.507804 2.825749 0.000000 6 N 5.983074 5.145351 6.084659 3.062231 1.348069 7 N 7.641371 5.263397 5.407594 4.435022 2.188806 8 N 2.555611 5.213258 7.461665 2.802777 4.380542 9 N 9.344182 12.639814 13.287753 9.062437 10.175829 10 C 7.256689 5.793930 5.982899 4.014410 2.081750 11 C 6.585876 3.959064 5.071974 3.760746 1.345452 12 C 4.073076 2.988925 5.801832 2.416363 1.449383 13 C 4.022423 2.863565 4.882691 1.405013 2.479048 14 C 2.842271 2.978031 5.883041 2.440264 3.839912 15 C 3.722907 3.832239 5.625976 2.926278 5.026781 16 C 1.734531 4.172448 7.185793 2.959170 4.270190 17 C 1.717148 6.250105 9.558301 5.018098 5.937027 18 C 2.539683 6.280586 8.835226 4.121774 5.351781 19 C 8.189205 11.526013 12.383221 8.033189 9.180660 20 C 3.984725 7.574051 9.560235 4.805092 6.063640 21 C 4.697106 8.643126 10.905239 6.122882 7.053134 22 C 6.072068 9.875619 11.720684 7.011828 7.963750 23 C 6.755770 10.156458 11.324563 6.812844 8.006181 24 C 6.293484 9.271617 10.038025 5.661771 7.151286 25 C 4.977498 7.949612 9.082787 4.524167 6.127850 26 C 5.240032 2.369646 3.620210 2.355026 2.963589 27 C 6.417397 3.621397 2.346265 2.649521 3.586773 28 C 7.575371 4.072701 1.343409 4.035243 4.585392 29 C 7.800306 3.615524 2.349150 4.945868 5.056258 30 C 6.866687 2.344419 3.607334 4.794237 4.632926 31 C 5.546928 1.353764 4.062536 3.678430 3.622233 32 H 8.060495 6.868057 6.608896 4.737077 3.123005 33 H 6.736612 3.340916 4.872400 4.247052 2.134493 34 H 4.172168 4.769328 5.748816 0.974185 3.198313 35 H 2.833387 2.248355 6.201322 3.358069 4.124225 36 H 2.453231 7.153048 10.636130 6.081903 6.862667 37 H 4.418209 8.633266 11.409609 6.617694 7.298929 38 H 6.771837 10.729826 12.762311 8.032228 8.812228 39 H 7.120624 9.730676 9.903465 5.851708 7.481941 40 H 4.918030 7.347173 8.086002 3.675533 5.629699 41 H 6.583258 4.511924 2.586328 2.261893 3.715155 42 H 8.832775 4.506222 2.588272 5.988721 6.018583 43 H 7.288768 2.556385 4.508353 5.760335 5.363469 44 H 4.097139 2.295556 6.134618 3.359191 2.079397 45 H 3.530558 3.835713 6.740341 2.707855 2.047267 46 H 4.207383 4.673339 5.547140 2.579953 5.133470 47 H 3.480931 4.402052 6.595014 3.917283 5.940508 48 H 4.618722 3.530181 4.882206 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473409 6.435952 0.000000 9 N 9.216352 11.328317 7.629034 0.000000 10 C 1.319505 1.359532 5.760533 10.020618 0.000000 11 C 2.201843 1.320244 5.657538 11.368035 2.088464 12 C 2.434378 3.602291 3.347260 10.005199 3.473905 13 C 3.282042 4.362162 2.970690 10.018691 4.255711 14 C 4.613881 5.856264 2.477870 10.049941 5.710588 15 C 5.707375 6.851367 3.165301 10.352156 6.720545 16 C 4.743020 6.424464 1.301486 8.885932 6.002177 17 C 6.090718 8.070425 2.308050 7.753285 7.407949 18 C 5.294600 7.395847 1.381209 6.860331 6.601800 19 C 8.289387 10.453474 6.488479 1.157837 9.175749 20 C 5.682130 7.908230 2.466498 5.386131 6.914767 21 C 6.598042 8.843873 3.731612 4.830843 7.795086 22 C 7.319634 9.573929 4.876956 3.508104 8.414722 23 C 7.231873 9.452576 5.082731 2.596118 8.233700 24 C 6.405676 8.581798 4.250849 3.508976 7.402386 25 C 5.575010 7.767125 2.869441 4.832544 6.698341 26 C 3.972929 4.258242 4.435557 11.375891 4.570064 27 C 4.316502 4.308025 5.219141 11.591235 4.643493 28 C 5.381801 4.839930 6.567648 12.920568 5.459656 29 C 6.074507 5.303191 7.225237 13.982810 6.140628 30 C 5.835835 5.258889 6.684630 13.812712 6.084564 31 C 4.852355 4.754639 5.348537 12.571401 5.347468 32 H 2.099455 2.151859 6.391937 9.753929 1.080675 33 H 3.230116 2.150396 6.131974 12.297753 3.149647 34 H 3.202215 4.960392 1.985892 8.184139 4.322184 35 H 5.108401 6.104105 3.321247 10.944198 6.143617 36 H 6.966897 8.969705 3.350733 7.705712 8.273211 37 H 6.967416 9.163719 4.068523 5.637038 8.189684 38 H 8.153250 10.391075 5.836384 3.486781 9.220605 39 H 6.658648 8.727987 4.893583 3.488469 7.533855 40 H 5.153480 7.237514 2.520655 5.648570 6.247095 41 H 4.113999 4.384584 4.988238 10.816160 4.448949 42 H 7.011304 6.010289 8.300429 14.993482 6.949063 43 H 6.632538 5.939050 7.431591 14.704114 6.858788 44 H 3.263233 3.972654 4.035465 10.906156 4.128664 45 H 2.518334 4.195766 2.731511 9.136569 3.753642 46 H 5.580335 6.866382 2.969393 9.614896 6.580057 47 H 6.621918 7.852569 3.465374 10.532075 7.697611 48 H 6.029980 6.830436 4.170231 11.310457 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338079 1.550161 0.000000 14 C 4.755478 2.547807 1.560030 0.000000 15 C 5.826354 3.914167 2.550840 1.534582 0.000000 16 C 5.434287 2.956697 2.519008 1.506616 2.483366 17 C 7.215653 4.762453 4.811314 3.914166 4.678138 18 C 6.677821 4.354925 4.269540 3.670000 4.344977 19 C 10.407836 8.932781 8.938978 8.923507 9.256223 20 C 7.403206 5.333005 5.288317 4.936964 5.476391 21 C 8.391733 6.365230 6.524818 6.143529 6.766215 22 C 9.277759 7.445241 7.594942 7.343105 7.880569 23 C 9.278722 7.635871 7.630105 7.537705 7.919553 24 C 8.396140 6.804015 6.609784 6.600689 6.860353 25 C 7.412528 5.606909 5.352690 5.237726 5.549634 26 C 3.204919 2.506326 1.524001 2.531156 3.007155 27 C 3.587857 3.567803 2.536758 3.624012 3.676451 28 C 4.217592 4.697860 3.806900 4.769331 4.685512 29 C 4.521863 5.053483 4.347885 5.121483 5.139295 30 C 4.218850 4.367511 3.843107 4.414575 4.681710 31 C 3.563528 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181406 6.616779 7.566024 33 H 1.081521 2.857831 3.534904 4.811599 5.839050 34 H 4.335958 2.641020 1.931133 2.514727 3.078184 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138753 5.719294 5.869336 4.950118 5.679191 37 H 8.627250 6.511639 6.807044 6.303956 7.043409 38 H 10.116529 8.304722 8.554902 8.274614 8.861859 39 H 8.650856 7.269020 6.959438 7.081235 7.203152 40 H 6.859319 5.126761 4.640955 4.613308 4.772163 41 H 3.896901 3.818954 2.739077 3.875388 3.820021 42 H 5.345478 6.098429 5.430804 6.173394 6.108629 43 H 4.874327 5.044107 4.688132 5.085064 5.398927 44 H 2.738724 1.091277 2.188683 2.812187 4.235755 45 H 3.312565 1.091479 2.178692 2.764586 4.187957 46 H 5.997299 4.197188 2.769113 2.164536 1.091942 47 H 6.785941 4.711035 3.502246 2.169954 1.092060 48 H 5.787809 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455081 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539751 4.939033 3.765012 2.455297 2.420997 25 C 4.155521 3.758544 2.487136 3.722536 1.400320 26 C 3.861079 6.236535 5.759899 10.323064 6.779283 27 C 4.887447 7.253963 6.587901 10.602160 7.421273 28 C 6.137513 8.538925 7.937886 11.949953 8.802698 29 C 6.574840 8.974090 8.561760 12.972705 9.575967 30 C 5.854060 8.178069 7.946994 12.753223 9.093310 31 C 4.505957 6.812646 6.585395 11.492636 7.752474 32 H 6.796843 8.031618 7.134224 9.002364 7.239967 33 H 5.689147 7.595958 7.198519 11.306287 8.075338 34 H 2.495769 4.251792 3.235781 7.130272 3.835119 35 H 2.120691 4.258424 4.328403 9.804133 5.703481 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735483 2.724586 4.588732 2.160623 38 H 6.862041 5.069067 4.649682 2.673028 3.405687 39 H 6.185238 5.879293 4.636430 2.673537 3.405708 40 H 3.775729 4.026673 2.685354 4.598117 2.150420 41 H 4.926014 7.182860 6.340644 9.870759 6.988762 42 H 7.640074 10.040860 9.639958 13.998110 10.649514 43 H 6.487425 8.717774 8.630200 13.626590 9.850521 44 H 3.344542 5.071136 4.942021 9.817011 6.063105 45 H 2.570088 3.922087 3.503998 8.052570 4.427738 46 H 2.756713 4.791865 4.175195 8.555665 5.070007 47 H 2.695438 4.495002 4.396470 9.427665 5.581942 48 H 3.437629 5.711864 5.399787 10.230815 6.521914 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039256 9.088204 9.051432 7.958906 6.743583 27 C 8.741854 9.660654 9.427676 8.221719 7.128745 28 C 10.123728 11.046643 10.796262 9.572107 8.499434 29 C 10.855941 11.877902 11.756393 10.590675 9.437933 30 C 10.305140 11.424340 11.464028 10.394461 9.156287 31 C 8.941863 10.082092 10.177180 9.156388 7.889055 32 H 8.037840 8.492108 8.202367 7.416430 6.900915 33 H 9.087091 10.060618 10.124546 9.229535 8.163884 34 H 5.159276 6.045108 5.876335 4.760271 3.578628 35 H 6.797736 8.069424 8.394874 7.546079 6.169955 36 H 2.925086 4.245389 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330689 9.134852 8.768150 7.507093 6.515321 42 H 11.935329 12.947744 12.800226 11.615198 10.482603 43 H 11.012021 12.183258 12.308769 11.288456 10.018304 44 H 7.008935 8.169684 8.489801 7.733221 6.498550 45 H 5.362432 6.454165 6.740709 6.028554 4.845882 46 H 6.426915 7.412591 7.281982 6.126582 4.895101 47 H 6.781622 7.935124 8.076636 7.110947 5.798691 48 H 7.826562 8.927488 8.917221 7.806515 6.524562 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538755 5.469476 6.254163 7.026235 7.080634 33 H 3.040271 3.527275 3.895303 3.877567 3.430229 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064977 36 H 7.287530 8.327890 9.606349 10.008034 9.165500 37 H 8.326409 9.167690 10.531436 11.147420 10.472934 38 H 10.061822 10.679240 12.065382 12.865158 12.364974 39 H 8.196440 8.277209 9.579727 10.692830 10.636785 40 H 5.934645 6.204079 7.555343 8.545910 8.357371 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457133 4.471221 5.688210 6.113001 5.416576 46 H 3.348274 3.695840 4.802795 5.519163 5.292186 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668164 3.178418 3.940008 4.283143 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384115 0.000000 33 H 2.974553 4.164679 0.000000 34 H 4.434888 4.950606 4.913431 0.000000 35 H 2.795593 7.125433 4.725419 3.519431 0.000000 36 H 7.804272 8.852332 8.521410 5.292215 5.201298 37 H 9.091296 8.502443 9.252790 5.688012 6.804469 38 H 11.009230 9.259703 10.901092 7.068910 8.938561 39 H 9.471138 7.452655 9.514673 5.040314 8.089234 40 H 7.146279 6.508810 7.576474 2.788287 5.628608 41 H 3.371775 5.127269 4.112882 3.184807 4.515875 42 H 3.388295 7.785664 4.639528 6.936893 6.027646 43 H 2.134419 7.874699 3.947428 6.557148 4.532980 44 H 2.797412 5.164552 2.698683 3.628762 2.582695 45 H 4.098318 4.601375 3.800507 2.523074 3.094030 46 H 4.289819 7.314884 6.172604 2.630119 3.062831 47 H 4.443120 8.542947 6.760339 3.901394 2.515376 48 H 3.113500 7.776566 5.645943 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305745 0.000000 38 H 4.709720 2.464663 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479668 0.000000 41 H 8.259632 8.869271 10.176444 7.457818 5.543114 42 H 11.070242 12.230516 13.939297 11.678456 9.571289 43 H 9.653212 11.093991 13.090589 11.585128 9.263804 44 H 5.957523 7.007625 8.972069 8.262003 6.071078 45 H 4.828204 5.471289 7.275457 6.600904 4.537685 46 H 5.804933 6.862519 8.440021 6.354732 4.010047 47 H 5.388602 6.970195 8.868796 7.527627 5.132670 48 H 6.710717 8.106140 9.919351 8.072266 5.681550 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524321 6.482469 6.128966 4.755612 4.375893 47 H 4.897003 6.912709 6.021866 4.917777 4.847732 48 H 3.518097 5.185992 4.624887 4.443373 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119892121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000020 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1328 710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3463. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1360 256. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000265 -0.000003195 -0.000001422 2 9 -0.000001053 -0.000001378 -0.000000264 3 9 0.000001215 0.000003294 0.000001091 4 8 0.000000530 0.000000912 0.000000372 5 7 -0.000002661 0.000000792 0.000000979 6 7 -0.000002097 0.000001628 0.000001697 7 7 -0.000003267 0.000002222 0.000002226 8 7 0.000000615 -0.000001168 -0.000000872 9 7 0.000001158 0.000001159 0.000000041 10 6 -0.000002703 0.000002591 0.000001614 11 6 -0.000002427 0.000001346 0.000001286 12 6 -0.000001367 -0.000000440 0.000000255 13 6 -0.000000219 0.000000011 0.000000178 14 6 0.000000751 -0.000001128 -0.000000627 15 6 0.000002009 -0.000000898 -0.000000992 16 6 0.000000262 -0.000001619 -0.000000884 17 6 0.000000005 -0.000002818 -0.000001195 18 6 0.000000426 -0.000001680 -0.000000881 19 6 0.000001355 0.000000650 0.000000239 20 6 0.000000594 -0.000001074 -0.000000553 21 6 0.000000114 -0.000001629 -0.000000781 22 6 0.000000129 -0.000000997 -0.000000566 23 6 0.000000863 0.000000099 -0.000000238 24 6 0.000001337 0.000000731 -0.000000346 25 6 0.000001327 0.000000068 -0.000000364 26 6 0.000000076 0.000000485 0.000000149 27 6 0.000000704 0.000001668 0.000000544 28 6 0.000000666 0.000002153 0.000000630 29 6 0.000000219 0.000001397 0.000000546 30 6 -0.000000348 0.000000157 0.000000208 31 6 -0.000000483 -0.000000193 -0.000000039 32 1 -0.000003132 0.000003181 0.000002373 33 1 -0.000002753 0.000000958 0.000001228 34 1 0.000000532 0.000000652 0.000000040 35 1 0.000000183 -0.000001884 -0.000000901 36 1 -0.000000014 -0.000003670 -0.000001580 37 1 -0.000000392 -0.000002549 -0.000001007 38 1 -0.000000082 -0.000001548 -0.000000616 39 1 0.000001949 0.000001577 0.000000140 40 1 0.000001610 0.000000570 -0.000000254 41 1 0.000001006 0.000002313 0.000000721 42 1 0.000000283 0.000001758 0.000000712 43 1 -0.000000803 -0.000000417 0.000000079 44 1 -0.000002029 -0.000000940 0.000000141 45 1 -0.000001669 -0.000000640 0.000000253 46 1 0.000002528 -0.000000166 -0.000000855 47 1 0.000002566 -0.000001722 -0.000001541 48 1 0.000002222 -0.000000621 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000112 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= 1.82D-11 DEPred=-3.95D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00274 0.00342 0.00436 0.00698 Eigenvalues --- 0.00827 0.01040 0.01310 0.01377 0.01644 Eigenvalues --- 0.01733 0.01821 0.01932 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02194 0.02200 0.02202 Eigenvalues --- 0.02212 0.02219 0.02228 0.02234 0.02242 Eigenvalues --- 0.02268 0.02273 0.02275 0.02306 0.02441 Eigenvalues --- 0.02491 0.02809 0.03114 0.03819 0.04543 Eigenvalues --- 0.04933 0.05195 0.05292 0.05457 0.05559 Eigenvalues --- 0.05664 0.05968 0.06691 0.06909 0.07250 Eigenvalues --- 0.07806 0.08459 0.08656 0.09489 0.12766 Eigenvalues --- 0.14793 0.15557 0.15922 0.15955 0.15987 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16010 Eigenvalues --- 0.16022 0.16034 0.16208 0.17309 0.17605 Eigenvalues --- 0.18906 0.19685 0.21753 0.21997 0.22070 Eigenvalues --- 0.22863 0.22948 0.23437 0.23649 0.24078 Eigenvalues --- 0.24613 0.24744 0.24922 0.24934 0.25030 Eigenvalues --- 0.25134 0.25449 0.25919 0.26357 0.27394 Eigenvalues --- 0.28224 0.29404 0.29732 0.30553 0.31260 Eigenvalues --- 0.33185 0.34224 0.34390 0.34572 0.34583 Eigenvalues --- 0.34701 0.34859 0.34951 0.35407 0.35443 Eigenvalues --- 0.35493 0.35515 0.35545 0.35587 0.35669 Eigenvalues --- 0.35701 0.35808 0.36103 0.36306 0.37506 Eigenvalues --- 0.38999 0.39467 0.40224 0.42420 0.42569 Eigenvalues --- 0.43137 0.43869 0.45838 0.46030 0.46569 Eigenvalues --- 0.46681 0.46946 0.47155 0.47418 0.47697 Eigenvalues --- 0.48041 0.49210 0.50409 0.51797 0.52452 Eigenvalues --- 0.53243 0.53666 0.54156 0.56409 0.60095 Eigenvalues --- 0.64971 0.68337 1.30570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.77977384D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53272138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.067393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963092 7.944685 6.662066 2 9 0 -2.015818 10.801251 2.890757 3 9 0 2.345762 9.537591 -0.061183 4 8 0 1.107321 8.410650 4.436706 5 7 0 1.135625 11.166863 5.059063 6 7 0 2.179981 10.896529 5.867475 7 7 0 2.709418 12.546144 4.417477 8 7 0 -0.482217 7.355772 6.490053 9 7 0 3.711427 4.228763 12.043189 10 6 0 3.096556 11.747805 5.447577 11 6 0 1.470211 12.146312 4.199428 12 6 0 -0.086488 10.391526 5.136528 13 6 0 -0.045264 9.172136 4.180292 14 6 0 -1.329621 8.305956 4.364290 15 6 0 -1.301486 7.077241 3.445373 16 6 0 -1.462127 7.859057 5.796984 17 6 0 -2.194828 7.254681 8.034022 18 6 0 -0.875703 7.013230 7.768948 19 6 0 2.937632 4.701771 11.323403 20 6 0 0.107759 6.425897 8.697059 21 6 0 -0.142587 6.375382 10.074524 22 6 0 0.779806 5.807993 10.939367 23 6 0 1.975761 5.288759 10.429590 24 6 0 2.242236 5.341695 9.057260 25 6 0 1.310297 5.908165 8.200317 26 6 0 0.058552 9.665422 2.742074 27 6 0 1.172733 9.356797 1.962743 28 6 0 1.261844 9.847924 0.669271 29 6 0 0.281022 10.645946 0.102852 30 6 0 -0.835397 10.960030 0.871426 31 6 0 -0.924258 10.467931 2.162695 32 1 0 4.075201 11.799072 5.903080 33 1 0 0.787043 12.529985 3.453931 34 1 0 0.981015 7.981530 5.302119 35 1 0 -2.195636 8.925326 4.116995 36 1 0 -2.751447 7.049521 8.936320 37 1 0 -1.056425 6.797207 10.478939 38 1 0 0.584977 5.771976 12.005133 39 1 0 3.171306 4.938337 8.670625 40 1 0 1.505915 5.946863 7.135012 41 1 0 1.964481 8.741328 2.369802 42 1 0 0.393644 11.009090 -0.911523 43 1 0 -1.635864 11.580312 0.485802 44 1 0 -0.933770 11.037842 4.901424 45 1 0 -0.172734 10.050794 6.169867 46 1 0 -0.412597 6.478391 3.654158 47 1 0 -2.188490 6.461699 3.609470 48 1 0 -1.281035 7.383830 2.397180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824942 0.000000 3 F 8.713401 5.416102 0.000000 4 O 4.662361 4.225983 4.799452 0.000000 5 N 5.454496 3.842762 5.507801 2.825746 0.000000 6 N 5.982972 5.145354 6.084667 3.062237 1.348069 7 N 7.641267 5.263401 5.407590 4.435019 2.188806 8 N 2.555611 5.213271 7.461668 2.802790 4.380589 9 N 9.344184 12.639856 13.287758 9.062457 10.175952 10 C 7.256585 5.793933 5.982907 4.014414 2.081750 11 C 6.585775 3.959067 5.071964 3.760740 1.345452 12 C 4.072977 2.988926 5.801831 2.416361 1.449383 13 C 4.022382 2.863564 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883041 2.440265 3.839914 15 C 3.722970 3.832247 5.625982 2.926272 5.026780 16 C 1.734529 4.172438 7.185793 2.959168 4.270179 17 C 1.717148 6.250070 9.558293 5.018080 5.936957 18 C 2.539683 6.280582 8.835224 4.121772 5.351783 19 C 8.189206 11.526051 12.383225 8.033207 9.180773 20 C 3.984726 7.574064 9.560235 4.805098 6.063685 21 C 4.697108 8.643137 10.905228 6.122873 7.053153 22 C 6.072070 9.875640 11.720675 7.011825 7.963798 23 C 6.755771 10.156490 11.324566 6.812859 8.006279 24 C 6.293484 9.271652 10.038041 5.661805 7.151416 25 C 4.977498 7.949639 9.082802 4.524201 6.127960 26 C 5.240000 2.369646 3.620210 2.355026 2.963587 27 C 6.417378 3.621397 2.346265 2.649522 3.586770 28 C 7.575354 4.072702 1.343409 4.035245 4.585390 29 C 7.800281 3.615523 2.349150 4.945868 5.056257 30 C 6.866651 2.344419 3.607334 4.794238 4.632927 31 C 5.546886 1.353764 4.062536 3.678430 3.622233 32 H 8.060392 6.868061 6.608910 4.737084 3.123005 33 H 6.736514 3.340917 4.872376 4.247040 2.134493 34 H 4.172144 4.769329 5.748814 0.974185 3.198332 35 H 2.833379 2.248352 6.201316 3.358069 4.124231 36 H 2.453231 7.153003 10.636121 6.081881 6.862576 37 H 4.418212 8.633268 11.409590 6.617671 7.298906 38 H 6.771840 10.729846 12.762296 8.032218 8.812259 39 H 7.120623 9.730719 9.903491 5.851757 7.482107 40 H 4.918027 7.347203 8.086031 3.675592 5.629838 41 H 6.583247 4.511924 2.586328 2.261894 3.715151 42 H 8.832752 4.506222 2.588272 5.988721 6.018582 43 H 7.288728 2.556386 4.508353 5.760335 5.363470 44 H 4.097026 2.295559 6.134619 3.359190 2.079398 45 H 3.530446 3.835715 6.740340 2.707852 2.047266 46 H 4.207440 4.673351 5.547162 2.579952 5.133471 47 H 3.481035 4.402053 6.595016 3.917282 5.940508 48 H 4.618780 3.530196 4.882201 3.304280 5.218928 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473462 6.435997 0.000000 9 N 9.216501 11.328474 7.629033 0.000000 10 C 1.319504 1.359532 5.760583 10.020786 0.000000 11 C 2.201843 1.320244 5.657580 11.368167 2.088464 12 C 2.434378 3.602292 3.347303 10.005288 3.473905 13 C 3.282047 4.362162 2.970708 10.018724 4.255715 14 C 4.613886 5.856266 2.477865 10.049934 5.710593 15 C 5.707377 6.851367 3.165258 10.352080 6.720547 16 C 4.743012 6.424454 1.301486 8.885932 6.002169 17 C 6.090644 8.070353 2.308050 7.753287 7.407874 18 C 5.294603 7.395849 1.381209 6.860332 6.601802 19 C 8.289525 10.453616 6.488479 1.157837 9.175902 20 C 5.682183 7.908278 2.466498 5.386131 6.914820 21 C 6.598057 8.843891 3.731614 4.830843 7.795101 22 C 7.319685 9.573982 4.876957 3.508104 8.414776 23 C 7.231991 9.452693 5.082730 2.596118 8.233827 24 C 6.405840 8.581954 4.250847 3.508976 7.402561 25 C 5.575149 7.767250 2.869438 4.832544 6.698484 26 C 3.972935 4.258242 4.435568 11.375918 4.570069 27 C 4.316510 4.308022 5.219148 11.591251 4.643499 28 C 5.381809 4.839928 6.567653 12.920582 5.459663 29 C 6.074514 5.303192 7.225242 13.982832 6.140636 30 C 5.835841 5.258892 6.684638 13.812743 6.084571 31 C 4.852359 4.754641 5.348548 12.571434 5.347473 32 H 2.099454 2.151859 6.391988 9.754119 1.080675 33 H 3.230116 2.150397 6.132010 12.297872 3.149647 34 H 3.202244 4.960410 1.985902 8.184158 4.322209 35 H 5.108409 6.104110 3.321252 10.944207 6.143625 36 H 6.966797 8.969607 3.350733 7.705716 8.273109 37 H 6.967379 9.163687 4.068528 5.637038 8.189644 38 H 8.153277 10.391108 5.836387 3.486782 9.220634 39 H 6.658862 8.728192 4.893579 3.488469 7.534088 40 H 5.153660 7.237674 2.520647 5.648571 6.247279 41 H 4.114006 4.384578 4.988243 10.816168 4.448954 42 H 7.011311 6.010290 8.300434 14.993502 6.949071 43 H 6.632544 5.939055 7.431600 14.704149 6.858795 44 H 3.263230 3.972656 4.035503 10.906247 4.128663 45 H 2.518329 4.195765 2.731564 9.136666 3.753639 46 H 5.580338 6.866386 2.969334 9.614793 6.580062 47 H 6.621921 7.852569 3.465328 10.531982 7.697614 48 H 6.029978 6.830431 4.170193 11.310376 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526014 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755478 2.547809 1.560031 0.000000 15 C 5.826352 3.914167 2.550840 1.534582 0.000000 16 C 5.434276 2.956685 2.519003 1.506615 2.483368 17 C 7.215586 4.762390 4.811288 3.914166 4.678167 18 C 6.677823 4.354926 4.269539 3.669997 4.344961 19 C 10.407956 8.932863 8.939009 8.923501 9.256151 20 C 7.403250 5.333041 5.288330 4.936960 5.476351 21 C 8.391752 6.365247 6.524820 6.143528 6.766188 22 C 9.277809 7.445280 7.594952 7.343102 7.880527 23 C 9.278823 7.635942 7.630131 7.537699 7.919489 24 C 8.396271 6.804108 6.609823 6.600680 6.860274 25 C 7.412636 5.606990 5.352724 5.237717 5.549562 26 C 3.204914 2.506326 1.524001 2.531157 3.007160 27 C 3.587847 3.567802 2.536758 3.624013 3.676456 28 C 4.217583 4.697859 3.806899 4.769331 4.685518 29 C 4.521858 5.053483 4.347884 5.121482 5.139303 30 C 4.218849 4.367511 3.843106 4.414574 4.681719 31 C 3.563527 3.090530 2.553901 3.112149 3.644769 32 H 3.131929 4.459647 5.181411 6.616784 7.566027 33 H 1.081521 2.857831 3.534895 4.811595 5.839045 34 H 4.335972 2.641034 1.931136 2.514719 3.078157 35 H 4.880571 2.763637 2.165415 1.093049 2.160092 36 H 8.138662 5.719215 5.869304 4.950118 5.679230 37 H 8.627229 6.511625 6.807032 6.303958 7.043403 38 H 10.116562 8.304748 8.554907 8.274613 8.861825 39 H 8.651026 7.269136 6.959488 7.081224 7.203057 40 H 6.859453 5.126862 4.641004 4.613295 4.772074 41 H 3.896890 3.818953 2.739077 3.875389 3.820023 42 H 5.345474 6.098429 5.430803 6.173393 6.108637 43 H 4.874328 5.044108 4.688131 5.085062 5.398936 44 H 2.738728 1.091277 2.188683 2.812190 4.235760 45 H 3.312566 1.091479 2.178692 2.764589 4.187955 46 H 5.997300 4.197188 2.769118 2.164536 1.091941 47 H 6.785939 4.711035 3.502246 2.169953 1.092060 48 H 5.787805 4.239953 2.811522 2.173062 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430320 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024650 2.501997 3.721347 1.400941 22 C 5.973042 4.402543 3.774237 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420998 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861074 6.236514 5.759897 10.323088 6.779291 27 C 4.887445 7.253950 6.587899 10.602174 7.421277 28 C 6.137512 8.538913 7.937884 11.949966 8.802701 29 C 6.574836 8.974072 8.561756 12.972724 9.575971 30 C 5.854054 8.178046 7.946991 12.753250 9.093318 31 C 4.505950 6.812620 6.585392 11.492666 7.752484 32 H 6.796836 8.031542 7.134227 9.002535 7.240022 33 H 5.689133 7.595895 7.198519 11.306395 8.075376 34 H 2.495763 4.251774 3.235777 7.130290 3.835125 35 H 2.120691 4.258422 4.328406 9.804141 5.703487 36 H 3.489000 1.079841 2.209635 6.601190 2.936190 37 H 4.817968 2.735482 2.724587 4.588732 2.160623 38 H 6.862044 5.069068 4.649683 2.673028 3.405687 39 H 6.185234 5.879295 4.636430 2.673537 3.405709 40 H 3.775722 4.026674 2.685352 4.598118 2.150419 41 H 4.926015 7.182852 6.340643 9.870766 6.988764 42 H 7.640070 10.040844 9.639954 13.998127 10.649518 43 H 6.487417 8.717749 8.630197 13.626621 9.850530 44 H 3.344528 5.071069 4.942021 9.817096 6.063140 45 H 2.570076 3.922013 3.504001 8.052662 4.427782 46 H 2.756711 4.791887 4.175167 8.555568 5.069948 47 H 2.695446 4.495055 4.396460 9.427579 5.581900 48 H 3.437630 5.711889 5.399771 10.230740 6.521875 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039256 9.088211 9.051452 7.958936 6.743609 27 C 8.741848 9.660652 9.427688 8.221743 7.128767 28 C 10.123722 11.046641 10.796272 9.572127 8.499453 29 C 10.855939 11.877906 11.756408 10.590697 9.437951 30 C 10.305144 11.424351 11.464049 10.394488 9.156309 31 C 8.941868 10.082104 10.177204 9.156419 7.889080 32 H 8.037853 8.492164 8.202507 7.416625 6.901070 33 H 9.087112 10.060665 10.124635 9.229648 8.163974 34 H 5.159268 6.045107 5.876351 4.760304 3.578662 35 H 6.797748 8.069435 8.394882 7.546081 6.169956 36 H 2.925085 4.245390 5.260859 5.279030 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330677 9.134844 8.768156 7.507114 6.515342 42 H 11.935327 12.947746 12.800240 11.615218 10.482620 43 H 11.012028 12.183274 12.308794 11.288485 10.018326 44 H 7.008956 8.169726 8.489874 7.733310 6.498625 45 H 5.362454 6.454210 6.740790 6.028659 4.845976 46 H 6.426867 7.412525 7.281893 6.126478 4.895006 47 H 6.781600 7.935081 8.076560 7.110848 5.798602 48 H 7.826534 8.927446 8.917155 7.806434 6.524491 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382450 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469487 6.254175 7.026247 7.080643 33 H 3.040257 3.527254 3.895281 3.877550 3.430219 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742172 4.021552 4.969119 5.020728 4.064970 36 H 7.287504 8.327874 9.606334 10.008012 9.165470 37 H 8.326398 9.167674 10.531420 11.147410 10.472929 38 H 10.061824 10.679232 12.065374 12.865157 12.364982 39 H 8.196481 8.277244 9.579758 10.692862 10.636821 40 H 5.934682 6.204114 7.555372 8.545936 8.357398 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907237 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744273 3.987370 4.914036 4.965441 4.031950 45 H 3.457133 4.471220 5.688209 6.113001 5.416577 46 H 3.348290 3.695859 4.802817 5.519185 5.292206 47 H 4.008168 4.731926 5.658276 5.991893 5.437161 48 H 2.668165 3.178413 3.940008 4.283149 3.913531 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974544 4.164679 0.000000 34 H 4.434888 4.950633 4.913437 0.000000 35 H 2.795589 7.125441 4.725420 3.519429 0.000000 36 H 7.804238 8.852225 8.521326 5.292195 5.201295 37 H 9.091292 8.502395 9.252776 5.687991 6.804486 38 H 11.009240 9.259730 10.901127 7.068902 8.938576 39 H 9.471178 7.452920 9.514817 5.040361 8.089234 40 H 7.146309 6.509011 7.576584 2.788349 5.628601 41 H 3.371775 5.127279 4.112860 3.184805 4.515873 42 H 3.388295 7.785676 4.639513 6.936892 6.027639 43 H 2.134419 7.874708 3.947423 6.557148 4.532974 44 H 2.797414 5.164550 2.698690 3.628774 2.582704 45 H 4.098319 4.601370 3.800509 2.523089 3.094042 46 H 4.289835 7.314890 6.172602 2.630086 3.062832 47 H 4.443122 8.542951 6.760332 3.901372 2.515371 48 H 3.113511 7.776564 5.645935 3.729984 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709719 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752440 4.297733 4.959514 2.479669 0.000000 41 H 8.259621 8.869249 10.176428 7.457852 5.543154 42 H 11.070221 12.230506 13.939296 11.678485 9.571312 43 H 9.653178 11.093991 13.090603 11.585165 9.263828 44 H 5.957435 7.007617 8.972102 8.262112 6.071165 45 H 4.828111 5.471274 7.275489 6.601032 4.537799 46 H 5.804967 6.862492 8.439962 6.354610 4.009932 47 H 5.388672 6.970204 8.868765 7.527505 5.132556 48 H 6.710754 8.106133 9.919315 8.072167 5.681462 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956992 2.529371 0.000000 44 H 4.481401 5.962652 4.503880 0.000000 45 H 4.552240 7.168347 6.065375 1.778310 0.000000 46 H 3.524337 6.482492 6.128985 4.755617 4.375887 47 H 4.897004 6.912710 6.021868 4.917780 4.847732 48 H 3.518085 5.185998 4.624903 4.443381 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360638 0.0722584 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115481298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000089 0.000035 -0.000030 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000108 -0.000003337 -0.000001427 2 9 -0.000001003 -0.000001302 -0.000000264 3 9 0.000001345 0.000003244 0.000000980 4 8 0.000000684 0.000000844 0.000000349 5 7 -0.000002684 0.000001142 0.000001053 6 7 -0.000002001 0.000001553 0.000001643 7 7 -0.000003167 0.000002354 0.000002348 8 7 0.000000628 -0.000000817 -0.000000683 9 7 0.000001144 0.000001242 0.000000058 10 6 -0.000002568 0.000002471 0.000001572 11 6 -0.000002981 0.000000902 0.000001288 12 6 -0.000001220 -0.000000472 0.000000136 13 6 -0.000000552 -0.000000104 0.000000215 14 6 0.000001190 -0.000000704 -0.000000602 15 6 0.000001762 -0.000000919 -0.000000953 16 6 0.000000511 -0.000001994 -0.000000738 17 6 0.000000017 -0.000003066 -0.000001216 18 6 0.000000388 -0.000001596 -0.000000928 19 6 0.000001192 0.000000698 0.000000015 20 6 0.000000517 -0.000001064 -0.000000589 21 6 0.000000117 -0.000001635 -0.000000756 22 6 0.000000216 -0.000001112 -0.000000653 23 6 0.000000949 0.000000064 -0.000000084 24 6 0.000001248 0.000000866 -0.000000293 25 6 0.000001411 -0.000000025 -0.000000367 26 6 0.000000173 0.000000501 -0.000000031 27 6 0.000000725 0.000001557 0.000000655 28 6 0.000000355 0.000002239 0.000000727 29 6 0.000000444 0.000001415 0.000000397 30 6 -0.000000345 0.000000150 0.000000376 31 6 -0.000000530 -0.000000200 -0.000000175 32 1 -0.000003046 0.000003165 0.000002392 33 1 -0.000002684 0.000001093 0.000001244 34 1 0.000000447 0.000000610 -0.000000003 35 1 0.000000186 -0.000001787 -0.000000882 36 1 -0.000000046 -0.000003682 -0.000001545 37 1 -0.000000459 -0.000002567 -0.000000990 38 1 -0.000000138 -0.000001557 -0.000000621 39 1 0.000001980 0.000001641 0.000000118 40 1 0.000001669 0.000000613 -0.000000271 41 1 0.000000940 0.000002327 0.000000678 42 1 0.000000261 0.000001767 0.000000730 43 1 -0.000000825 -0.000000389 0.000000091 44 1 -0.000002091 -0.000000964 0.000000131 45 1 -0.000001687 -0.000000635 0.000000241 46 1 0.000002608 -0.000000130 -0.000000817 47 1 0.000002592 -0.000001738 -0.000001543 48 1 0.000002219 -0.000000665 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000089 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= 2.05D-11 DEPred=-9.07D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00250 0.00288 0.00364 0.00691 Eigenvalues --- 0.00837 0.01001 0.01317 0.01419 0.01649 Eigenvalues --- 0.01729 0.01819 0.01926 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02193 0.02200 0.02205 Eigenvalues --- 0.02211 0.02214 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02279 0.02299 0.02443 Eigenvalues --- 0.02490 0.02783 0.03127 0.03867 0.04544 Eigenvalues --- 0.04903 0.05122 0.05328 0.05457 0.05563 Eigenvalues --- 0.05666 0.05992 0.06680 0.06843 0.07330 Eigenvalues --- 0.07825 0.08441 0.08688 0.09484 0.12750 Eigenvalues --- 0.14895 0.15504 0.15946 0.15955 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16011 Eigenvalues --- 0.16027 0.16035 0.16247 0.17245 0.17579 Eigenvalues --- 0.18921 0.19913 0.21684 0.21998 0.22042 Eigenvalues --- 0.22798 0.22959 0.23350 0.23666 0.24136 Eigenvalues --- 0.24630 0.24753 0.24891 0.24924 0.25010 Eigenvalues --- 0.25142 0.25513 0.25935 0.26453 0.27011 Eigenvalues --- 0.28481 0.29398 0.29763 0.30575 0.31401 Eigenvalues --- 0.33227 0.34233 0.34363 0.34568 0.34589 Eigenvalues --- 0.34708 0.34866 0.35001 0.35440 0.35441 Eigenvalues --- 0.35496 0.35510 0.35547 0.35590 0.35682 Eigenvalues --- 0.35717 0.35812 0.36113 0.36306 0.37631 Eigenvalues --- 0.38925 0.39361 0.40231 0.42416 0.42570 Eigenvalues --- 0.43090 0.43808 0.45836 0.46131 0.46550 Eigenvalues --- 0.46947 0.47110 0.47133 0.47491 0.47708 Eigenvalues --- 0.48053 0.49284 0.50382 0.51981 0.52566 Eigenvalues --- 0.53121 0.53656 0.54175 0.56393 0.60098 Eigenvalues --- 0.65021 0.68352 1.30746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.09362841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68430 0.31570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 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0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 0.00000 -0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.616495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.944642 6.662054 2 9 0 -2.015813 10.801264 2.890760 3 9 0 2.345756 9.537580 -0.061184 4 8 0 1.107315 8.410645 4.436706 5 7 0 1.135632 11.166858 5.059069 6 7 0 2.179988 10.896514 5.867479 7 7 0 2.709437 12.546122 4.417479 8 7 0 -0.482218 7.355783 6.490057 9 7 0 3.711441 4.228798 12.043194 10 6 0 3.096570 11.747780 5.447578 11 6 0 1.470226 12.146301 4.199431 12 6 0 -0.086485 10.391526 5.136530 13 6 0 -0.045266 9.172137 4.180293 14 6 0 -1.329627 8.305965 4.364293 15 6 0 -1.301505 7.077255 3.445369 16 6 0 -1.462133 7.859055 5.796984 17 6 0 -2.194840 7.254639 8.034010 18 6 0 -0.875708 7.013220 7.768944 19 6 0 2.937643 4.701800 11.323408 20 6 0 0.107759 6.425898 8.697057 21 6 0 -0.142593 6.375376 10.074521 22 6 0 0.779803 5.807995 10.939366 23 6 0 1.975768 5.288778 10.429593 24 6 0 2.242248 5.341724 9.057264 25 6 0 1.310306 5.908184 8.200319 26 6 0 0.058550 9.665423 2.742075 27 6 0 1.172729 9.356792 1.962742 28 6 0 1.261841 9.847919 0.669271 29 6 0 0.281024 10.645947 0.102853 30 6 0 -0.835393 10.960037 0.871429 31 6 0 -0.924256 10.467938 2.162697 32 1 0 4.075216 11.799039 5.903080 33 1 0 0.787062 12.529982 3.453936 34 1 0 0.981008 7.981528 5.302120 35 1 0 -2.195639 8.925343 4.117005 36 1 0 -2.751462 7.049456 8.936300 37 1 0 -1.056438 6.797188 10.478933 38 1 0 0.584970 5.771971 12.005131 39 1 0 3.171325 4.938380 8.670632 40 1 0 1.505928 5.946890 7.135015 41 1 0 1.964474 8.741319 2.369800 42 1 0 0.393647 11.009091 -0.911522 43 1 0 -1.635857 11.580323 0.485806 44 1 0 -0.933763 11.037847 4.901424 45 1 0 -0.172736 10.050795 6.169869 46 1 0 -0.412614 6.478402 3.654142 47 1 0 -2.188508 6.461713 3.609472 48 1 0 -1.281064 7.383847 2.397177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824968 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662367 4.225984 4.799452 0.000000 5 N 5.454530 3.842763 5.507807 2.825747 0.000000 6 N 5.983003 5.145355 6.084672 3.062236 1.348069 7 N 7.641302 5.263401 5.407588 4.435013 2.188806 8 N 2.555611 5.213270 7.461664 2.802784 4.380577 9 N 9.344182 12.639849 13.287748 9.062449 10.175926 10 C 7.256617 5.793934 5.982907 4.014408 2.081751 11 C 6.585811 3.959068 5.071964 3.760736 1.345452 12 C 4.073012 2.988925 5.801832 2.416362 1.449382 13 C 4.022397 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440265 3.839912 15 C 3.722949 3.832241 5.625978 2.926276 5.026780 16 C 1.734530 4.172444 7.185792 2.959168 4.270183 17 C 1.717148 6.250089 9.558295 5.018085 5.936983 18 C 2.539682 6.280589 8.835222 4.121770 5.351786 19 C 8.189205 11.526045 12.383216 8.033199 9.180749 20 C 3.984725 7.574065 9.560230 4.805094 6.063677 21 C 4.697108 8.643139 10.905226 6.122871 7.053150 22 C 6.072070 9.875640 11.720671 7.011822 7.963788 23 C 6.755770 10.156486 11.324558 6.812852 8.006258 24 C 6.293483 9.271646 10.038029 5.661793 7.151387 25 C 4.977497 7.949635 9.082792 4.524190 6.127936 26 C 5.240013 2.369647 3.620210 2.355026 2.963591 27 C 6.417386 3.621397 2.346265 2.649522 3.586775 28 C 7.575361 4.072701 1.343409 4.035245 4.585396 29 C 7.800292 3.615524 2.349150 4.945869 5.056262 30 C 6.866667 2.344419 3.607334 4.794238 4.632931 31 C 5.546904 1.353764 4.062536 3.678430 3.622236 32 H 8.060422 6.868061 6.608909 4.737078 3.123005 33 H 6.736553 3.340920 4.872378 4.247039 2.134494 34 H 4.172148 4.769329 5.748815 0.974185 3.198329 35 H 2.833383 2.248353 6.201320 3.358069 4.124226 36 H 2.453231 7.153027 10.636124 6.081887 6.862610 37 H 4.418212 8.633273 11.409591 6.617672 7.298912 38 H 6.771839 10.729846 12.762294 8.032216 8.812253 39 H 7.120621 9.730711 9.903476 5.851743 7.482070 40 H 4.918026 7.347197 8.086016 3.675575 5.629808 41 H 6.583251 4.511924 2.586329 2.261894 3.715156 42 H 8.832763 4.506222 2.588271 5.988722 6.018587 43 H 7.288746 2.556385 4.508353 5.760336 5.363473 44 H 4.097069 2.295555 6.134618 3.359190 2.079397 45 H 3.530481 3.835712 6.740343 2.707855 2.047267 46 H 4.207422 4.673342 5.547146 2.579952 5.133468 47 H 3.480997 4.402053 6.595015 3.917282 5.940507 48 H 4.618759 3.530186 4.882205 3.304292 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473446 6.435981 0.000000 9 N 9.216466 11.328435 7.629033 0.000000 10 C 1.319505 1.359532 5.760566 10.020744 0.000000 11 C 2.201843 1.320244 5.657567 11.368136 2.088464 12 C 2.434378 3.602291 3.347294 10.005272 3.473904 13 C 3.282046 4.362158 2.970703 10.018715 4.255711 14 C 4.613882 5.856262 2.477866 10.049935 5.710588 15 C 5.707377 6.851362 3.165270 10.352098 6.720544 16 C 4.743013 6.424456 1.301486 8.885931 6.002170 17 C 6.090668 8.070380 2.308050 7.753285 7.407899 18 C 5.294603 7.395850 1.381209 6.860331 6.601802 19 C 8.289493 10.453580 6.488479 1.157837 9.175863 20 C 5.682170 7.908266 2.466498 5.386131 6.914805 21 C 6.598052 8.843886 3.731612 4.830843 7.795095 22 C 7.319672 9.573968 4.876956 3.508105 8.414761 23 C 7.231963 9.452662 5.082730 2.596118 8.233794 24 C 6.405802 8.581913 4.250847 3.508976 7.402516 25 C 5.575117 7.767217 2.869439 4.832544 6.698447 26 C 3.972937 4.258239 4.435564 11.375909 4.570068 27 C 4.316513 4.308019 5.219143 11.591242 4.643498 28 C 5.381813 4.839927 6.567650 12.920572 5.459663 29 C 6.074518 5.303193 7.225240 13.982823 6.140637 30 C 5.835844 5.258893 6.684636 13.812734 6.084572 31 C 4.852362 4.754641 5.348546 12.571427 5.347474 32 H 2.099454 2.151859 6.391969 9.754070 1.080675 33 H 3.230116 2.150396 6.132001 12.297846 3.149647 34 H 3.202238 4.960401 1.985895 8.184151 4.322200 35 H 5.108403 6.104105 3.321250 10.944204 6.143618 36 H 6.966830 8.969644 3.350734 7.705713 8.273144 37 H 6.967384 9.163694 4.068525 5.637039 8.189650 38 H 8.153269 10.391099 5.836385 3.486783 9.220625 39 H 6.658813 8.728138 4.893580 3.488468 7.534029 40 H 5.153619 7.237631 2.520650 5.648570 6.247232 41 H 4.114009 4.384574 4.988238 10.816159 4.448951 42 H 7.011315 6.010291 8.300431 14.993492 6.949073 43 H 6.632546 5.939057 7.431598 14.704140 6.858797 44 H 3.263232 3.972657 4.035498 10.906234 4.128664 45 H 2.518331 4.195766 2.731554 9.136653 3.753642 46 H 5.580337 6.866375 2.969352 9.614819 6.580055 47 H 6.621919 7.852565 3.465336 10.531998 7.697609 48 H 6.029983 6.830431 4.170204 11.310397 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956691 2.519005 1.506616 2.483366 17 C 7.215613 4.762417 4.811299 3.914167 4.678155 18 C 6.677826 4.354932 4.269540 3.669998 4.344963 19 C 10.407928 8.932849 8.939001 8.923501 9.256168 20 C 7.403241 5.333038 5.288327 4.936960 5.476360 21 C 8.391749 6.365247 6.524819 6.143528 6.766193 22 C 9.277798 7.445275 7.594950 7.343102 7.880537 23 C 9.278799 7.635931 7.630124 7.537699 7.919504 24 C 8.396239 6.804091 6.609813 6.600681 6.860292 25 C 7.412610 5.606976 5.352716 5.237718 5.549579 26 C 3.204914 2.506327 1.524001 2.531157 3.007156 27 C 3.587847 3.567804 2.536758 3.624013 3.676453 28 C 4.217584 4.697860 3.806900 4.769331 4.685514 29 C 4.521860 5.053484 4.347885 5.121483 5.139298 30 C 4.218851 4.367511 3.843107 4.414574 4.681712 31 C 3.563528 3.090530 2.553902 3.112149 3.644763 32 H 3.131930 4.459647 5.181407 6.616779 7.566024 33 H 1.081521 2.857832 3.534896 4.811595 5.839043 34 H 4.335965 2.641033 1.931135 2.514719 3.078165 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138699 5.719247 5.869316 4.950119 5.679214 37 H 8.627236 6.511632 6.807034 6.303956 7.043403 38 H 10.116556 8.304747 8.554905 8.274612 8.861832 39 H 8.650983 7.269114 6.959476 7.081226 7.203080 40 H 6.859419 5.126843 4.640992 4.613298 4.772095 41 H 3.896888 3.818954 2.739077 3.875389 3.820023 42 H 5.345476 6.098430 5.430804 6.173393 6.108631 43 H 4.874330 5.044108 4.688131 5.085062 5.398929 44 H 2.738728 1.091277 2.188682 2.812187 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997292 4.197186 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787805 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722536 1.400320 26 C 3.861077 6.236523 5.759899 10.323080 6.779289 27 C 4.887446 7.253954 6.587898 10.602166 7.421273 28 C 6.137512 8.538918 7.937883 11.949957 8.802697 29 C 6.574838 8.974081 8.561758 12.972716 9.575969 30 C 5.854058 8.178058 7.946994 12.753242 9.093317 31 C 4.505954 6.812634 6.585396 11.492659 7.752483 32 H 6.796835 8.031565 7.134224 9.002490 7.240005 33 H 5.689140 7.595924 7.198525 11.306371 8.075371 34 H 2.495762 4.251776 3.235775 7.130283 3.835120 35 H 2.120691 4.258424 4.328406 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735484 2.724587 4.588733 2.160623 38 H 6.862043 5.069068 4.649683 2.673029 3.405687 39 H 6.185235 5.879293 4.636430 2.673536 3.405708 40 H 3.775724 4.026672 2.685352 4.598118 2.150419 41 H 4.926014 7.182853 6.340640 9.870758 6.988758 42 H 7.640072 10.040852 9.639956 13.998119 10.649516 43 H 6.487421 8.717762 8.630201 13.626613 9.850530 44 H 3.344537 5.071102 4.942031 9.817084 6.063140 45 H 2.570080 3.922042 3.504008 8.052649 4.427780 46 H 2.756712 4.791880 4.175174 8.555593 5.069964 47 H 2.695440 4.495031 4.396455 9.427593 5.581904 48 H 3.437629 5.711879 5.399774 10.230760 6.521885 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039256 9.088209 9.051445 7.958927 6.743601 27 C 8.741846 9.660648 9.427680 8.221732 7.128757 28 C 10.123721 11.046638 10.796265 9.572116 8.499443 29 C 10.855939 11.877904 11.756402 10.590688 9.437943 30 C 10.305144 11.424350 11.464044 10.394480 9.156302 31 C 8.941869 10.082103 10.177199 9.156411 7.889074 32 H 8.037846 8.492146 8.202469 7.416573 6.901029 33 H 9.087112 10.060658 10.124616 9.229621 8.163954 34 H 5.159266 6.045104 5.876345 4.760294 3.578652 35 H 6.797745 8.069432 8.394879 7.546080 6.169955 36 H 2.925086 4.245390 5.260857 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330675 9.134840 8.768148 7.507101 6.515330 42 H 11.935326 12.947744 12.800233 11.615208 10.482612 43 H 11.012029 12.183272 12.308788 11.288477 10.018320 44 H 7.008960 8.169725 8.489865 7.733296 6.498615 45 H 5.362455 6.454207 6.740780 6.028644 4.845963 46 H 6.426880 7.412543 7.281916 6.126504 4.895030 47 H 6.781599 7.935085 8.076572 7.110866 5.798618 48 H 7.826541 8.927456 8.917172 7.806455 6.524510 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469485 6.254175 7.026247 7.080644 33 H 3.040259 3.527256 3.895284 3.877553 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969122 5.020732 4.064974 36 H 7.287515 8.327880 9.606340 10.008023 9.165485 37 H 8.326400 9.167675 10.531422 11.147412 10.472933 38 H 10.061823 10.679230 12.065373 12.865156 12.364982 39 H 8.196468 8.277230 9.579743 10.692849 10.636810 40 H 5.934670 6.204100 7.555359 8.545926 8.357389 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987368 4.914034 4.965439 4.031947 45 H 3.457134 4.471223 5.688211 6.113002 5.416577 46 H 3.348278 3.695845 4.802801 5.519169 5.292191 47 H 4.008168 4.731925 5.658275 5.991893 5.437161 48 H 2.668166 3.178418 3.940009 4.283146 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950623 4.913434 0.000000 35 H 2.795591 7.125434 4.725419 3.519427 0.000000 36 H 7.804255 8.852260 8.521364 5.292198 5.201298 37 H 9.091296 8.502401 9.252784 5.687991 6.804481 38 H 11.009239 9.259719 10.901123 7.068900 8.938572 39 H 9.471167 7.452852 9.514781 5.040349 8.089234 40 H 7.146301 6.508960 7.576558 2.788333 5.628603 41 H 3.371775 5.127275 4.112860 3.184805 4.515875 42 H 3.388295 7.785677 4.639516 6.936892 6.027643 43 H 2.134419 7.874710 3.947427 6.557148 4.532977 44 H 2.797412 5.164552 2.698690 3.628773 2.582696 45 H 4.098318 4.601373 3.800510 2.523089 3.094031 46 H 4.289822 7.314883 6.172595 2.630095 3.062831 47 H 4.443121 8.542946 6.760333 3.901375 2.515376 48 H 3.113504 7.776568 5.645935 3.729997 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305746 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869250 10.176426 7.457836 5.543137 42 H 11.070231 12.230509 13.939295 11.678472 9.571301 43 H 9.653195 11.093994 13.090602 11.585154 9.263820 44 H 5.957476 7.007628 8.972104 8.262093 6.071151 45 H 4.828147 5.471282 7.275488 6.601011 4.537781 46 H 5.804955 6.862500 8.439978 6.354641 4.009961 47 H 5.388642 6.970195 8.868766 7.527529 5.132578 48 H 6.710739 8.106134 9.919324 8.072194 5.681486 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524326 6.482475 6.128970 4.755612 4.375889 47 H 4.897004 6.912710 6.021867 4.917777 4.847729 48 H 3.518095 5.185994 4.624892 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114914480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000027 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2916 2800. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000019 -0.000003194 -0.000001397 2 9 -0.000001012 -0.000001384 -0.000000312 3 9 0.000001262 0.000003274 0.000001051 4 8 0.000000498 0.000000995 0.000000232 5 7 -0.000001980 0.000000773 0.000001048 6 7 -0.000002291 0.000001529 0.000001265 7 7 -0.000003098 0.000002458 0.000001946 8 7 0.000000669 -0.000001115 -0.000000601 9 7 0.000001224 0.000001206 0.000000143 10 6 -0.000002919 0.000002365 0.000002080 11 6 -0.000002816 0.000001347 0.000001423 12 6 -0.000001601 -0.000000254 0.000000356 13 6 -0.000000020 -0.000000005 0.000000011 14 6 0.000000577 -0.000001212 -0.000000737 15 6 0.000002071 -0.000000919 -0.000001054 16 6 0.000000457 -0.000001641 -0.000000903 17 6 0.000000186 -0.000002903 -0.000001369 18 6 0.000000375 -0.000001698 -0.000000795 19 6 0.000001269 0.000000603 0.000000118 20 6 0.000000616 -0.000001084 -0.000000664 21 6 0.000000092 -0.000001649 -0.000000815 22 6 0.000000142 -0.000001032 -0.000000506 23 6 0.000000851 0.000000160 -0.000000330 24 6 0.000001468 0.000000691 -0.000000245 25 6 0.000001181 0.000000151 -0.000000326 26 6 0.000000028 0.000000500 0.000000214 27 6 0.000000622 0.000001704 0.000000544 28 6 0.000000704 0.000002097 0.000000752 29 6 0.000000186 0.000001410 0.000000557 30 6 -0.000000384 0.000000216 0.000000190 31 6 -0.000000430 -0.000000217 0.000000056 32 1 -0.000003042 0.000003201 0.000002339 33 1 -0.000002766 0.000000926 0.000001250 34 1 0.000000530 0.000000596 0.000000115 35 1 0.000000160 -0.000001864 -0.000000856 36 1 -0.000000024 -0.000003625 -0.000001606 37 1 -0.000000400 -0.000002590 -0.000001007 38 1 -0.000000098 -0.000001557 -0.000000621 39 1 0.000001938 0.000001622 0.000000137 40 1 0.000001638 0.000000579 -0.000000228 41 1 0.000001012 0.000002274 0.000000686 42 1 0.000000269 0.000001779 0.000000686 43 1 -0.000000767 -0.000000403 0.000000055 44 1 -0.000002005 -0.000000988 0.000000205 45 1 -0.000001609 -0.000000634 0.000000206 46 1 0.000002503 -0.000000169 -0.000000833 47 1 0.000002533 -0.000001726 -0.000001535 48 1 0.000002183 -0.000000596 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001380 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 0.000000042 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -2.36D-11 DEPred=-2.62D-11 R= 9.04D-01 Trust test= 9.04D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00282 0.00350 0.00396 0.00692 Eigenvalues --- 0.00833 0.01016 0.01322 0.01360 0.01647 Eigenvalues --- 0.01717 0.01815 0.01926 0.02100 0.02109 Eigenvalues --- 0.02152 0.02161 0.02193 0.02199 0.02204 Eigenvalues --- 0.02211 0.02216 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02277 0.02304 0.02445 Eigenvalues --- 0.02491 0.02772 0.03115 0.03821 0.04544 Eigenvalues --- 0.04921 0.05153 0.05300 0.05471 0.05574 Eigenvalues --- 0.05665 0.05971 0.06688 0.06898 0.07278 Eigenvalues --- 0.07847 0.08469 0.08672 0.09493 0.12752 Eigenvalues --- 0.15199 0.15585 0.15938 0.15960 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16025 0.16035 0.16236 0.17302 0.17651 Eigenvalues --- 0.18986 0.19687 0.21814 0.22035 0.22098 Eigenvalues --- 0.22949 0.23014 0.23455 0.23649 0.24107 Eigenvalues --- 0.24623 0.24785 0.24918 0.24938 0.25007 Eigenvalues --- 0.25217 0.25489 0.25929 0.26409 0.27284 Eigenvalues --- 0.28446 0.29420 0.29778 0.30597 0.31521 Eigenvalues --- 0.33221 0.34203 0.34347 0.34570 0.34585 Eigenvalues --- 0.34695 0.34870 0.34973 0.35438 0.35451 Eigenvalues --- 0.35497 0.35517 0.35546 0.35588 0.35683 Eigenvalues --- 0.35725 0.35812 0.36114 0.36298 0.37649 Eigenvalues --- 0.38934 0.39378 0.40331 0.42572 0.42583 Eigenvalues --- 0.43200 0.43866 0.45839 0.46101 0.46611 Eigenvalues --- 0.46941 0.46991 0.47136 0.47467 0.47693 Eigenvalues --- 0.48051 0.49333 0.50361 0.51851 0.52483 Eigenvalues --- 0.53254 0.53666 0.54174 0.56423 0.60116 Eigenvalues --- 0.65009 0.68423 1.30711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.62931983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64214 0.35786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94487 0.00000 -0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 -0.00000 1.91301 A22 1.93149 0.00000 -0.00000 0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 -0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92758 -0.00000 -0.00000 0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 0.00000 1.91723 A34 1.92457 -0.00000 -0.00000 0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 0.00000 -0.00000 0.00000 -0.00000 2.15902 A42 1.92601 0.00000 0.00000 -0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -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 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.707846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963101 7.944659 6.662060 2 9 0 -2.015814 10.801260 2.890758 3 9 0 2.345759 9.537581 -0.061184 4 8 0 1.107317 8.410646 4.436706 5 7 0 1.135630 11.166860 5.059066 6 7 0 2.179987 10.896522 5.867475 7 7 0 2.709429 12.546132 4.417475 8 7 0 -0.482217 7.355780 6.490057 9 7 0 3.711435 4.228782 12.043192 10 6 0 3.096565 11.747791 5.447575 11 6 0 1.470220 12.146306 4.199428 12 6 0 -0.086485 10.391526 5.136529 13 6 0 -0.045265 9.172137 4.180293 14 6 0 -1.329625 8.305963 4.364293 15 6 0 -1.301500 7.077251 3.445372 16 6 0 -1.462131 7.859057 5.796985 17 6 0 -2.194836 7.254655 8.034015 18 6 0 -0.875706 7.013225 7.768947 19 6 0 2.937638 4.701787 11.323406 20 6 0 0.107759 6.425898 8.697059 21 6 0 -0.142594 6.375372 10.074522 22 6 0 0.779801 5.807987 10.939366 23 6 0 1.975765 5.288770 10.429592 24 6 0 2.242246 5.341719 9.057263 25 6 0 1.310306 5.908183 8.200319 26 6 0 0.058551 9.665422 2.742075 27 6 0 1.172731 9.356792 1.962742 28 6 0 1.261843 9.847919 0.669271 29 6 0 0.281024 10.645946 0.102852 30 6 0 -0.835393 10.960034 0.871427 31 6 0 -0.924256 10.467935 2.162696 32 1 0 4.075212 11.799054 5.903076 33 1 0 0.787053 12.529983 3.453932 34 1 0 0.981009 7.981527 5.302119 35 1 0 -2.195637 8.925340 4.117003 36 1 0 -2.751456 7.049481 8.936309 37 1 0 -1.056438 6.797184 10.478935 38 1 0 0.584967 5.771961 12.005130 39 1 0 3.171323 4.938374 8.670631 40 1 0 1.505929 5.946891 7.135016 41 1 0 1.964476 8.741320 2.369801 42 1 0 0.393647 11.009089 -0.911523 43 1 0 -1.635858 11.580319 0.485804 44 1 0 -0.933765 11.037845 4.901425 45 1 0 -0.172733 10.050794 6.169868 46 1 0 -0.412610 6.478399 3.654148 47 1 0 -2.188504 6.461709 3.609475 48 1 0 -1.281058 7.383841 2.397180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824960 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662365 4.225984 4.799452 0.000000 5 N 5.454518 3.842762 5.507805 2.825748 0.000000 6 N 5.982993 5.145354 6.084669 3.062238 1.348069 7 N 7.641290 5.263398 5.407589 4.435017 2.188806 8 N 2.555611 5.213271 7.461666 2.802786 4.380582 9 N 9.344183 12.639853 13.287752 9.062452 10.175938 10 C 7.256607 5.793932 5.982906 4.014412 2.081751 11 C 6.585797 3.959065 5.071965 3.760739 1.345452 12 C 4.072999 2.988926 5.801832 2.416362 1.449382 13 C 4.022392 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883042 2.440265 3.839912 15 C 3.722955 3.832243 5.625981 2.926276 5.026780 16 C 1.734530 4.172443 7.185793 2.959168 4.270182 17 C 1.717148 6.250084 9.558295 5.018084 5.936975 18 C 2.539682 6.280588 8.835223 4.121771 5.351787 19 C 8.189205 11.526049 12.383219 8.033202 9.180760 20 C 3.984725 7.574066 9.560232 4.805096 6.063682 21 C 4.697107 8.643142 10.905229 6.122874 7.053157 22 C 6.072069 9.875643 11.720674 7.011825 7.963798 23 C 6.755771 10.156488 11.324561 6.812855 8.006268 24 C 6.293483 9.271647 10.038031 5.661795 7.151395 25 C 4.977497 7.949636 9.082793 4.524191 6.127942 26 C 5.240009 2.369647 3.620210 2.355027 2.963590 27 C 6.417384 3.621397 2.346265 2.649522 3.586774 28 C 7.575359 4.072701 1.343409 4.035245 4.585394 29 C 7.800289 3.615524 2.349150 4.945869 5.056260 30 C 6.866663 2.344419 3.607334 4.794238 4.632929 31 C 5.546899 1.353764 4.062536 3.678431 3.622235 32 H 8.060413 6.868060 6.608908 4.737083 3.123005 33 H 6.736538 3.340915 4.872379 4.247041 2.134494 34 H 4.172146 4.769329 5.748814 0.974185 3.198333 35 H 2.833382 2.248353 6.201319 3.358069 4.124226 36 H 2.453231 7.153020 10.636124 6.081885 6.862599 37 H 4.418212 8.633276 11.409594 6.617675 7.298919 38 H 6.771839 10.729850 12.762297 8.032220 8.812264 39 H 7.120622 9.730711 9.903477 5.851744 7.482078 40 H 4.918027 7.347196 8.086017 3.675575 5.629811 41 H 6.583250 4.511924 2.586328 2.261894 3.715155 42 H 8.832760 4.506222 2.588272 5.988722 6.018585 43 H 7.288740 2.556385 4.508353 5.760336 5.363471 44 H 4.097052 2.295557 6.134619 3.359190 2.079397 45 H 3.530469 3.835715 6.740341 2.707853 2.047267 46 H 4.207429 4.673344 5.547151 2.579952 5.133469 47 H 3.481009 4.402054 6.595018 3.917282 5.940508 48 H 4.618765 3.530189 4.882207 3.304290 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473454 6.435989 0.000000 9 N 9.216483 11.328454 7.629033 0.000000 10 C 1.319504 1.359532 5.760574 10.020765 0.000000 11 C 2.201843 1.320244 5.657573 11.368151 2.088464 12 C 2.434378 3.602291 3.347297 10.005279 3.473905 13 C 3.282047 4.362160 2.970705 10.018719 4.255713 14 C 4.613884 5.856263 2.477866 10.049935 5.710590 15 C 5.707379 6.851365 3.165266 10.352092 6.720547 16 C 4.743014 6.424456 1.301486 8.885931 6.002171 17 C 6.090662 8.070372 2.308050 7.753286 7.407892 18 C 5.294606 7.395851 1.381209 6.860332 6.601805 19 C 8.289508 10.453597 6.488479 1.157837 9.175883 20 C 5.682178 7.908273 2.466498 5.386131 6.914814 21 C 6.598062 8.843896 3.731613 4.830843 7.795106 22 C 7.319685 9.573982 4.876957 3.508105 8.414775 23 C 7.231977 9.452677 5.082730 2.596118 8.233811 24 C 6.405814 8.581926 4.250846 3.508976 7.402532 25 C 5.575126 7.767227 2.869438 4.832544 6.698459 26 C 3.972937 4.258240 4.435566 11.375913 4.570068 27 C 4.316512 4.308021 5.219145 11.591246 4.643498 28 C 5.381811 4.839927 6.567652 12.920576 5.459662 29 C 6.074515 5.303191 7.225241 13.982826 6.140635 30 C 5.835842 5.258890 6.684637 13.812738 6.084569 31 C 4.852360 4.754639 5.348547 12.571430 5.347472 32 H 2.099454 2.151859 6.391978 9.754095 1.080675 33 H 3.230116 2.150396 6.132004 12.297859 3.149647 34 H 3.202245 4.960408 1.985897 8.184155 4.322208 35 H 5.108405 6.104105 3.321251 10.944205 6.143619 36 H 6.966821 8.969632 3.350734 7.705714 8.273134 37 H 6.967394 9.163703 4.068527 5.637039 8.189660 38 H 8.153283 10.391114 5.836386 3.486783 9.220641 39 H 6.658825 8.728153 4.893579 3.488468 7.534046 40 H 5.153626 7.237639 2.520648 5.648571 6.247241 41 H 4.114009 4.384577 4.988240 10.816162 4.448954 42 H 7.011312 6.010289 8.300433 14.993496 6.949070 43 H 6.632544 5.939053 7.431599 14.704144 6.858794 44 H 3.263231 3.972657 4.035498 10.906239 4.128664 45 H 2.518331 4.195766 2.731557 9.136658 3.753641 46 H 5.580339 6.866380 2.969347 9.614811 6.580060 47 H 6.621921 7.852567 3.465332 10.531991 7.697612 48 H 6.029984 6.830433 4.170201 11.310391 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956688 2.519004 1.506616 2.483366 17 C 7.215604 4.762408 4.811296 3.914166 4.678159 18 C 6.677826 4.354930 4.269540 3.669998 4.344963 19 C 10.407941 8.932855 8.939004 8.923501 9.256163 20 C 7.403246 5.333039 5.288328 4.936960 5.476357 21 C 8.391757 6.365251 6.524822 6.143528 6.766190 22 C 9.277809 7.445281 7.594953 7.343102 7.880533 23 C 9.278810 7.635935 7.630127 7.537699 7.919499 24 C 8.396249 6.804094 6.609815 6.600680 6.860287 25 C 7.412616 5.606978 5.352717 5.237717 5.549574 26 C 3.204913 2.506327 1.524001 2.531157 3.007158 27 C 3.587848 3.567803 2.536758 3.624013 3.676455 28 C 4.217584 4.697860 3.806900 4.769331 4.685517 29 C 4.521858 5.053484 4.347885 5.121483 5.139301 30 C 4.218848 4.367512 3.843107 4.414575 4.681715 31 C 3.563526 3.090531 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181410 6.616782 7.566027 33 H 1.081521 2.857831 3.534896 4.811593 5.839043 34 H 4.335970 2.641034 1.931135 2.514718 3.078161 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138686 5.719236 5.869312 4.950119 5.679219 37 H 8.627243 6.511636 6.807038 6.303958 7.043401 38 H 10.116568 8.304753 8.554909 8.274613 8.861829 39 H 8.650993 7.269117 6.959477 7.081224 7.203074 40 H 6.859424 5.126842 4.640991 4.613295 4.772090 41 H 3.896890 3.818954 2.739077 3.875389 3.820024 42 H 5.345474 6.098430 5.430804 6.173394 6.108634 43 H 4.874327 5.044108 4.688131 5.085063 5.398931 44 H 2.738728 1.091277 2.188682 2.812186 4.235756 45 H 3.312567 1.091479 2.178692 2.764586 4.187954 46 H 5.997295 4.197186 2.769114 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169953 1.092060 48 H 5.787806 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721348 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939034 3.765012 2.455297 2.420997 25 C 4.155517 3.758545 2.487136 3.722536 1.400320 26 C 3.861076 6.236520 5.759899 10.323084 6.779290 27 C 4.887446 7.253953 6.587899 10.602169 7.421275 28 C 6.137513 8.538917 7.937884 11.949960 8.802699 29 C 6.574838 8.974079 8.561758 12.972720 9.575971 30 C 5.854057 8.178055 7.946994 12.753246 9.093318 31 C 4.505953 6.812630 6.585395 11.492663 7.752484 32 H 6.796837 8.031560 7.134229 9.002513 7.240015 33 H 5.689137 7.595914 7.198524 11.306382 8.075374 34 H 2.495762 4.251775 3.235775 7.130287 3.835122 35 H 2.120691 4.258424 4.328406 9.804140 5.703486 36 H 3.489000 1.079841 2.209635 6.601189 2.936190 37 H 4.817968 2.735482 2.724587 4.588733 2.160623 38 H 6.862044 5.069067 4.649683 2.673029 3.405687 39 H 6.185234 5.879294 4.636430 2.673536 3.405709 40 H 3.775722 4.026674 2.685353 4.598118 2.150419 41 H 4.926015 7.182853 6.340641 9.870761 6.988760 42 H 7.640072 10.040850 9.639956 13.998123 10.649517 43 H 6.487420 8.717759 8.630200 13.626617 9.850531 44 H 3.344532 5.071089 4.942026 9.817089 6.063139 45 H 2.570078 3.922032 3.504005 8.052654 4.427781 46 H 2.756712 4.791883 4.175173 8.555585 5.069959 47 H 2.695441 4.495038 4.396455 9.427587 5.581901 48 H 3.437630 5.711882 5.399773 10.230754 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039258 9.088212 9.051448 7.958928 6.743602 27 C 8.741849 9.660652 9.427683 8.221734 7.128758 28 C 10.123723 11.046641 10.796267 9.572118 8.499444 29 C 10.855941 11.877907 11.756404 10.590689 9.437944 30 C 10.305147 11.424353 11.464046 10.394481 9.156303 31 C 8.941871 10.082106 10.177202 9.156412 7.889074 32 H 8.037859 8.492163 8.202489 7.416592 6.901043 33 H 9.087117 10.060666 10.124625 9.229629 8.163959 34 H 5.159269 6.045107 5.876348 4.760296 3.578653 35 H 6.797746 8.069433 8.394880 7.546080 6.169954 36 H 2.925084 4.245389 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134843 8.768151 7.507104 6.515332 42 H 11.935329 12.947747 12.800236 11.615210 10.482613 43 H 11.012031 12.183275 12.308791 11.288478 10.018321 44 H 7.008961 8.169728 8.489868 7.733298 6.498614 45 H 5.362459 6.454212 6.740784 6.028646 4.845964 46 H 6.426875 7.412537 7.281909 6.126497 4.895024 47 H 6.781596 7.935080 8.076566 7.110860 5.798613 48 H 7.826538 8.927453 8.917167 7.806449 6.524505 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469486 6.254174 7.026245 7.080642 33 H 3.040258 3.527257 3.895284 3.877552 3.430220 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742173 4.021553 4.969122 5.020732 4.064973 36 H 7.287512 8.327878 9.606338 10.008020 9.165481 37 H 8.326404 9.167678 10.531425 11.147416 10.472936 38 H 10.061827 10.679234 12.065376 12.865160 12.364986 39 H 8.196469 8.277231 9.579745 10.692850 10.636811 40 H 5.934670 6.204100 7.555359 8.545925 8.357388 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031949 45 H 3.457134 4.471221 5.688210 6.113002 5.416578 46 H 3.348281 3.695849 4.802806 5.519174 5.292195 47 H 4.008169 4.731926 5.658277 5.991895 5.437163 48 H 2.668167 3.178419 3.940011 4.283149 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950632 4.913438 0.000000 35 H 2.795590 7.125436 4.725417 3.519426 0.000000 36 H 7.804250 8.852250 8.521350 5.292197 5.201297 37 H 9.091299 8.502412 9.252789 5.687995 6.804484 38 H 11.009243 9.259737 10.901133 7.068904 8.938574 39 H 9.471168 7.452872 9.514789 5.040350 8.089232 40 H 7.146300 6.508971 7.576560 2.788332 5.628601 41 H 3.371775 5.127278 4.112862 3.184805 4.515874 42 H 3.388295 7.785675 4.639514 6.936892 6.027643 43 H 2.134419 7.874707 3.947423 6.557148 4.532976 44 H 2.797414 5.164552 2.698690 3.628773 2.582696 45 H 4.098319 4.601372 3.800510 2.523089 3.094033 46 H 4.289826 7.314888 6.172597 2.630090 3.062831 47 H 4.443122 8.542950 6.760332 3.901372 2.515375 48 H 3.113507 7.776570 5.645936 3.729993 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869253 10.176430 7.457838 5.543138 42 H 11.070229 12.230512 13.939299 11.678473 9.571301 43 H 9.653190 11.093997 13.090606 11.585155 9.263820 44 H 5.957460 7.007629 8.972108 8.262094 6.071148 45 H 4.828135 5.471286 7.275494 6.601013 4.537779 46 H 5.804960 6.862496 8.439972 6.354633 4.009954 47 H 5.388650 6.970194 8.868761 7.527523 5.132573 48 H 6.710744 8.106133 9.919321 8.072187 5.681480 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962652 4.503879 0.000000 45 H 4.552241 7.168348 6.065374 1.778310 0.000000 46 H 3.524329 6.482480 6.128974 4.755612 4.375888 47 H 4.897005 6.912712 6.021869 4.917776 4.847729 48 H 3.518094 5.185997 4.624896 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113955603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000014 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1455 580. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003275 -0.000001466 2 9 -0.000001007 -0.000001365 -0.000000278 3 9 0.000001263 0.000003251 0.000001045 4 8 0.000000481 0.000000947 0.000000284 5 7 -0.000002281 0.000000819 0.000001008 6 7 -0.000002294 0.000001535 0.000001390 7 7 -0.000003083 0.000002338 0.000002057 8 7 0.000000579 -0.000000891 -0.000000631 9 7 0.000001269 0.000001200 0.000000165 10 6 -0.000002768 0.000002508 0.000001828 11 6 -0.000002717 0.000001305 0.000001478 12 6 -0.000001452 -0.000000264 0.000000332 13 6 -0.000000142 -0.000000040 0.000000039 14 6 0.000000628 -0.000001095 -0.000000707 15 6 0.000002041 -0.000000895 -0.000001009 16 6 0.000000616 -0.000001743 -0.000000811 17 6 0.000000085 -0.000002974 -0.000001307 18 6 0.000000500 -0.000001670 -0.000001001 19 6 0.000000997 0.000000762 -0.000000119 20 6 0.000000575 -0.000001079 -0.000000625 21 6 0.000000097 -0.000001696 -0.000000753 22 6 0.000000348 -0.000001120 -0.000000560 23 6 0.000000948 0.000000097 -0.000000186 24 6 0.000001416 0.000000714 -0.000000081 25 6 0.000001282 0.000000120 -0.000000340 26 6 0.000000050 0.000000503 0.000000206 27 6 0.000000618 0.000001682 0.000000556 28 6 0.000000645 0.000002145 0.000000701 29 6 0.000000216 0.000001391 0.000000563 30 6 -0.000000362 0.000000209 0.000000210 31 6 -0.000000426 -0.000000233 0.000000018 32 1 -0.000003079 0.000003164 0.000002334 33 1 -0.000002767 0.000000952 0.000001255 34 1 0.000000545 0.000000617 0.000000095 35 1 0.000000178 -0.000001879 -0.000000873 36 1 -0.000000061 -0.000003682 -0.000001573 37 1 -0.000000429 -0.000002588 -0.000001011 38 1 -0.000000112 -0.000001551 -0.000000665 39 1 0.000001916 0.000001653 0.000000135 40 1 0.000001619 0.000000586 -0.000000237 41 1 0.000001005 0.000002266 0.000000687 42 1 0.000000276 0.000001776 0.000000699 43 1 -0.000000771 -0.000000389 0.000000070 44 1 -0.000002003 -0.000000967 0.000000179 45 1 -0.000001648 -0.000000645 0.000000219 46 1 0.000002514 -0.000000174 -0.000000843 47 1 0.000002541 -0.000001731 -0.000001536 48 1 0.000002192 -0.000000594 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000040 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 4.09D-12 DEPred=-5.71D-12 R=-7.17D-01 Trust test=-7.17D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00252 0.00289 0.00367 0.00694 Eigenvalues --- 0.00845 0.00999 0.01313 0.01425 0.01648 Eigenvalues --- 0.01730 0.01818 0.01927 0.02098 0.02103 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02206 Eigenvalues --- 0.02211 0.02214 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02279 0.02299 0.02445 Eigenvalues --- 0.02491 0.02780 0.03118 0.03854 0.04546 Eigenvalues --- 0.04902 0.05123 0.05332 0.05475 0.05564 Eigenvalues --- 0.05666 0.05994 0.06678 0.06860 0.07355 Eigenvalues --- 0.07842 0.08425 0.08696 0.09495 0.12740 Eigenvalues --- 0.14847 0.15512 0.15945 0.15958 0.15985 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16011 Eigenvalues --- 0.16029 0.16034 0.16240 0.17195 0.17552 Eigenvalues --- 0.18908 0.19918 0.21752 0.21984 0.22047 Eigenvalues --- 0.22775 0.22955 0.23367 0.23682 0.24168 Eigenvalues --- 0.24637 0.24776 0.24874 0.24928 0.25008 Eigenvalues --- 0.25148 0.25553 0.25921 0.26438 0.26941 Eigenvalues --- 0.28525 0.29398 0.29805 0.30577 0.31506 Eigenvalues --- 0.33258 0.34238 0.34354 0.34573 0.34599 Eigenvalues --- 0.34719 0.34882 0.35008 0.35439 0.35459 Eigenvalues --- 0.35500 0.35514 0.35551 0.35596 0.35703 Eigenvalues --- 0.35717 0.35814 0.36119 0.36331 0.37675 Eigenvalues --- 0.38923 0.39325 0.40223 0.42426 0.42574 Eigenvalues --- 0.43122 0.43804 0.45837 0.46135 0.46585 Eigenvalues --- 0.46949 0.47110 0.47304 0.47588 0.47704 Eigenvalues --- 0.48064 0.49414 0.50394 0.51995 0.52597 Eigenvalues --- 0.53082 0.53670 0.54194 0.56398 0.60083 Eigenvalues --- 0.65052 0.68339 1.30773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.37615629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51533130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.273501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.944574 6.662031 2 9 0 -2.015805 10.801288 2.890777 3 9 0 2.345735 9.537572 -0.061197 4 8 0 1.107302 8.410619 4.436689 5 7 0 1.135661 11.166826 5.059072 6 7 0 2.180014 10.896464 5.867479 7 7 0 2.709484 12.546072 4.417486 8 7 0 -0.482222 7.355796 6.490058 9 7 0 3.711467 4.228889 12.043219 10 6 0 3.096607 11.747720 5.447581 11 6 0 1.470267 12.146270 4.199439 12 6 0 -0.086468 10.391513 5.136534 13 6 0 -0.045271 9.172129 4.180290 14 6 0 -1.329642 8.305973 4.364292 15 6 0 -1.301547 7.077272 3.445354 16 6 0 -1.462143 7.859047 5.796980 17 6 0 -2.194862 7.254576 8.033987 18 6 0 -0.875718 7.013203 7.768937 19 6 0 2.937663 4.701872 11.323426 20 6 0 0.107756 6.425903 8.697055 21 6 0 -0.142622 6.375337 10.074513 22 6 0 0.779782 5.807978 10.939365 23 6 0 1.975780 5.288827 10.429604 24 6 0 2.242286 5.341815 9.057282 25 6 0 1.310337 5.908253 8.200330 26 6 0 0.058544 9.665423 2.742075 27 6 0 1.172715 9.356784 1.962734 28 6 0 1.261827 9.847919 0.669266 29 6 0 0.281017 10.645963 0.102858 30 6 0 -0.835392 10.960061 0.871441 31 6 0 -0.924255 10.467954 2.162707 32 1 0 4.075255 11.798962 5.903081 33 1 0 0.787105 12.529963 3.453947 34 1 0 0.981000 7.981512 5.302109 35 1 0 -2.195647 8.925366 4.117019 36 1 0 -2.751489 7.049367 8.936268 37 1 0 -1.056494 6.797098 10.478916 38 1 0 0.584928 5.771921 12.005124 39 1 0 3.171390 4.938521 8.670660 40 1 0 1.505980 5.946991 7.135032 41 1 0 1.964454 8.741298 2.369784 42 1 0 0.393639 11.009113 -0.911515 43 1 0 -1.635851 11.580360 0.485827 44 1 0 -0.933737 11.037848 4.901435 45 1 0 -0.172720 10.050777 6.169871 46 1 0 -0.412662 6.478405 3.654110 47 1 0 -2.188557 6.461740 3.609460 48 1 0 -1.281115 7.383877 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824997 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662379 4.225984 4.799450 0.000000 5 N 5.454585 3.842767 5.507803 2.825746 0.000000 6 N 5.983053 5.145358 6.084672 3.062237 1.348069 7 N 7.641357 5.263408 5.407585 4.435012 2.188806 8 N 2.555611 5.213263 7.461664 2.802777 4.380549 9 N 9.344183 12.639828 13.287747 9.062441 10.175856 10 C 7.256669 5.793940 5.982908 4.014409 2.081750 11 C 6.585866 3.959074 5.071959 3.760734 1.345452 12 C 4.073064 2.988926 5.801830 2.416363 1.449383 13 C 4.022418 2.863565 4.882690 1.405014 2.479047 14 C 2.842271 2.978030 5.883042 2.440264 3.839911 15 C 3.722914 3.832233 5.625979 2.926280 5.026780 16 C 1.734531 4.172449 7.185792 2.959167 4.270187 17 C 1.717148 6.250106 9.558299 5.018094 5.937019 18 C 2.539683 6.280591 8.835224 4.121773 5.351784 19 C 8.189206 11.526026 12.383215 8.033192 9.180684 20 C 3.984725 7.574059 9.560231 4.805092 6.063651 21 C 4.697107 8.643143 10.905240 6.122887 7.053157 22 C 6.072069 9.875637 11.720684 7.011832 7.963777 23 C 6.755771 10.156470 11.324557 6.812846 8.006203 24 C 6.293485 9.271621 10.038014 5.661768 7.151297 25 C 4.977499 7.949613 9.082776 4.524163 6.127854 26 C 5.240029 2.369646 3.620210 2.355026 2.963590 27 C 6.417395 3.621397 2.346265 2.649521 3.586772 28 C 7.575370 4.072701 1.343409 4.035243 4.585393 29 C 7.800305 3.615524 2.349150 4.945868 5.056261 30 C 6.866686 2.344419 3.607334 4.794237 4.632932 31 C 5.546926 1.353764 4.062536 3.678430 3.622238 32 H 8.060472 6.868067 6.608913 4.737080 3.123005 33 H 6.736608 3.340926 4.872368 4.247035 2.134493 34 H 4.172161 4.769328 5.748815 0.974185 3.198313 35 H 2.833385 2.248354 6.201326 3.358069 4.124224 36 H 2.453230 7.153048 10.636128 6.081898 6.862656 37 H 4.418210 8.633288 11.409616 6.617701 7.298957 38 H 6.771838 10.729849 12.762314 8.032235 8.812261 39 H 7.120624 9.730676 9.903448 5.851703 7.481947 40 H 4.918031 7.347167 8.085986 3.675521 5.629691 41 H 6.583256 4.511924 2.586328 2.261892 3.715152 42 H 8.832775 4.506222 2.588272 5.988720 6.018586 43 H 7.288767 2.556385 4.508353 5.760335 5.363475 44 H 4.097132 2.295556 6.134613 3.359191 2.079397 45 H 3.530540 3.835712 6.740341 2.707858 2.047267 46 H 4.207391 4.673334 5.547140 2.579955 5.133469 47 H 3.480941 4.402047 6.595018 3.917285 5.940507 48 H 4.618727 3.530173 4.882211 3.304299 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473414 6.435954 0.000000 9 N 9.216380 11.328341 7.629035 0.000000 10 C 1.319505 1.359532 5.760535 10.020644 0.000000 11 C 2.201843 1.320244 5.657542 11.368059 2.088464 12 C 2.434378 3.602291 3.347271 10.005225 3.473905 13 C 3.282047 4.362159 2.970693 10.018700 4.255713 14 C 4.613881 5.856262 2.477870 10.049941 5.710588 15 C 5.707380 6.851363 3.165295 10.352144 6.720547 16 C 4.743014 6.424460 1.301486 8.885932 6.002171 17 C 6.090701 8.070416 2.308050 7.753286 7.407933 18 C 5.294597 7.395845 1.381209 6.860332 6.601795 19 C 8.289413 10.453495 6.488480 1.157837 9.175772 20 C 5.682137 7.908235 2.466498 5.386132 6.914770 21 C 6.598058 8.843893 3.731614 4.830843 7.795101 22 C 7.319656 9.573952 4.876958 3.508104 8.414743 23 C 7.231894 9.452592 5.082731 2.596118 8.233717 24 C 6.405688 8.581800 4.250847 3.508977 7.402392 25 C 5.575014 7.767120 2.869438 4.832544 6.698340 26 C 3.972939 4.258242 4.435559 11.375897 4.570071 27 C 4.316514 4.308018 5.219141 11.591235 4.643500 28 C 5.381814 4.839926 6.567648 12.920566 5.459666 29 C 6.074520 5.303195 7.225238 13.982813 6.140642 30 C 5.835847 5.258898 6.684632 13.812719 6.084577 31 C 4.852364 4.754646 5.348540 12.571411 5.347479 32 H 2.099454 2.151859 6.391937 9.753955 1.080675 33 H 3.230116 2.150396 6.131979 12.297776 3.149647 34 H 3.202221 4.960385 1.985891 8.184143 4.322184 35 H 5.108400 6.104106 3.321248 10.944201 6.143617 36 H 6.966875 8.969693 3.350733 7.705715 8.273191 37 H 6.967435 9.163746 4.068528 5.637038 8.189703 38 H 8.153277 10.391107 5.836387 3.486782 9.220633 39 H 6.658658 8.727982 4.893579 3.488469 7.533858 40 H 5.153474 7.237496 2.520649 5.648571 6.247082 41 H 4.114010 4.384570 4.988236 10.816157 4.448953 42 H 7.011318 6.010293 8.300430 14.993483 6.949078 43 H 6.632550 5.939064 7.431594 14.704124 6.858803 44 H 3.263231 3.972657 4.035480 10.906187 4.128663 45 H 2.518330 4.195766 2.731525 9.136602 3.753640 46 H 5.580341 6.866375 2.969386 9.614880 6.580059 47 H 6.621921 7.852566 3.465366 10.532056 7.697611 48 H 6.029988 6.830434 4.170226 11.310445 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550161 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956697 2.519007 1.506616 2.483366 17 C 7.215648 4.762450 4.811312 3.914166 4.678140 18 C 6.677824 4.354932 4.269542 3.670000 4.344974 19 C 10.407858 8.932806 8.938987 8.923507 9.256211 20 C 7.403215 5.333020 5.288322 4.936964 5.476384 21 C 8.391756 6.365254 6.524829 6.143533 6.766208 22 C 9.277786 7.445269 7.594953 7.343107 7.880560 23 C 9.278740 7.635893 7.630112 7.537705 7.919543 24 C 8.396145 6.804029 6.609786 6.600686 6.860343 25 C 7.412527 5.606918 5.352689 5.237722 5.549625 26 C 3.204914 2.506326 1.524001 2.531157 3.007154 27 C 3.587843 3.567802 2.536758 3.624014 3.676453 28 C 4.217581 4.697858 3.806900 4.769332 4.685513 29 C 4.521860 5.053482 4.347885 5.121484 5.139294 30 C 4.218854 4.367511 3.843107 4.414575 4.681707 31 C 3.563531 3.090530 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181409 6.616779 7.566028 33 H 1.081521 2.857831 3.534894 4.811595 5.839040 34 H 4.335951 2.641023 1.931134 2.514725 3.078183 35 H 4.880568 2.763627 2.165413 1.093049 2.160093 36 H 8.138746 5.719288 5.869332 4.950118 5.679194 37 H 8.627282 6.511668 6.807058 6.303962 7.043404 38 H 10.116563 8.304753 8.554916 8.274618 8.861850 39 H 8.650854 7.269030 6.959437 7.081230 7.203141 40 H 6.859303 5.126759 4.640947 4.613301 4.772155 41 H 3.896883 3.818953 2.739077 3.875390 3.820026 42 H 5.345475 6.098428 5.430803 6.173395 6.108628 43 H 4.874335 5.044108 4.688132 5.085064 5.398922 44 H 2.738727 1.091277 2.188683 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997290 4.197189 2.769113 2.164536 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787804 4.239952 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539750 4.939035 3.765013 2.455297 2.420998 25 C 4.155519 3.758546 2.487136 3.722536 1.400320 26 C 3.861079 6.236533 5.759901 10.323069 6.779285 27 C 4.887446 7.253961 6.587900 10.602160 7.421272 28 C 6.137513 8.538924 7.937886 11.949952 8.802697 29 C 6.574841 8.974089 8.561760 12.972708 9.575968 30 C 5.854061 8.178070 7.946996 12.753229 9.093314 31 C 4.505958 6.812647 6.585398 11.492645 7.752479 32 H 6.796836 8.031598 7.134216 9.002386 7.239966 33 H 5.689146 7.595959 7.198524 11.306308 8.075348 34 H 2.495765 4.251786 3.235778 7.130275 3.835119 35 H 2.120691 4.258423 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817968 2.735479 2.724586 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673537 3.405709 40 H 3.775725 4.026677 2.685354 4.598117 2.150420 41 H 4.926014 7.182858 6.340642 9.870755 6.988759 42 H 7.640075 10.040860 9.639958 13.998111 10.649515 43 H 6.487426 8.717776 8.630204 13.626599 9.850526 44 H 3.344547 5.071140 4.942034 9.817041 6.063125 45 H 2.570086 3.922081 3.504008 8.052602 4.427758 46 H 2.756714 4.791868 4.175192 8.555650 5.069999 47 H 2.695437 4.495004 4.396465 9.427647 5.581932 48 H 3.437629 5.711865 5.399784 10.230804 6.521908 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039265 9.088214 9.051436 7.958904 6.743579 27 C 8.741859 9.660658 9.427676 8.221713 7.128738 28 C 10.123733 11.046647 10.796261 9.572099 8.499426 29 C 10.855949 11.877910 11.756395 10.590669 9.437926 30 C 10.305152 11.424352 11.464033 10.394459 9.156283 31 C 8.941875 10.082104 10.177187 9.156388 7.889053 32 H 8.037851 8.492125 8.202382 7.416435 6.900911 33 H 9.087118 10.060647 10.124564 9.229538 8.163881 34 H 5.159280 6.045113 5.876338 4.760270 3.578624 35 H 6.797742 8.069428 8.394876 7.546077 6.169953 36 H 2.925082 4.245388 5.260858 5.279031 4.282776 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330690 9.134853 8.768146 7.507084 6.515312 42 H 11.935337 12.947751 12.800227 11.615191 10.482596 43 H 11.012035 12.183272 12.308776 11.288456 10.018302 44 H 7.008967 8.169717 8.489828 7.733238 6.498563 45 H 5.362462 6.454198 6.740738 6.028575 4.845897 46 H 6.426906 7.412579 7.281969 6.126570 4.895091 47 H 6.781609 7.935108 8.076620 7.110933 5.798680 48 H 7.826556 8.927481 8.917212 7.806505 6.524554 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469489 6.254180 7.026253 7.080650 33 H 3.040255 3.527248 3.895275 3.877548 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742177 4.021558 4.969128 5.020738 4.064979 36 H 7.287528 8.327888 9.606348 10.008033 9.165499 37 H 8.326423 9.167700 10.531446 11.147434 10.472952 38 H 10.061835 10.679247 12.065389 12.865169 12.364990 39 H 8.196434 8.277198 9.579714 10.692819 10.636778 40 H 5.934634 6.204064 7.555327 8.545896 8.357360 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987365 4.914029 4.965435 4.031944 45 H 3.457133 4.471222 5.688210 6.113000 5.416576 46 H 3.348272 3.695840 4.802794 5.519159 5.292181 47 H 4.008167 4.731926 5.658276 5.991892 5.437158 48 H 2.668164 3.178423 3.940012 4.283143 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950607 4.913421 0.000000 35 H 2.795595 7.125433 4.725421 3.519429 0.000000 36 H 7.804271 8.852306 8.521410 5.292209 5.201297 37 H 9.091315 8.502457 9.252826 5.688018 6.804478 38 H 11.009247 9.259727 10.901130 7.068916 8.938568 39 H 9.471134 7.452658 9.514667 5.040311 8.089231 40 H 7.146269 6.508797 7.576456 2.788276 5.628602 41 H 3.371775 5.127278 4.112851 3.184806 4.515878 42 H 3.388295 7.785684 4.639511 6.936893 6.027650 43 H 2.134419 7.874717 3.947430 6.557148 4.532982 44 H 2.797409 5.164551 2.698689 3.628766 2.582694 45 H 4.098317 4.601372 3.800509 2.523081 3.094024 46 H 4.289814 7.314888 6.172589 2.630119 3.062831 47 H 4.443118 8.542949 6.760331 3.901392 2.515376 48 H 3.113495 7.776575 5.645930 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869277 10.176447 7.457804 5.543098 42 H 11.070241 12.230530 13.939309 11.678444 9.571274 43 H 9.653212 11.094011 13.090608 11.585123 9.263794 44 H 5.957523 7.007662 8.972108 8.262016 6.071079 45 H 4.828195 5.471321 7.275494 6.600922 4.537689 46 H 5.804938 6.862511 8.440008 6.354718 4.010038 47 H 5.388607 6.970183 8.868779 7.527613 5.132663 48 H 6.710720 8.106137 9.919344 8.072254 5.681541 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481396 5.962645 4.503874 0.000000 45 H 4.552243 7.168347 6.065372 1.778310 0.000000 46 H 3.524324 6.482466 6.128960 4.755613 4.375896 47 H 4.897007 6.912709 6.021863 4.917778 4.847730 48 H 3.518104 5.185991 4.624881 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117872829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000046 -0.000025 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000122 -0.000003203 -0.000001432 2 9 -0.000001072 -0.000001351 -0.000000248 3 9 0.000001128 0.000003307 0.000001105 4 8 0.000000466 0.000000956 0.000000465 5 7 -0.000002478 0.000000874 0.000001130 6 7 -0.000002211 0.000001662 0.000001478 7 7 -0.000003403 0.000002522 0.000002282 8 7 0.000000650 -0.000001106 -0.000000663 9 7 0.000001178 0.000001196 0.000000057 10 6 -0.000002597 0.000002225 0.000001697 11 6 -0.000002645 0.000001139 0.000001212 12 6 -0.000001239 -0.000000281 0.000000259 13 6 -0.000000108 -0.000000009 0.000000242 14 6 0.000000868 -0.000001094 -0.000000668 15 6 0.000001983 -0.000000937 -0.000001010 16 6 0.000000235 -0.000001680 -0.000000757 17 6 0.000000052 -0.000002905 -0.000001163 18 6 0.000000496 -0.000001623 -0.000001137 19 6 0.000001128 0.000000757 0.000000047 20 6 0.000000524 -0.000001059 -0.000000556 21 6 0.000000124 -0.000001657 -0.000000751 22 6 0.000000215 -0.000001064 -0.000000640 23 6 0.000001001 0.000000036 -0.000000133 24 6 0.000001239 0.000000825 -0.000000281 25 6 0.000001445 -0.000000003 -0.000000351 26 6 0.000000103 0.000000480 0.000000016 27 6 0.000000643 0.000001614 0.000000593 28 6 0.000000761 0.000002094 0.000000588 29 6 0.000000226 0.000001447 0.000000521 30 6 -0.000000344 0.000000180 0.000000266 31 6 -0.000000446 -0.000000226 -0.000000099 32 1 -0.000003044 0.000003195 0.000002379 33 1 -0.000002701 0.000001013 0.000001253 34 1 0.000000521 0.000000652 -0.000000029 35 1 0.000000137 -0.000001891 -0.000000909 36 1 -0.000000021 -0.000003719 -0.000001577 37 1 -0.000000434 -0.000002549 -0.000000993 38 1 -0.000000110 -0.000001550 -0.000000618 39 1 0.000001961 0.000001610 0.000000131 40 1 0.000001616 0.000000587 -0.000000242 41 1 0.000000966 0.000002318 0.000000717 42 1 0.000000295 0.000001762 0.000000708 43 1 -0.000000815 -0.000000394 0.000000089 44 1 -0.000002054 -0.000000999 0.000000183 45 1 -0.000001671 -0.000000648 0.000000220 46 1 0.000002518 -0.000000136 -0.000000854 47 1 0.000002563 -0.000001734 -0.000001542 48 1 0.000002231 -0.000000633 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000057 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= 1.36D-12 DEPred=-2.27D-11 R=-6.00D-02 Trust test=-6.00D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 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 --- 0.00155 0.00261 0.00296 0.00370 0.00694 Eigenvalues --- 0.00840 0.01005 0.01320 0.01390 0.01647 Eigenvalues --- 0.01726 0.01816 0.01926 0.02099 0.02105 Eigenvalues --- 0.02151 0.02161 0.02194 0.02199 0.02205 Eigenvalues --- 0.02211 0.02214 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02279 0.02298 0.02446 Eigenvalues --- 0.02491 0.02776 0.03117 0.03841 0.04550 Eigenvalues --- 0.04912 0.05129 0.05318 0.05467 0.05565 Eigenvalues --- 0.05666 0.05984 0.06690 0.06894 0.07390 Eigenvalues --- 0.07824 0.08467 0.08689 0.09491 0.12743 Eigenvalues --- 0.15069 0.15573 0.15932 0.15959 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16025 0.16036 0.16223 0.17243 0.17588 Eigenvalues --- 0.18915 0.19755 0.21861 0.22039 0.22082 Eigenvalues --- 0.22885 0.22963 0.23363 0.23662 0.24155 Eigenvalues --- 0.24630 0.24799 0.24898 0.24935 0.25010 Eigenvalues --- 0.25176 0.25600 0.25925 0.26390 0.27411 Eigenvalues --- 0.28374 0.29423 0.29781 0.30585 0.31479 Eigenvalues --- 0.33237 0.34227 0.34435 0.34588 0.34602 Eigenvalues --- 0.34700 0.34880 0.34977 0.35438 0.35462 Eigenvalues --- 0.35497 0.35516 0.35549 0.35592 0.35698 Eigenvalues --- 0.35713 0.35810 0.36115 0.36362 0.37741 Eigenvalues --- 0.38985 0.39385 0.40218 0.42438 0.42574 Eigenvalues --- 0.43177 0.43885 0.45839 0.46143 0.46628 Eigenvalues --- 0.46947 0.47012 0.47166 0.47499 0.47698 Eigenvalues --- 0.48060 0.49325 0.50425 0.51863 0.52529 Eigenvalues --- 0.53246 0.53676 0.54166 0.56437 0.60113 Eigenvalues --- 0.65063 0.68412 1.30738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.30125047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54994444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 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0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000039 0.000004 NO Predicted change in Energy=-1.599908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.944630 6.662050 2 9 0 -2.015811 10.801269 2.890765 3 9 0 2.345751 9.537578 -0.061188 4 8 0 1.107313 8.410639 4.436702 5 7 0 1.135638 11.166851 5.059070 6 7 0 2.179994 10.896503 5.867478 7 7 0 2.709444 12.546114 4.417482 8 7 0 -0.482218 7.355785 6.490056 9 7 0 3.711444 4.228815 12.043200 10 6 0 3.096577 11.747768 5.447579 11 6 0 1.470233 12.146296 4.199435 12 6 0 -0.086481 10.391522 5.136531 13 6 0 -0.045267 9.172135 4.180292 14 6 0 -1.329629 8.305966 4.364292 15 6 0 -1.301511 7.077257 3.445366 16 6 0 -1.462135 7.859053 5.796983 17 6 0 -2.194844 7.254628 8.034005 18 6 0 -0.875709 7.013217 7.768942 19 6 0 2.937646 4.701814 11.323412 20 6 0 0.107758 6.425899 8.697057 21 6 0 -0.142598 6.375371 10.074519 22 6 0 0.779799 5.807994 10.939366 23 6 0 1.975769 5.288788 10.429595 24 6 0 2.242254 5.341739 9.057268 25 6 0 1.310311 5.908195 8.200321 26 6 0 0.058549 9.665423 2.742075 27 6 0 1.172726 9.356790 1.962740 28 6 0 1.261837 9.847919 0.669269 29 6 0 0.281021 10.645952 0.102854 30 6 0 -0.835393 10.960043 0.871432 31 6 0 -0.924256 10.467942 2.162700 32 1 0 4.075224 11.799024 5.903080 33 1 0 0.787068 12.529981 3.453941 34 1 0 0.981007 7.981523 5.302116 35 1 0 -2.195640 8.925346 4.117006 36 1 0 -2.751467 7.049441 8.936294 37 1 0 -1.056447 6.797175 10.478930 38 1 0 0.584963 5.771966 12.005130 39 1 0 3.171336 4.938403 8.670638 40 1 0 1.505937 5.946905 7.135018 41 1 0 1.964469 8.741314 2.369795 42 1 0 0.393644 11.009096 -0.911521 43 1 0 -1.635857 11.580332 0.485811 44 1 0 -0.933758 11.037846 4.901428 45 1 0 -0.172733 10.050789 6.169870 46 1 0 -0.412621 6.478402 3.654136 47 1 0 -2.188515 6.461716 3.609469 48 1 0 -1.281071 7.383851 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824972 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662370 4.225984 4.799451 0.000000 5 N 5.454538 3.842763 5.507808 2.825747 0.000000 6 N 5.983011 5.145354 6.084673 3.062235 1.348069 7 N 7.641310 5.263401 5.407592 4.435014 2.188806 8 N 2.555611 5.213269 7.461665 2.802783 4.380571 9 N 9.344182 12.639845 13.287750 9.062448 10.175912 10 C 7.256625 5.793934 5.982909 4.014408 2.081751 11 C 6.585819 3.959067 5.071967 3.760737 1.345452 12 C 4.073019 2.988925 5.801833 2.416362 1.449382 13 C 4.022400 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722943 3.832242 5.625978 2.926276 5.026780 16 C 1.734530 4.172445 7.185792 2.959168 4.270183 17 C 1.717148 6.250091 9.558296 5.018087 5.936988 18 C 2.539682 6.280588 8.835222 4.121771 5.351785 19 C 8.189205 11.526041 12.383218 8.033198 9.180736 20 C 3.984725 7.574063 9.560231 4.805094 6.063671 21 C 4.697107 8.643138 10.905229 6.122874 7.053148 22 C 6.072069 9.875638 11.720674 7.011824 7.963783 23 C 6.755770 10.156482 11.324560 6.812851 8.006246 24 C 6.293483 9.271642 10.038029 5.661790 7.151371 25 C 4.977497 7.949632 9.082791 4.524186 6.127922 26 C 5.240015 2.369647 3.620210 2.355026 2.963591 27 C 6.417387 3.621397 2.346265 2.649522 3.586775 28 C 7.575362 4.072701 1.343409 4.035244 4.585396 29 C 7.800294 3.615524 2.349150 4.945869 5.056262 30 C 6.866670 2.344419 3.607334 4.794238 4.632931 31 C 5.546907 1.353764 4.062536 3.678430 3.622236 32 H 8.060431 6.868061 6.608911 4.737078 3.123005 33 H 6.736560 3.340919 4.872381 4.247040 2.134494 34 H 4.172151 4.769329 5.748815 0.974185 3.198327 35 H 2.833384 2.248354 6.201320 3.358069 4.124226 36 H 2.453231 7.153030 10.636124 6.081889 6.862617 37 H 4.418211 8.633273 11.409595 6.617677 7.298916 38 H 6.771838 10.729845 12.762298 8.032219 8.812251 39 H 7.120622 9.730705 9.903474 5.851737 7.482049 40 H 4.918027 7.347193 8.086013 3.675568 5.629788 41 H 6.583251 4.511924 2.586328 2.261894 3.715157 42 H 8.832764 4.506222 2.588271 5.988722 6.018588 43 H 7.288748 2.556385 4.508353 5.760336 5.363473 44 H 4.097078 2.295555 6.134618 3.359190 2.079397 45 H 3.530490 3.835712 6.740343 2.707855 2.047267 46 H 4.207418 4.673343 5.547145 2.579952 5.133468 47 H 3.480989 4.402054 6.595015 3.917282 5.940507 48 H 4.618754 3.530187 4.882205 3.304292 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473440 6.435977 0.000000 9 N 9.216450 11.328417 7.629033 0.000000 10 C 1.319505 1.359532 5.760560 10.020725 0.000000 11 C 2.201843 1.320244 5.657563 11.368122 2.088465 12 C 2.434378 3.602291 3.347289 10.005262 3.473905 13 C 3.282046 4.362159 2.970701 10.018713 4.255712 14 C 4.613882 5.856262 2.477866 10.049936 5.710588 15 C 5.707377 6.851363 3.165274 10.352106 6.720544 16 C 4.743013 6.424456 1.301486 8.885931 6.002170 17 C 6.090673 8.070384 2.308050 7.753285 7.407904 18 C 5.294601 7.395848 1.381209 6.860331 6.601800 19 C 8.289477 10.453563 6.488479 1.157837 9.175846 20 C 5.682163 7.908259 2.466498 5.386131 6.914798 21 C 6.598050 8.843884 3.731612 4.830843 7.795094 22 C 7.319666 9.573963 4.876956 3.508105 8.414755 23 C 7.231949 9.452649 5.082730 2.596118 8.233779 24 C 6.405781 8.581893 4.250847 3.508976 7.402494 25 C 5.575098 7.767201 2.869439 4.832544 6.698429 26 C 3.972937 4.258241 4.435563 11.375908 4.570068 27 C 4.316513 4.308022 5.219143 11.591242 4.643499 28 C 5.381814 4.839930 6.567650 12.920573 5.459665 29 C 6.074518 5.303195 7.225240 13.982822 6.140639 30 C 5.835844 5.258895 6.684635 13.812732 6.084573 31 C 4.852361 4.754642 5.348545 12.571424 5.347474 32 H 2.099454 2.151859 6.391963 9.754049 1.080675 33 H 3.230116 2.150396 6.131997 12.297833 3.149647 34 H 3.202235 4.960399 1.985895 8.184150 4.322198 35 H 5.108403 6.104105 3.321250 10.944203 6.143618 36 H 6.966837 8.969650 3.350733 7.705713 8.273151 37 H 6.967390 9.163699 4.068525 5.637039 8.189656 38 H 8.153267 10.391097 5.836385 3.486783 9.220623 39 H 6.658785 8.728112 4.893580 3.488468 7.534000 40 H 5.153594 7.237610 2.520650 5.648570 6.247208 41 H 4.114010 4.384577 4.988238 10.816160 4.448953 42 H 7.011316 6.010294 8.300431 14.993492 6.949074 43 H 6.632546 5.939058 7.431597 14.704137 6.858797 44 H 3.263232 3.972657 4.035493 10.906224 4.128664 45 H 2.518331 4.195766 2.731547 9.136642 3.753642 46 H 5.580336 6.866376 2.969358 9.614830 6.580055 47 H 6.621919 7.852566 3.465341 10.532008 7.697610 48 H 6.029984 6.830433 4.170208 11.310405 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956691 2.519005 1.506616 2.483366 17 C 7.215617 4.762421 4.811301 3.914166 4.678153 18 C 6.677824 4.354930 4.269540 3.669998 4.344965 19 C 10.407914 8.932839 8.938998 8.923502 9.256176 20 C 7.403235 5.333033 5.288326 4.936961 5.476364 21 C 8.391747 6.365246 6.524820 6.143528 6.766196 22 C 9.277793 7.445271 7.594949 7.343102 7.880541 23 C 9.278787 7.635922 7.630122 7.537700 7.919511 24 C 8.396222 6.804079 6.609809 6.600682 6.860301 25 C 7.412595 5.606965 5.352712 5.237719 5.549587 26 C 3.204915 2.506327 1.524001 2.531157 3.007157 27 C 3.587849 3.567804 2.536758 3.624012 3.676452 28 C 4.217586 4.697861 3.806900 4.769330 4.685514 29 C 4.521862 5.053484 4.347885 5.121483 5.139298 30 C 4.218852 4.367512 3.843107 4.414574 4.681712 31 C 3.563529 3.090530 2.553902 3.112150 3.644763 32 H 3.131930 4.459647 5.181407 6.616779 7.566024 33 H 1.081521 2.857831 3.534896 4.811595 5.839044 34 H 4.335964 2.641031 1.931135 2.514720 3.078166 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138705 5.719253 5.869319 4.950119 5.679211 37 H 8.627240 6.511635 6.807037 6.303957 7.043403 38 H 10.116554 8.304745 8.554906 8.274613 8.861835 39 H 8.650962 7.269099 6.959470 7.081227 7.203091 40 H 6.859401 5.126829 4.640985 4.613299 4.772106 41 H 3.896890 3.818954 2.739077 3.875388 3.820022 42 H 5.345478 6.098430 5.430804 6.173393 6.108631 43 H 4.874331 5.044108 4.688132 5.085062 5.398929 44 H 2.738727 1.091277 2.188682 2.812187 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997292 4.197186 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722536 1.400320 26 C 3.861077 6.236524 5.759899 10.323079 6.779288 27 C 4.887446 7.253955 6.587899 10.602166 7.421273 28 C 6.137512 8.538919 7.937884 11.949958 8.802698 29 C 6.574839 8.974082 8.561758 12.972716 9.575969 30 C 5.854058 8.178059 7.946994 12.753240 9.093316 31 C 4.505955 6.812635 6.585396 11.492657 7.752482 32 H 6.796835 8.031570 7.134223 9.002470 7.239997 33 H 5.689141 7.595928 7.198524 11.306359 8.075366 34 H 2.495763 4.251778 3.235776 7.130283 3.835121 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735483 2.724586 4.588733 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879293 4.636430 2.673536 3.405708 40 H 3.775724 4.026673 2.685353 4.598118 2.150419 41 H 4.926014 7.182854 6.340641 9.870759 6.988759 42 H 7.640072 10.040853 9.639956 13.998119 10.649516 43 H 6.487421 8.717764 8.630200 13.626610 9.850529 44 H 3.344537 5.071106 4.942029 9.817074 6.063135 45 H 2.570080 3.922047 3.504006 8.052638 4.427773 46 H 2.756712 4.791878 4.175177 8.555603 5.069970 47 H 2.695439 4.495027 4.396457 9.427603 5.581909 48 H 3.437629 5.711877 5.399776 10.230768 6.521889 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039257 9.088209 9.051444 7.958924 6.743598 27 C 8.741848 9.660650 9.427681 8.221730 7.128755 28 C 10.123723 11.046639 10.796265 9.572115 8.499442 29 C 10.855940 11.877904 11.756401 10.590686 9.437942 30 C 10.305145 11.424349 11.464042 10.394477 9.156300 31 C 8.941869 10.082102 10.177197 9.156407 7.889071 32 H 8.037844 8.492140 8.202452 7.416549 6.901009 33 H 9.087109 10.060653 10.124605 9.229607 8.163942 34 H 5.159268 6.045106 5.876344 4.760291 3.578648 35 H 6.797744 8.069431 8.394879 7.546080 6.169955 36 H 2.925085 4.245389 5.260856 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134843 8.768149 7.507100 6.515329 42 H 11.935328 12.947745 12.800233 11.615207 10.482610 43 H 11.012028 12.183271 12.308786 11.288474 10.018318 44 H 7.008958 8.169720 8.489856 7.733284 6.498604 45 H 5.362453 6.454202 6.740770 6.028630 4.845950 46 H 6.426885 7.412549 7.281925 6.126516 4.895041 47 H 6.781601 7.935089 8.076580 7.110877 5.798628 48 H 7.826543 8.927461 8.917179 7.806464 6.524518 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469486 6.254177 7.026249 7.080645 33 H 3.040260 3.527258 3.895286 3.877555 3.430225 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969122 5.020733 4.064974 36 H 7.287517 8.327881 9.606341 10.008024 9.165487 37 H 8.326403 9.167678 10.531425 11.147415 10.472934 38 H 10.061824 10.679233 12.065375 12.865158 12.364982 39 H 8.196464 8.277227 9.579741 10.692846 10.636806 40 H 5.934666 6.204096 7.555356 8.545923 8.357385 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348277 3.695844 4.802800 5.519168 5.292191 47 H 4.008168 4.731925 5.658275 5.991893 5.437162 48 H 2.668166 3.178418 3.940009 4.283146 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950621 4.913433 0.000000 35 H 2.795592 7.125434 4.725420 3.519427 0.000000 36 H 7.804257 8.852267 8.521369 5.292200 5.201298 37 H 9.091297 8.502408 9.252787 5.687996 6.804479 38 H 11.009239 9.259717 10.901121 7.068903 8.938571 39 H 9.471163 7.452819 9.514763 5.040343 8.089234 40 H 7.146297 6.508933 7.576542 2.788324 5.628603 41 H 3.371775 5.127277 4.112862 3.184805 4.515874 42 H 3.388295 7.785679 4.639518 6.936892 6.027644 43 H 2.134419 7.874711 3.947428 6.557148 4.532977 44 H 2.797411 5.164552 2.698690 3.628772 2.582696 45 H 4.098318 4.601373 3.800510 2.523088 3.094030 46 H 4.289823 7.314883 6.172595 2.630097 3.062831 47 H 4.443122 8.542946 6.760334 3.901376 2.515376 48 H 3.113504 7.776569 5.645937 3.729999 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305743 0.000000 38 H 4.709719 2.464664 0.000000 39 H 6.293381 4.959748 4.301510 0.000000 40 H 4.752438 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869254 10.176430 7.457833 5.543133 42 H 11.070233 12.230511 13.939297 11.678470 9.571299 43 H 9.653197 11.093994 13.090601 11.585150 9.263817 44 H 5.957482 7.007629 8.972100 8.262079 6.071138 45 H 4.828153 5.471284 7.275485 6.600995 4.537765 46 H 5.804953 6.862502 8.439983 6.354655 4.009974 47 H 5.388636 6.970194 8.868769 7.527544 5.132592 48 H 6.710736 8.106134 9.919328 8.072205 5.681495 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962650 4.503876 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524325 6.482475 6.128970 4.755612 4.375890 47 H 4.897003 6.912710 6.021868 4.917778 4.847729 48 H 3.518095 5.185994 4.624892 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115522697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000027 0.000018 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1360 256. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000110 -0.000003371 -0.000001372 2 9 -0.000000972 -0.000001383 -0.000000302 3 9 0.000001259 0.000003253 0.000001047 4 8 0.000000573 0.000000961 0.000000219 5 7 -0.000002072 0.000000611 0.000001250 6 7 -0.000002376 0.000001590 0.000001198 7 7 -0.000002810 0.000002300 0.000002064 8 7 0.000000795 -0.000000828 -0.000000774 9 7 0.000001267 0.000001253 0.000000175 10 6 -0.000002979 0.000002545 0.000001879 11 6 -0.000002790 0.000001350 0.000001510 12 6 -0.000001408 -0.000000149 0.000000345 13 6 -0.000000204 -0.000000061 -0.000000042 14 6 0.000000567 -0.000001133 -0.000000700 15 6 0.000002023 -0.000000840 -0.000000978 16 6 0.000000434 -0.000001708 -0.000000923 17 6 -0.000000072 -0.000002931 -0.000001368 18 6 0.000000301 -0.000001686 -0.000000811 19 6 0.000000936 0.000000748 -0.000000184 20 6 0.000000602 -0.000001092 -0.000000592 21 6 0.000000049 -0.000001714 -0.000000617 22 6 0.000000360 -0.000001170 -0.000000617 23 6 0.000001027 0.000000074 -0.000000220 24 6 0.000001489 0.000000709 0.000000108 25 6 0.000001366 0.000000113 -0.000000395 26 6 -0.000000003 0.000000540 0.000000205 27 6 0.000000630 0.000001669 0.000000532 28 6 0.000000685 0.000002129 0.000000696 29 6 0.000000187 0.000001404 0.000000578 30 6 -0.000000358 0.000000210 0.000000224 31 6 -0.000000488 -0.000000207 0.000000037 32 1 -0.000003102 0.000003167 0.000002300 33 1 -0.000002853 0.000000999 0.000001161 34 1 0.000000528 0.000000575 0.000000182 35 1 0.000000207 -0.000001879 -0.000000870 36 1 -0.000000023 -0.000003674 -0.000001627 37 1 -0.000000438 -0.000002644 -0.000001033 38 1 -0.000000148 -0.000001580 -0.000000668 39 1 0.000001911 0.000001715 0.000000118 40 1 0.000001636 0.000000633 -0.000000290 41 1 0.000001022 0.000002242 0.000000694 42 1 0.000000280 0.000001782 0.000000693 43 1 -0.000000749 -0.000000384 0.000000070 44 1 -0.000002049 -0.000000959 0.000000178 45 1 -0.000001635 -0.000000671 0.000000239 46 1 0.000002540 -0.000000205 -0.000000837 47 1 0.000002553 -0.000001716 -0.000001537 48 1 0.000002191 -0.000000586 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000105 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 3.18D-12 DEPred=-1.60D-11 R=-1.99D-01 Trust test=-1.99D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 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 --- 0.00092 0.00218 0.00300 0.00369 0.00697 Eigenvalues --- 0.00874 0.01003 0.01309 0.01534 0.01650 Eigenvalues --- 0.01758 0.01837 0.01931 0.02092 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02201 0.02206 Eigenvalues --- 0.02209 0.02213 0.02232 0.02234 0.02244 Eigenvalues --- 0.02268 0.02272 0.02293 0.02312 0.02443 Eigenvalues --- 0.02490 0.02792 0.03115 0.03898 0.04570 Eigenvalues --- 0.04905 0.05097 0.05399 0.05475 0.05580 Eigenvalues --- 0.05667 0.06037 0.06666 0.06867 0.07612 Eigenvalues --- 0.07899 0.08451 0.08767 0.09540 0.12776 Eigenvalues --- 0.14961 0.15567 0.15952 0.15965 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16012 0.16012 Eigenvalues --- 0.16038 0.16045 0.16243 0.17181 0.17558 Eigenvalues --- 0.18873 0.20155 0.21884 0.22065 0.22119 Eigenvalues --- 0.22702 0.22983 0.23389 0.23738 0.24212 Eigenvalues --- 0.24663 0.24772 0.24933 0.24954 0.25018 Eigenvalues --- 0.25127 0.25762 0.25986 0.26635 0.27516 Eigenvalues --- 0.28471 0.29407 0.29847 0.30697 0.31592 Eigenvalues --- 0.33236 0.34276 0.34440 0.34600 0.34649 Eigenvalues --- 0.34735 0.34905 0.35017 0.35443 0.35463 Eigenvalues --- 0.35497 0.35514 0.35551 0.35597 0.35693 Eigenvalues --- 0.35712 0.35860 0.36114 0.36383 0.37977 Eigenvalues --- 0.39101 0.39600 0.40237 0.42351 0.42582 Eigenvalues --- 0.43189 0.43930 0.45840 0.46213 0.46601 Eigenvalues --- 0.46964 0.47152 0.47377 0.47523 0.47723 Eigenvalues --- 0.48082 0.49498 0.50463 0.52203 0.52456 Eigenvalues --- 0.53230 0.53692 0.54221 0.56469 0.60119 Eigenvalues --- 0.65052 0.68679 1.30907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.70637055D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26955 0.73045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 0.00000 -0.00000 2.63589 R45 2.61999 0.00000 -0.00000 0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 0.00000 1.92601 A43 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11080 0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 -0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 0.00000 -0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A59 2.10123 0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 0.00000 -0.00000 0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 -0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 0.00000 -0.00000 2.06838 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0.00000 0.00000 -0.03164 D79 -0.01162 -0.00000 0.00000 -0.00000 0.00000 -0.01162 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13208 -0.00000 -0.00000 -0.00000 -0.00000 -3.13208 D82 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D83 0.00820 -0.00000 -0.00000 -0.00000 -0.00000 0.00820 D84 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 -0.00000 0.00000 -0.00000 0.00696 D86 3.13921 0.00000 -0.00000 0.00000 0.00000 3.13921 D87 -3.11613 0.00000 -0.00000 0.00000 -0.00000 -3.11613 D88 0.01611 -0.00000 -0.00000 0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 -0.00000 0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 -0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D94 0.00258 -0.00000 0.00000 -0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 -0.00000 0.00000 -0.00455 D96 3.14040 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.864838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944594 6.662038 2 9 0 -2.015806 10.801284 2.890773 3 9 0 2.345737 9.537569 -0.061196 4 8 0 1.107305 8.410627 4.436695 5 7 0 1.135654 11.166834 5.059073 6 7 0 2.180006 10.896477 5.867482 7 7 0 2.709475 12.546082 4.417485 8 7 0 -0.482222 7.355793 6.490058 9 7 0 3.711461 4.228866 12.043211 10 6 0 3.096598 11.747733 5.447583 11 6 0 1.470259 12.146276 4.199437 12 6 0 -0.086473 10.391518 5.136533 13 6 0 -0.045270 9.172132 4.180291 14 6 0 -1.329638 8.305972 4.364293 15 6 0 -1.301535 7.077268 3.445359 16 6 0 -1.462141 7.859050 5.796981 17 6 0 -2.194856 7.254594 8.033993 18 6 0 -0.875715 7.013208 7.768938 19 6 0 2.937658 4.701854 11.323420 20 6 0 0.107756 6.425902 8.697055 21 6 0 -0.142617 6.375342 10.074514 22 6 0 0.779785 5.807977 10.939364 23 6 0 1.975777 5.288815 10.429600 24 6 0 2.242279 5.341798 9.057277 25 6 0 1.310331 5.908241 8.200327 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172717 9.356784 1.962736 28 6 0 1.261829 9.847916 0.669266 29 6 0 0.281017 10.645957 0.102856 30 6 0 -0.835393 10.960055 0.871438 31 6 0 -0.924256 10.467951 2.162705 32 1 0 4.075245 11.798979 5.903084 33 1 0 0.787099 12.529967 3.453943 34 1 0 0.981001 7.981516 5.302112 35 1 0 -2.195645 8.925360 4.117015 36 1 0 -2.751482 7.049392 8.936277 37 1 0 -1.056484 6.797112 10.478919 38 1 0 0.584934 5.771925 12.005124 39 1 0 3.171378 4.938495 8.670653 40 1 0 1.505971 5.946975 7.135028 41 1 0 1.964457 8.741301 2.369787 42 1 0 0.393639 11.009104 -0.911518 43 1 0 -1.635853 11.580351 0.485821 44 1 0 -0.933743 11.037850 4.901432 45 1 0 -0.172726 10.050783 6.169871 46 1 0 -0.412648 6.478406 3.654120 47 1 0 -2.188542 6.461733 3.609465 48 1 0 -1.281101 7.383869 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454569 3.842766 5.507809 2.825746 0.000000 6 N 5.983038 5.145357 6.084678 3.062236 1.348069 7 N 7.641342 5.263407 5.407591 4.435009 2.188806 8 N 2.555611 5.213265 7.461663 2.802779 4.380556 9 N 9.344183 12.639833 13.287746 9.062441 10.175872 10 C 7.256653 5.793938 5.982914 4.014406 2.081751 11 C 6.585851 3.959073 5.071963 3.760732 1.345452 12 C 4.073050 2.988925 5.801832 2.416362 1.449382 13 C 4.022412 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883041 2.440264 3.839911 15 C 3.722924 3.832237 5.625976 2.926278 5.026780 16 C 1.734530 4.172449 7.185792 2.959168 4.270186 17 C 1.717148 6.250102 9.558297 5.018091 5.937009 18 C 2.539683 6.280591 8.835222 4.121771 5.351784 19 C 8.189206 11.526031 12.383214 8.033192 9.180699 20 C 3.984725 7.574061 9.560230 4.805092 6.063657 21 C 4.697106 8.643144 10.905237 6.122883 7.053157 22 C 6.072069 9.875639 11.720681 7.011830 7.963781 23 C 6.755771 10.156474 11.324556 6.812846 8.006215 24 C 6.293485 9.271626 10.038015 5.661772 7.151315 25 C 4.977499 7.949617 9.082777 4.524167 6.127870 26 C 5.240025 2.369646 3.620210 2.355026 2.963592 27 C 6.417392 3.621397 2.346265 2.649522 3.586776 28 C 7.575367 4.072701 1.343409 4.035244 4.585397 29 C 7.800302 3.615524 2.349150 4.945868 5.056264 30 C 6.866681 2.344419 3.607334 4.794238 4.632933 31 C 5.546920 1.353764 4.062536 3.678430 3.622239 32 H 8.060457 6.868066 6.608919 4.737077 3.123005 33 H 6.736594 3.340925 4.872371 4.247034 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198318 35 H 2.833386 2.248355 6.201322 3.358069 4.124225 36 H 2.453231 7.153043 10.636126 6.081895 6.862643 37 H 4.418209 8.633287 11.409612 6.617696 7.298950 38 H 6.771837 10.729850 12.762310 8.032231 8.812262 39 H 7.120624 9.730682 9.903451 5.851709 7.481971 40 H 4.918030 7.347171 8.085988 3.675530 5.629712 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832772 4.506222 2.588272 5.988721 6.018590 43 H 7.288761 2.556385 4.508353 5.760336 5.363476 44 H 4.097116 2.295555 6.134616 3.359190 2.079397 45 H 3.530523 3.835711 6.740344 2.707857 2.047267 46 H 4.207400 4.673338 5.547138 2.579953 5.133468 47 H 3.480957 4.402052 6.595014 3.917284 5.940507 48 H 4.618737 3.530179 4.882206 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473421 6.435960 0.000000 9 N 9.216400 11.328360 7.629034 0.000000 10 C 1.319505 1.359532 5.760541 10.020665 0.000000 11 C 2.201843 1.320244 5.657548 11.368076 2.088464 12 C 2.434378 3.602291 3.347278 10.005237 3.473904 13 C 3.282047 4.362158 2.970696 10.018703 4.255712 14 C 4.613881 5.856261 2.477868 10.049938 5.710587 15 C 5.707378 6.851362 3.165287 10.352129 6.720545 16 C 4.743013 6.424458 1.301486 8.885932 6.002169 17 C 6.090690 8.070405 2.308050 7.753286 7.407922 18 C 5.294596 7.395845 1.381209 6.860332 6.601794 19 C 8.289430 10.453512 6.488479 1.157837 9.175791 20 C 5.682143 7.908240 2.466498 5.386131 6.914776 21 C 6.598058 8.843892 3.731614 4.830843 7.795100 22 C 7.319661 9.573957 4.876958 3.508104 8.414747 23 C 7.231909 9.452606 5.082731 2.596118 8.233733 24 C 6.405711 8.581821 4.250847 3.508976 7.402416 25 C 5.575033 7.767137 2.869438 4.832544 6.698359 26 C 3.972941 4.258242 4.435560 11.375899 4.570071 27 C 4.316518 4.308021 5.219141 11.591236 4.643503 28 C 5.381819 4.839930 6.567648 12.920567 5.459670 29 C 6.074523 5.303198 7.225238 13.982814 6.140645 30 C 5.835849 5.258899 6.684633 13.812722 6.084579 31 C 4.852365 4.754646 5.348542 12.571414 5.347479 32 H 2.099454 2.151859 6.391943 9.753979 1.080675 33 H 3.230116 2.150396 6.131985 12.297792 3.149647 34 H 3.202226 4.960388 1.985891 8.184144 4.322187 35 H 5.108401 6.104106 3.321249 10.944201 6.143618 36 H 6.966861 8.969678 3.350733 7.705714 8.273176 37 H 6.967426 9.163737 4.068528 5.637038 8.189694 38 H 8.153278 10.391108 5.836387 3.486782 9.220633 39 H 6.658688 8.728010 4.893579 3.488468 7.533889 40 H 5.153500 7.237518 2.520648 5.648570 6.247108 41 H 4.114014 4.384573 4.988236 10.816155 4.448955 42 H 7.011322 6.010297 8.300430 14.993484 6.949081 43 H 6.632551 5.939065 7.431595 14.704127 6.858804 44 H 3.263231 3.972658 4.035485 10.906199 4.128664 45 H 2.518330 4.195766 2.731533 9.136616 3.753641 46 H 5.580338 6.866372 2.969376 9.614861 6.580055 47 H 6.621919 7.852565 3.465356 10.532037 7.697609 48 H 6.029987 6.830433 4.170219 11.310430 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956695 2.519007 1.506616 2.483366 17 C 7.215639 4.762441 4.811309 3.914166 4.678144 18 C 6.677823 4.354932 4.269541 3.669999 4.344970 19 C 10.407873 8.932816 8.938990 8.923505 9.256198 20 C 7.403220 5.333025 5.288323 4.936962 5.476376 21 C 8.391757 6.365255 6.524828 6.143531 6.766202 22 C 9.277790 7.445273 7.594953 7.343106 7.880552 23 C 9.278753 7.635903 7.630114 7.537703 7.919531 24 C 8.396163 6.804042 6.609791 6.600684 6.860328 25 C 7.412542 5.606930 5.352693 5.237720 5.549612 26 C 3.204914 2.506327 1.524001 2.531157 3.007154 27 C 3.587845 3.567804 2.536758 3.624012 3.676451 28 C 4.217584 4.697860 3.806900 4.769331 4.685511 29 C 4.521862 5.053484 4.347885 5.121483 5.139294 30 C 4.218855 4.367511 3.843107 4.414575 4.681708 31 C 3.563531 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459646 5.181408 6.616778 7.566025 33 H 1.081521 2.857832 3.534894 4.811595 5.839040 34 H 4.335953 2.641027 1.931134 2.514722 3.078176 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138733 5.719277 5.869328 4.950118 5.679199 37 H 8.627276 6.511664 6.807054 6.303961 7.043402 38 H 10.116566 8.304755 8.554915 8.274617 8.861843 39 H 8.650878 7.269047 6.959443 7.081227 7.203124 40 H 6.859323 5.126775 4.640954 4.613298 4.772139 41 H 3.896885 3.818954 2.739077 3.875388 3.820022 42 H 5.345478 6.098430 5.430804 6.173394 6.108628 43 H 4.874335 5.044108 4.688132 5.085063 5.398925 44 H 2.738729 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997288 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759900 10.323071 6.779286 27 C 4.887446 7.253959 6.587899 10.602160 7.421272 28 C 6.137512 8.538922 7.937884 11.949952 8.802696 29 C 6.574840 8.974087 8.561759 12.972709 9.575968 30 C 5.854060 8.178067 7.946996 12.753232 9.093314 31 C 4.505957 6.812644 6.585397 11.492648 7.752480 32 H 6.796834 8.031586 7.134215 9.002407 7.239972 33 H 5.689145 7.595951 7.198525 11.306323 8.075354 34 H 2.495764 4.251783 3.235776 7.130277 3.835118 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817968 2.735479 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926013 7.182856 6.340640 9.870755 6.988758 42 H 7.640074 10.040858 9.639957 13.998112 10.649514 43 H 6.487424 8.717772 8.630203 13.626601 9.850527 44 H 3.344544 5.071131 4.942034 9.817053 6.063129 45 H 2.570084 3.922070 3.504008 8.052614 4.427764 46 H 2.756713 4.791871 4.175186 8.555633 5.069988 47 H 2.695438 4.495011 4.396460 9.427630 5.581922 48 H 3.437629 5.711869 5.399781 10.230791 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088213 9.051438 7.958908 6.743582 27 C 8.741856 9.660656 9.427676 8.221715 7.128740 28 C 10.123731 11.046645 10.796261 9.572101 8.499427 29 C 10.855947 11.877909 11.756396 10.590671 9.437928 30 C 10.305151 11.424352 11.464035 10.394462 9.156286 31 C 8.941875 10.082105 10.177190 9.156392 7.889056 32 H 8.037850 8.492130 8.202399 7.416460 6.900932 33 H 9.087119 10.060652 10.124576 9.229554 8.163895 34 H 5.159277 6.045111 5.876339 4.760273 3.578628 35 H 6.797743 8.069430 8.394877 7.546077 6.169953 36 H 2.925082 4.245387 5.260858 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330687 9.134850 8.768145 7.507085 6.515313 42 H 11.935335 12.947750 12.800228 11.615193 10.482597 43 H 11.012034 12.183273 12.308779 11.288459 10.018305 44 H 7.008968 8.169722 8.489838 7.733251 6.498574 45 H 5.362463 6.454203 6.740749 6.028590 4.845911 46 H 6.426897 7.412567 7.281953 6.126551 4.895074 47 H 6.781603 7.935098 8.076605 7.110914 5.798663 48 H 7.826551 8.927473 8.917200 7.806490 6.524541 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469491 6.254184 7.026257 7.080652 33 H 3.040256 3.527250 3.895278 3.877550 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020735 4.064977 36 H 7.287525 8.327886 9.606345 10.008030 9.165496 37 H 8.326420 9.167696 10.531442 11.147431 10.472950 38 H 10.061833 10.679245 12.065387 12.865168 12.364990 39 H 8.196439 8.277202 9.579717 10.692823 10.636783 40 H 5.934639 6.204068 7.555331 8.545899 8.357363 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348272 3.695838 4.802793 5.519160 5.292183 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668165 3.178419 3.940009 4.283143 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950610 4.913423 0.000000 35 H 2.795594 7.125433 4.725422 3.519428 0.000000 36 H 7.804267 8.852290 8.521399 5.292205 5.201298 37 H 9.091313 8.502446 9.252822 5.688013 6.804481 38 H 11.009247 9.259727 10.901133 7.068913 8.938570 39 H 9.471139 7.452694 9.514688 5.040317 8.089230 40 H 7.146273 6.508825 7.576473 2.788285 5.628600 41 H 3.371775 5.127281 4.112853 3.184806 4.515876 42 H 3.388295 7.785688 4.639513 6.936893 6.027647 43 H 2.134419 7.874718 3.947431 6.557148 4.532980 44 H 2.797410 5.164552 2.698691 3.628769 2.582696 45 H 4.098317 4.601372 3.800511 2.523084 3.094026 46 H 4.289817 7.314884 6.172589 2.630109 3.062831 47 H 4.443120 8.542946 6.760332 3.901384 2.515377 48 H 3.113499 7.776573 5.645932 3.730010 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869272 10.176443 7.457808 5.543103 42 H 11.070238 12.230527 13.939307 11.678447 9.571277 43 H 9.653208 11.094010 13.090609 11.585127 9.263797 44 H 5.957511 7.007659 8.972111 8.262032 6.071092 45 H 4.828181 5.471316 7.275497 6.600941 4.537707 46 H 5.804942 6.862506 8.439997 6.354697 4.010017 47 H 5.388615 6.970182 8.868771 7.527591 5.132641 48 H 6.710725 8.106135 9.919337 8.072237 5.681526 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482467 6.128963 4.755613 4.375893 47 H 4.897003 6.912708 6.021866 4.917779 4.847729 48 H 3.518099 5.185991 4.624885 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117851611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000011 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000118 -0.000003236 -0.000001477 2 9 -0.000001037 -0.000001372 -0.000000278 3 9 0.000001234 0.000003280 0.000001057 4 8 0.000000470 0.000000926 0.000000325 5 7 -0.000002291 0.000000908 0.000000914 6 7 -0.000002162 0.000001470 0.000001479 7 7 -0.000003315 0.000002376 0.000001987 8 7 0.000000649 -0.000001043 -0.000000623 9 7 0.000001264 0.000001172 0.000000169 10 6 -0.000002766 0.000002442 0.000001931 11 6 -0.000002652 0.000001382 0.000001385 12 6 -0.000001542 -0.000000378 0.000000312 13 6 -0.000000040 0.000000059 0.000000081 14 6 0.000000668 -0.000001153 -0.000000676 15 6 0.000002041 -0.000000919 -0.000001021 16 6 0.000000301 -0.000001655 -0.000000918 17 6 0.000000132 -0.000002901 -0.000001290 18 6 0.000000458 -0.000001720 -0.000000865 19 6 0.000001023 0.000000777 -0.000000104 20 6 0.000000579 -0.000001059 -0.000000664 21 6 0.000000118 -0.000001659 -0.000000770 22 6 0.000000331 -0.000001099 -0.000000575 23 6 0.000000945 0.000000079 -0.000000163 24 6 0.000001359 0.000000717 -0.000000140 25 6 0.000001283 0.000000085 -0.000000321 26 6 0.000000070 0.000000485 0.000000170 27 6 0.000000608 0.000001686 0.000000562 28 6 0.000000697 0.000002101 0.000000723 29 6 0.000000204 0.000001414 0.000000538 30 6 -0.000000372 0.000000208 0.000000192 31 6 -0.000000412 -0.000000259 0.000000033 32 1 -0.000003060 0.000003182 0.000002346 33 1 -0.000002708 0.000000926 0.000001315 34 1 0.000000555 0.000000644 0.000000052 35 1 0.000000162 -0.000001883 -0.000000883 36 1 -0.000000038 -0.000003678 -0.000001575 37 1 -0.000000424 -0.000002562 -0.000001004 38 1 -0.000000106 -0.000001537 -0.000000658 39 1 0.000001919 0.000001623 0.000000128 40 1 0.000001612 0.000000574 -0.000000246 41 1 0.000000991 0.000002294 0.000000695 42 1 0.000000281 0.000001774 0.000000697 43 1 -0.000000784 -0.000000392 0.000000068 44 1 -0.000001993 -0.000000967 0.000000189 45 1 -0.000001633 -0.000000627 0.000000221 46 1 0.000002507 -0.000000164 -0.000000848 47 1 0.000002549 -0.000001719 -0.000001537 48 1 0.000002204 -0.000000604 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000034 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 8.64D-12 DEPred=-5.86D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 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 0.00225 0.00304 0.00371 0.00695 Eigenvalues --- 0.00839 0.01009 0.01321 0.01371 0.01637 Eigenvalues --- 0.01726 0.01817 0.01925 0.02099 0.02105 Eigenvalues --- 0.02152 0.02160 0.02193 0.02197 0.02200 Eigenvalues --- 0.02211 0.02215 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02282 0.02300 0.02439 Eigenvalues --- 0.02489 0.02781 0.03113 0.03789 0.04543 Eigenvalues --- 0.04811 0.05140 0.05325 0.05391 0.05562 Eigenvalues --- 0.05663 0.05982 0.06673 0.06885 0.07321 Eigenvalues --- 0.07829 0.08495 0.08681 0.09440 0.12564 Eigenvalues --- 0.14802 0.15551 0.15843 0.15960 0.15987 Eigenvalues --- 0.15996 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16014 0.16055 0.16198 0.17178 0.17679 Eigenvalues --- 0.18899 0.19072 0.21855 0.21897 0.22057 Eigenvalues --- 0.22745 0.22967 0.23380 0.23665 0.23992 Eigenvalues --- 0.24619 0.24779 0.24891 0.24923 0.25015 Eigenvalues --- 0.25184 0.25613 0.25924 0.26251 0.27503 Eigenvalues --- 0.28578 0.29475 0.29744 0.30639 0.31392 Eigenvalues --- 0.33162 0.34166 0.34418 0.34507 0.34635 Eigenvalues --- 0.34683 0.34850 0.34953 0.35406 0.35476 Eigenvalues --- 0.35491 0.35513 0.35545 0.35578 0.35675 Eigenvalues --- 0.35708 0.35814 0.36105 0.36327 0.37751 Eigenvalues --- 0.38912 0.39308 0.40136 0.42379 0.42555 Eigenvalues --- 0.43151 0.43846 0.45624 0.45843 0.46321 Eigenvalues --- 0.46658 0.46950 0.47155 0.47470 0.47710 Eigenvalues --- 0.48044 0.49086 0.50422 0.52015 0.52480 Eigenvalues --- 0.53343 0.53707 0.54140 0.56431 0.60049 Eigenvalues --- 0.65036 0.68071 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.51172384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76905 0.23095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.966521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944598 6.662039 2 9 0 -2.015807 10.801281 2.890772 3 9 0 2.345741 9.537571 -0.061194 4 8 0 1.107307 8.410629 4.436696 5 7 0 1.135650 11.166838 5.059072 6 7 0 2.180006 10.896482 5.867478 7 7 0 2.709466 12.546091 4.417483 8 7 0 -0.482221 7.355792 6.490058 9 7 0 3.711457 4.228857 12.043209 10 6 0 3.096594 11.747741 5.447579 11 6 0 1.470251 12.146282 4.199437 12 6 0 -0.086474 10.391518 5.136533 13 6 0 -0.045269 9.172132 4.180292 14 6 0 -1.329636 8.305971 4.364293 15 6 0 -1.301530 7.077266 3.445360 16 6 0 -1.462140 7.859050 5.796981 17 6 0 -2.194855 7.254598 8.033995 18 6 0 -0.875715 7.013209 7.768939 19 6 0 2.937655 4.701846 11.323419 20 6 0 0.107756 6.425901 8.697056 21 6 0 -0.142612 6.375351 10.074516 22 6 0 0.779789 5.807984 10.939365 23 6 0 1.975775 5.288810 10.429600 24 6 0 2.242272 5.341783 9.057275 25 6 0 1.310325 5.908229 8.200326 26 6 0 0.058546 9.665424 2.742075 27 6 0 1.172719 9.356785 1.962737 28 6 0 1.261831 9.847917 0.669267 29 6 0 0.281019 10.645957 0.102856 30 6 0 -0.835392 10.960053 0.871437 31 6 0 -0.924255 10.467949 2.162705 32 1 0 4.075243 11.798989 5.903078 33 1 0 0.787088 12.529972 3.453945 34 1 0 0.981002 7.981517 5.302113 35 1 0 -2.195644 8.925357 4.117013 36 1 0 -2.751480 7.049397 8.936279 37 1 0 -1.056475 6.797130 10.478922 38 1 0 0.584942 5.771939 12.005126 39 1 0 3.171366 4.938471 8.670650 40 1 0 1.505961 5.946955 7.135025 41 1 0 1.964460 8.741303 2.369789 42 1 0 0.393641 11.009103 -0.911518 43 1 0 -1.635853 11.580348 0.485820 44 1 0 -0.933746 11.037848 4.901432 45 1 0 -0.172726 10.050783 6.169871 46 1 0 -0.412642 6.478405 3.654123 47 1 0 -2.188537 6.461729 3.609465 48 1 0 -1.281094 7.383865 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824988 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454565 3.842764 5.507808 2.825747 0.000000 6 N 5.983036 5.145355 6.084674 3.062235 1.348069 7 N 7.641338 5.263403 5.407590 4.435012 2.188806 8 N 2.555611 5.213265 7.461663 2.802780 4.380560 9 N 9.344182 12.639835 13.287746 9.062442 10.175880 10 C 7.256652 5.793935 5.982909 4.014407 2.081751 11 C 6.585846 3.959069 5.071965 3.760735 1.345452 12 C 4.073046 2.988925 5.801832 2.416362 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722927 3.832239 5.625976 2.926278 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270186 17 C 1.717148 6.250100 9.558297 5.018091 5.937007 18 C 2.539682 6.280590 8.835222 4.121772 5.351785 19 C 8.189205 11.526032 12.383214 8.033193 9.180707 20 C 3.984725 7.574061 9.560230 4.805092 6.063660 21 C 4.697107 8.643141 10.905235 6.122880 7.053154 22 C 6.072069 9.875637 11.720679 7.011828 7.963780 23 C 6.755771 10.156475 11.324557 6.812847 8.006222 24 C 6.293484 9.271629 10.038019 5.661776 7.151329 25 C 4.977498 7.949621 9.082781 4.524172 6.127884 26 C 5.240024 2.369647 3.620210 2.355026 2.963591 27 C 6.417391 3.621397 2.346265 2.649522 3.586775 28 C 7.575367 4.072701 1.343409 4.035244 4.585396 29 C 7.800300 3.615524 2.349150 4.945869 5.056263 30 C 6.866679 2.344419 3.607334 4.794238 4.632931 31 C 5.546918 1.353764 4.062536 3.678430 3.622237 32 H 8.060456 6.868063 6.608912 4.737077 3.123005 33 H 6.736588 3.340921 4.872378 4.247038 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198321 35 H 2.833386 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153041 10.636126 6.081894 6.862641 37 H 4.418210 8.633282 11.409606 6.617690 7.298940 38 H 6.771838 10.729847 12.762306 8.032227 8.812257 39 H 7.120623 9.730688 9.903457 5.851716 7.481991 40 H 4.918029 7.347177 8.085995 3.675540 5.629733 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832770 4.506222 2.588272 5.988721 6.018588 43 H 7.288759 2.556385 4.508353 5.760336 5.363474 44 H 4.097109 2.295555 6.134617 3.359190 2.079397 45 H 3.530519 3.835712 6.740343 2.707856 2.047267 46 H 4.207402 4.673339 5.547139 2.579953 5.133468 47 H 3.480962 4.402052 6.595014 3.917283 5.940507 48 H 4.618739 3.530181 4.882205 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473426 6.435964 0.000000 9 N 9.216411 11.328375 7.629034 0.000000 10 C 1.319505 1.359532 5.760547 10.020680 0.000000 11 C 2.201843 1.320244 5.657551 11.368087 2.088465 12 C 2.434378 3.602291 3.347279 10.005241 3.473905 13 C 3.282046 4.362158 2.970696 10.018704 4.255711 14 C 4.613882 5.856262 2.477868 10.049937 5.710588 15 C 5.707378 6.851362 3.165285 10.352125 6.720544 16 C 4.743015 6.424459 1.301486 8.885931 6.002171 17 C 6.090691 8.070404 2.308050 7.753285 7.407922 18 C 5.294600 7.395848 1.381209 6.860332 6.601799 19 C 8.289441 10.453525 6.488479 1.157837 9.175805 20 C 5.682150 7.908246 2.466498 5.386131 6.914784 21 C 6.598056 8.843891 3.731613 4.830843 7.795100 22 C 7.319662 9.573958 4.876957 3.508104 8.414750 23 C 7.231919 9.452618 5.082731 2.596118 8.233746 24 C 6.405729 8.581841 4.250847 3.508976 7.402437 25 C 5.575051 7.767156 2.869439 4.832544 6.698379 26 C 3.972938 4.258240 4.435561 11.375900 4.570069 27 C 4.316514 4.308021 5.219141 11.591237 4.643499 28 C 5.381815 4.839929 6.567648 12.920567 5.459665 29 C 6.074519 5.303195 7.225238 13.982815 6.140640 30 C 5.835845 5.258895 6.684633 13.812723 6.084574 31 C 4.852362 4.754643 5.348542 12.571415 5.347475 32 H 2.099454 2.151859 6.391950 9.753997 1.080675 33 H 3.230116 2.150396 6.131987 12.297801 3.149647 34 H 3.202228 4.960392 1.985892 8.184145 4.322191 35 H 5.108401 6.104105 3.321249 10.944201 6.143617 36 H 6.966861 8.969676 3.350733 7.705714 8.273176 37 H 6.967417 9.163727 4.068527 5.637038 8.189685 38 H 8.153275 10.391105 5.836386 3.486782 9.220631 39 H 6.658713 8.728038 4.893580 3.488468 7.533919 40 H 5.153526 7.237545 2.520649 5.648570 6.247136 41 H 4.114011 4.384574 4.988236 10.816156 4.448953 42 H 7.011317 6.010293 8.300430 14.993485 6.949075 43 H 6.632548 5.939060 7.431595 14.704128 6.858799 44 H 3.263232 3.972657 4.035485 10.906203 4.128664 45 H 2.518331 4.195766 2.731535 9.136619 3.753642 46 H 5.580338 6.866374 2.969372 9.614855 6.580055 47 H 6.621919 7.852565 3.465353 10.532032 7.697609 48 H 6.029985 6.830432 4.170217 11.310425 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483365 17 C 7.215636 4.762438 4.811308 3.914166 4.678145 18 C 6.677825 4.354932 4.269541 3.669999 4.344969 19 C 10.407882 8.932820 8.938991 8.923504 9.256193 20 C 7.403224 5.333026 5.288323 4.936962 5.476374 21 C 8.391754 6.365251 6.524825 6.143530 6.766201 22 C 9.277790 7.445270 7.594951 7.343104 7.880550 23 C 9.278761 7.635906 7.630115 7.537702 7.919527 24 C 8.396179 6.804050 6.609795 6.600683 6.860322 25 C 7.412557 5.606938 5.352698 5.237720 5.549607 26 C 3.204914 2.506327 1.524001 2.531156 3.007155 27 C 3.587847 3.567804 2.536758 3.624012 3.676451 28 C 4.217585 4.697860 3.806900 4.769330 4.685511 29 C 4.521861 5.053484 4.347885 5.121483 5.139295 30 C 4.218852 4.367511 3.843107 4.414575 4.681709 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181407 6.616778 7.566025 33 H 1.081521 2.857832 3.534896 4.811595 5.839042 34 H 4.335957 2.641027 1.931134 2.514722 3.078174 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138730 5.719274 5.869327 4.950119 5.679201 37 H 8.627265 6.511654 6.807049 6.303960 7.043403 38 H 10.116561 8.304750 8.554911 8.274615 8.861842 39 H 8.650900 7.269059 6.959450 7.081228 7.203117 40 H 6.859345 5.126788 4.640963 4.613299 4.772131 41 H 3.896888 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098430 5.430804 6.173394 6.108628 43 H 4.874332 5.044108 4.688132 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759900 10.323072 6.779286 27 C 4.887446 7.253958 6.587899 10.602161 7.421272 28 C 6.137512 8.538922 7.937884 11.949953 8.802697 29 C 6.574840 8.974086 8.561759 12.972710 9.575968 30 C 5.854060 8.178066 7.946995 12.753233 9.093314 31 C 4.505956 6.812642 6.585397 11.492649 7.752480 32 H 6.796836 8.031588 7.134221 9.002424 7.239982 33 H 5.689144 7.595947 7.198525 11.306331 8.075357 34 H 2.495764 4.251783 3.235776 7.130277 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405708 40 H 3.775724 4.026675 2.685353 4.598117 2.150420 41 H 4.926013 7.182856 6.340641 9.870755 6.988758 42 H 7.640073 10.040857 9.639957 13.998113 10.649515 43 H 6.487424 8.717771 8.630202 13.626603 9.850527 44 H 3.344542 5.071126 4.942032 9.817055 6.063129 45 H 2.570084 3.922067 3.504008 8.052617 4.427765 46 H 2.756713 4.791871 4.175184 8.555627 5.069984 47 H 2.695438 4.495013 4.396459 9.427625 5.581919 48 H 3.437629 5.711870 5.399780 10.230786 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088211 9.051439 7.958912 6.743586 27 C 8.741854 9.660654 9.427677 8.221719 7.128744 28 C 10.123728 11.046643 10.796261 9.572104 8.499431 29 C 10.855945 11.877907 11.756396 10.590675 9.437932 30 C 10.305149 11.424350 11.464036 10.394466 9.156289 31 C 8.941872 10.082103 10.177191 9.156395 7.889060 32 H 8.037851 8.492134 8.202414 7.416485 6.900954 33 H 9.087115 10.060651 10.124582 9.229568 8.163908 34 H 5.159274 6.045109 5.876339 4.760277 3.578633 35 H 6.797743 8.069430 8.394877 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134847 8.768146 7.507089 6.515317 42 H 11.935332 12.947748 12.800229 11.615196 10.482601 43 H 11.012032 12.183271 12.308780 11.288462 10.018308 44 H 7.008963 8.169719 8.489840 7.733258 6.498580 45 H 5.362458 6.454200 6.740752 6.028598 4.845920 46 H 6.426895 7.412564 7.281947 6.126543 4.895067 47 H 6.781604 7.935097 8.076600 7.110906 5.798655 48 H 7.826549 8.927470 8.917196 7.806485 6.524536 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469487 6.254178 7.026250 7.080646 33 H 3.040259 3.527255 3.895283 3.877553 3.430224 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287524 8.327885 9.606345 10.008030 9.165495 37 H 8.326414 9.167690 10.531437 11.147426 10.472944 38 H 10.061830 10.679241 12.065383 12.865164 12.364987 39 H 8.196445 8.277209 9.579723 10.692829 10.636789 40 H 5.934646 6.204076 7.555338 8.545906 8.357369 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113002 5.416576 46 H 3.348273 3.695839 4.802794 5.519162 5.292185 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668165 3.178418 3.940008 4.283143 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950613 4.913428 0.000000 35 H 2.795593 7.125433 4.725420 3.519428 0.000000 36 H 7.804266 8.852292 8.521394 5.292205 5.201298 37 H 9.091307 8.502438 9.252810 5.688008 6.804479 38 H 11.009244 9.259726 10.901127 7.068909 8.938570 39 H 9.471145 7.452727 9.514708 5.040324 8.089231 40 H 7.146280 6.508856 7.576493 2.788296 5.628602 41 H 3.371775 5.127277 4.112859 3.184806 4.515875 42 H 3.388295 7.785681 4.639516 6.936893 6.027646 43 H 2.134419 7.874712 3.947429 6.557148 4.532979 44 H 2.797410 5.164552 2.698690 3.628769 2.582695 45 H 4.098318 4.601373 3.800510 2.523084 3.094027 46 H 4.289818 7.314883 6.172592 2.630107 3.062831 47 H 4.443121 8.542946 6.760333 3.901383 2.515376 48 H 3.113500 7.776570 5.645934 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869267 10.176439 7.457815 5.543111 42 H 11.070238 12.230522 13.939303 11.678453 9.571283 43 H 9.653206 11.094004 13.090605 11.585133 9.263802 44 H 5.957506 7.007648 8.972105 8.262042 6.071104 45 H 4.828178 5.471306 7.275491 6.600953 4.537722 46 H 5.804943 6.862506 8.439995 6.354688 4.010007 47 H 5.388618 6.970186 8.868772 7.527581 5.132629 48 H 6.710727 8.106135 9.919335 8.072230 5.681519 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524321 6.482468 6.128964 4.755612 4.375892 47 H 4.897003 6.912708 6.021866 4.917778 4.847729 48 H 3.518097 5.185991 4.624887 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117144849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000023 -0.000003248 -0.000001437 2 9 -0.000001022 -0.000001385 -0.000000289 3 9 0.000001230 0.000003269 0.000001062 4 8 0.000000483 0.000000947 0.000000284 5 7 -0.000002184 0.000000816 0.000001021 6 7 -0.000002254 0.000001528 0.000001410 7 7 -0.000003181 0.000002376 0.000001979 8 7 0.000000665 -0.000001008 -0.000000604 9 7 0.000001245 0.000001215 0.000000148 10 6 -0.000002852 0.000002423 0.000001933 11 6 -0.000002662 0.000001369 0.000001398 12 6 -0.000001530 -0.000000272 0.000000354 13 6 -0.000000041 0.000000005 0.000000050 14 6 0.000000608 -0.000001168 -0.000000709 15 6 0.000002061 -0.000000912 -0.000001038 16 6 0.000000434 -0.000001657 -0.000000859 17 6 0.000000139 -0.000002941 -0.000001334 18 6 0.000000458 -0.000001697 -0.000000895 19 6 0.000001212 0.000000630 0.000000081 20 6 0.000000583 -0.000001072 -0.000000661 21 6 0.000000086 -0.000001685 -0.000000793 22 6 0.000000139 -0.000001055 -0.000000522 23 6 0.000000907 0.000000128 -0.000000274 24 6 0.000001445 0.000000750 -0.000000251 25 6 0.000001237 0.000000153 -0.000000336 26 6 0.000000037 0.000000499 0.000000199 27 6 0.000000609 0.000001688 0.000000545 28 6 0.000000725 0.000002109 0.000000695 29 6 0.000000177 0.000001404 0.000000570 30 6 -0.000000371 0.000000217 0.000000197 31 6 -0.000000420 -0.000000225 0.000000033 32 1 -0.000003068 0.000003182 0.000002343 33 1 -0.000002764 0.000000937 0.000001261 34 1 0.000000538 0.000000629 0.000000094 35 1 0.000000167 -0.000001877 -0.000000878 36 1 -0.000000049 -0.000003672 -0.000001598 37 1 -0.000000421 -0.000002622 -0.000001008 38 1 -0.000000115 -0.000001580 -0.000000630 39 1 0.000001957 0.000001653 0.000000137 40 1 0.000001640 0.000000599 -0.000000221 41 1 0.000001004 0.000002270 0.000000693 42 1 0.000000280 0.000001777 0.000000692 43 1 -0.000000768 -0.000000391 0.000000067 44 1 -0.000001997 -0.000000972 0.000000199 45 1 -0.000001632 -0.000000643 0.000000208 46 1 0.000002506 -0.000000172 -0.000000843 47 1 0.000002543 -0.000001723 -0.000001536 48 1 0.000002195 -0.000000597 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000045 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= 5.00D-12 DEPred=-4.97D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00128 0.00170 0.00291 0.00367 0.00667 Eigenvalues --- 0.00878 0.00997 0.01308 0.01470 0.01650 Eigenvalues --- 0.01732 0.01821 0.01926 0.02097 0.02103 Eigenvalues --- 0.02151 0.02161 0.02193 0.02200 0.02205 Eigenvalues --- 0.02210 0.02214 0.02230 0.02234 0.02243 Eigenvalues --- 0.02269 0.02272 0.02293 0.02299 0.02433 Eigenvalues --- 0.02490 0.02785 0.03114 0.03878 0.04562 Eigenvalues --- 0.04921 0.05114 0.05355 0.05472 0.05562 Eigenvalues --- 0.05667 0.06013 0.06640 0.06906 0.07583 Eigenvalues --- 0.07866 0.08446 0.08743 0.09523 0.12766 Eigenvalues --- 0.15224 0.15576 0.15953 0.15967 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16036 0.16048 0.16257 0.17296 0.17613 Eigenvalues --- 0.18895 0.20046 0.21843 0.22050 0.22085 Eigenvalues --- 0.22838 0.22949 0.23368 0.23697 0.24117 Eigenvalues --- 0.24621 0.24720 0.24929 0.24947 0.25013 Eigenvalues --- 0.25143 0.25760 0.25924 0.26529 0.27607 Eigenvalues --- 0.28600 0.29410 0.29848 0.30701 0.31472 Eigenvalues --- 0.33210 0.33629 0.34285 0.34557 0.34610 Eigenvalues --- 0.34723 0.34867 0.35005 0.35440 0.35469 Eigenvalues --- 0.35500 0.35523 0.35549 0.35593 0.35685 Eigenvalues --- 0.35712 0.35819 0.36117 0.36176 0.37947 Eigenvalues --- 0.39061 0.39545 0.40364 0.42554 0.42586 Eigenvalues --- 0.43181 0.43892 0.45838 0.46173 0.46676 Eigenvalues --- 0.46959 0.47096 0.47187 0.47506 0.47714 Eigenvalues --- 0.48071 0.49504 0.50524 0.52003 0.52678 Eigenvalues --- 0.53371 0.53723 0.54200 0.56447 0.60079 Eigenvalues --- 0.65008 0.68039 1.30743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.11141122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41682 0.58318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 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0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.033006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944604 6.662042 2 9 0 -2.015807 10.801281 2.890771 3 9 0 2.345740 9.537567 -0.061194 4 8 0 1.107308 8.410630 4.436697 5 7 0 1.135651 11.166840 5.059071 6 7 0 2.180005 10.896487 5.867479 7 7 0 2.709468 12.546091 4.417480 8 7 0 -0.482221 7.355793 6.490059 9 7 0 3.711456 4.228851 12.043207 10 6 0 3.096594 11.747744 5.447578 11 6 0 1.470253 12.146282 4.199433 12 6 0 -0.086474 10.391520 5.136533 13 6 0 -0.045269 9.172134 4.180292 14 6 0 -1.329636 8.305972 4.364294 15 6 0 -1.301530 7.077266 3.445362 16 6 0 -1.462140 7.859053 5.796983 17 6 0 -2.194854 7.254603 8.033997 18 6 0 -0.875714 7.013211 7.768940 19 6 0 2.937654 4.701842 11.323417 20 6 0 0.107756 6.425901 8.697056 21 6 0 -0.142616 6.375341 10.074515 22 6 0 0.779785 5.807973 10.939364 23 6 0 1.975775 5.288807 10.429599 24 6 0 2.242276 5.341790 9.057276 25 6 0 1.310329 5.908237 8.200327 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172719 9.356784 1.962737 28 6 0 1.261830 9.847914 0.669267 29 6 0 0.281018 10.645953 0.102855 30 6 0 -0.835393 10.960050 0.871436 31 6 0 -0.924255 10.467948 2.162704 32 1 0 4.075242 11.798993 5.903079 33 1 0 0.787091 12.529969 3.453939 34 1 0 0.981002 7.981519 5.302114 35 1 0 -2.195643 8.925359 4.117014 36 1 0 -2.751479 7.049404 8.936282 37 1 0 -1.056481 6.797114 10.478922 38 1 0 0.584935 5.771921 12.005124 39 1 0 3.171372 4.938484 8.670650 40 1 0 1.505968 5.946970 7.135027 41 1 0 1.964460 8.741302 2.369790 42 1 0 0.393640 11.009099 -0.911519 43 1 0 -1.635853 11.580345 0.485818 44 1 0 -0.933746 11.037850 4.901431 45 1 0 -0.172725 10.050786 6.169871 46 1 0 -0.412643 6.478406 3.654126 47 1 0 -2.188537 6.461730 3.609468 48 1 0 -1.281094 7.383865 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454564 3.842764 5.507809 2.825747 0.000000 6 N 5.983034 5.145356 6.084677 3.062237 1.348069 7 N 7.641336 5.263403 5.407590 4.435011 2.188806 8 N 2.555611 5.213266 7.461663 2.802780 4.380561 9 N 9.344183 12.639836 13.287746 9.062443 10.175885 10 C 7.256650 5.793936 5.982912 4.014408 2.081751 11 C 6.585845 3.959070 5.071963 3.760733 1.345452 12 C 4.073044 2.988925 5.801833 2.416362 1.449382 13 C 4.022410 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722928 3.832238 5.625975 2.926278 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270186 17 C 1.717148 6.250100 9.558297 5.018090 5.937007 18 C 2.539683 6.280591 8.835222 4.121772 5.351787 19 C 8.189206 11.526034 12.383214 8.033193 9.180712 20 C 3.984725 7.574062 9.560229 4.805092 6.063663 21 C 4.697106 8.643145 10.905237 6.122883 7.053163 22 C 6.072069 9.875641 11.720681 7.011830 7.963790 23 C 6.755771 10.156477 11.324556 6.812847 8.006226 24 C 6.293485 9.271628 10.038015 5.661773 7.151327 25 C 4.977499 7.949619 9.082777 4.524168 6.127880 26 C 5.240023 2.369647 3.620210 2.355026 2.963591 27 C 6.417391 3.621397 2.346265 2.649522 3.586776 28 C 7.575366 4.072701 1.343409 4.035244 4.585397 29 C 7.800300 3.615524 2.349150 4.945869 5.056263 30 C 6.866679 2.344419 3.607334 4.794238 4.632932 31 C 5.546918 1.353764 4.062536 3.678430 3.622237 32 H 8.060454 6.868063 6.608916 4.737078 3.123005 33 H 6.736587 3.340921 4.872372 4.247035 2.134494 34 H 4.172156 4.769329 5.748815 0.974185 3.198321 35 H 2.833385 2.248354 6.201321 3.358069 4.124225 36 H 2.453231 7.153041 10.636126 6.081894 6.862640 37 H 4.418210 8.633289 11.409611 6.617695 7.298954 38 H 6.771837 10.729853 12.762310 8.032231 8.812270 39 H 7.120624 9.730684 9.903451 5.851711 7.481985 40 H 4.918030 7.347172 8.085988 3.675532 5.629723 41 H 6.583253 4.511924 2.586328 2.261893 3.715157 42 H 8.832770 4.506222 2.588272 5.988721 6.018588 43 H 7.288759 2.556385 4.508353 5.760336 5.363474 44 H 4.097108 2.295555 6.134617 3.359190 2.079397 45 H 3.530518 3.835712 6.740343 2.707856 2.047267 46 H 4.207404 4.673339 5.547138 2.579953 5.133468 47 H 3.480963 4.402052 6.595013 3.917283 5.940507 48 H 4.618740 3.530180 4.882205 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473429 6.435966 0.000000 9 N 9.216417 11.328380 7.629034 0.000000 10 C 1.319505 1.359532 5.760549 10.020686 0.000000 11 C 2.201843 1.320244 5.657553 11.368091 2.088465 12 C 2.434378 3.602291 3.347281 10.005245 3.473905 13 C 3.282047 4.362157 2.970697 10.018706 4.255712 14 C 4.613882 5.856261 2.477868 10.049937 5.710588 15 C 5.707379 6.851362 3.165284 10.352123 6.720545 16 C 4.743015 6.424458 1.301486 8.885932 6.002171 17 C 6.090690 8.070403 2.308050 7.753286 7.407922 18 C 5.294602 7.395849 1.381209 6.860332 6.601800 19 C 8.289447 10.453530 6.488479 1.157837 9.175810 20 C 5.682152 7.908249 2.466498 5.386131 6.914787 21 C 6.598066 8.843901 3.731614 4.830843 7.795110 22 C 7.319672 9.573969 4.876958 3.508104 8.414761 23 C 7.231924 9.452622 5.082731 2.596118 8.233750 24 C 6.405727 8.581837 4.250846 3.508976 7.402434 25 C 5.575047 7.767151 2.869437 4.832544 6.698374 26 C 3.972940 4.258240 4.435561 11.375901 4.570070 27 C 4.316517 4.308020 5.219141 11.591237 4.643501 28 C 5.381817 4.839929 6.567648 12.920567 5.459668 29 C 6.074521 5.303195 7.225238 13.982816 6.140642 30 C 5.835847 5.258896 6.684633 13.812725 6.084575 31 C 4.852364 4.754643 5.348542 12.571416 5.347477 32 H 2.099454 2.151859 6.391951 9.754003 1.080675 33 H 3.230116 2.150396 6.131988 12.297805 3.149647 34 H 3.202231 4.960392 1.985892 8.184145 4.322192 35 H 5.108402 6.104105 3.321249 10.944202 6.143618 36 H 6.966860 8.969676 3.350733 7.705715 8.273175 37 H 6.967431 9.163743 4.068528 5.637038 8.189700 38 H 8.153288 10.391120 5.836387 3.486782 9.220646 39 H 6.658707 8.728029 4.893578 3.488468 7.533911 40 H 5.153515 7.237532 2.520647 5.648570 6.247124 41 H 4.114014 4.384574 4.988236 10.816156 4.448955 42 H 7.011319 6.010294 8.300430 14.993486 6.949078 43 H 6.632549 5.939060 7.431595 14.704130 6.858800 44 H 3.263231 3.972657 4.035487 10.906206 4.128664 45 H 2.518330 4.195766 2.731538 9.136623 3.753641 46 H 5.580339 6.866373 2.969371 9.614852 6.580056 47 H 6.621921 7.852565 3.465352 10.532029 7.697610 48 H 6.029987 6.830432 4.170217 11.310423 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956695 2.519007 1.506616 2.483366 17 C 7.215636 4.762438 4.811307 3.914166 4.678145 18 C 6.677826 4.354934 4.269541 3.669999 4.344968 19 C 10.407887 8.932824 8.938992 8.923504 9.256191 20 C 7.403227 5.333028 5.288324 4.936962 5.476372 21 C 8.391763 6.365259 6.524829 6.143531 6.766199 22 C 9.277800 7.445277 7.594955 7.343105 7.880548 23 C 9.278765 7.635909 7.630116 7.537702 7.919525 24 C 8.396176 6.804049 6.609793 6.600682 6.860321 25 C 7.412552 5.606935 5.352695 5.237719 5.549606 26 C 3.204913 2.506327 1.524001 2.531156 3.007154 27 C 3.587845 3.567804 2.536758 3.624012 3.676450 28 C 4.217583 4.697861 3.806900 4.769330 4.685511 29 C 4.521860 5.053484 4.347885 5.121483 5.139294 30 C 4.218852 4.367511 3.843107 4.414574 4.681708 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181408 6.616779 7.566026 33 H 1.081521 2.857832 3.534893 4.811594 5.839039 34 H 4.335957 2.641028 1.931134 2.514722 3.078174 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138730 5.719274 5.869327 4.950119 5.679201 37 H 8.627279 6.511665 6.807055 6.303962 7.043400 38 H 10.116574 8.304760 8.554916 8.274617 8.861839 39 H 8.650892 7.269055 6.959446 7.081226 7.203116 40 H 6.859333 5.126780 4.640956 4.613296 4.772132 41 H 3.896886 3.818954 2.739077 3.875388 3.820021 42 H 5.345476 6.098430 5.430804 6.173393 6.108627 43 H 4.874332 5.044108 4.688132 5.085063 5.398925 44 H 2.738728 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997288 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759900 10.323073 6.779286 27 C 4.887445 7.253958 6.587899 10.602161 7.421272 28 C 6.137512 8.538921 7.937884 11.949953 8.802696 29 C 6.574839 8.974086 8.561759 12.972710 9.575968 30 C 5.854059 8.178066 7.946995 12.753234 9.093315 31 C 4.505956 6.812642 6.585397 11.492650 7.752481 32 H 6.796836 8.031587 7.134222 9.002430 7.239984 33 H 5.689144 7.595948 7.198527 11.306334 8.075359 34 H 2.495763 4.251782 3.235776 7.130278 3.835119 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026677 2.685354 4.598117 2.150420 41 H 4.926013 7.182855 6.340640 9.870755 6.988758 42 H 7.640073 10.040857 9.639957 13.998113 10.649515 43 H 6.487423 8.717771 8.630202 13.626604 9.850528 44 H 3.344543 5.071126 4.942034 9.817059 6.063132 45 H 2.570084 3.922067 3.504010 8.052622 4.427768 46 H 2.756713 4.791871 4.175183 8.555624 5.069982 47 H 2.695438 4.495013 4.396458 9.427622 5.581917 48 H 3.437629 5.711870 5.399779 10.230784 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039265 9.088214 9.051439 7.958909 6.743584 27 C 8.741856 9.660656 9.427677 8.221716 7.128741 28 C 10.123731 11.046646 10.796261 9.572101 8.499428 29 C 10.855948 11.877910 11.756397 10.590672 9.437929 30 C 10.305152 11.424354 11.464037 10.394463 9.156287 31 C 8.941876 10.082107 10.177192 9.156393 7.889057 32 H 8.037861 8.492145 8.202419 7.416482 6.900950 33 H 9.087125 10.060660 10.124586 9.229565 8.163903 34 H 5.159277 6.045111 5.876340 4.760275 3.578630 35 H 6.797744 8.069431 8.394877 7.546077 6.169952 36 H 2.925081 4.245387 5.260858 5.279031 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330686 9.134849 8.768146 7.507086 6.515314 42 H 11.935336 12.947751 12.800229 11.615194 10.482598 43 H 11.012036 12.183275 12.308781 11.288460 10.018305 44 H 7.008971 8.169726 8.489844 7.733257 6.498578 45 H 5.362467 6.454208 6.740756 6.028597 4.845918 46 H 6.426892 7.412561 7.281945 6.126542 4.895066 47 H 6.781599 7.935093 8.076597 7.110905 5.798655 48 H 7.826548 8.927468 8.917194 7.806484 6.524535 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254181 7.026253 7.080649 33 H 3.040255 3.527251 3.895279 3.877549 3.430221 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287523 8.327885 9.606344 10.008029 9.165494 37 H 8.326420 9.167696 10.531442 11.147432 10.472951 38 H 10.061835 10.679245 12.065387 12.865169 12.364992 39 H 8.196441 8.277203 9.579718 10.692824 10.636784 40 H 5.934640 6.204069 7.555331 8.545900 8.357363 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348273 3.695839 4.802793 5.519161 5.292184 47 H 4.008167 4.731923 5.658273 5.991891 5.437159 48 H 2.668165 3.178418 3.940008 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950615 4.913426 0.000000 35 H 2.795593 7.125434 4.725420 3.519428 0.000000 36 H 7.804265 8.852290 8.521395 5.292204 5.201298 37 H 9.091314 8.502453 9.252825 5.688013 6.804482 38 H 11.009249 9.259741 10.901140 7.068913 8.938572 39 H 9.471141 7.452719 9.514701 5.040320 8.089230 40 H 7.146274 6.508844 7.576482 2.788288 5.628599 41 H 3.371775 5.127281 4.112854 3.184806 4.515875 42 H 3.388295 7.785684 4.639512 6.936892 6.027646 43 H 2.134419 7.874714 3.947427 6.557148 4.532979 44 H 2.797411 5.164552 2.698692 3.628769 2.582695 45 H 4.098318 4.601372 3.800511 2.523084 3.094028 46 H 4.289817 7.314885 6.172589 2.630106 3.062831 47 H 4.443120 8.542947 6.760331 3.901383 2.515376 48 H 3.113499 7.776572 5.645931 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479668 0.000000 41 H 8.259626 8.869271 10.176443 7.457809 5.543104 42 H 11.070237 12.230528 13.939308 11.678448 9.571277 43 H 9.653206 11.094011 13.090611 11.585129 9.263797 44 H 5.957506 7.007660 8.972115 8.262038 6.071096 45 H 4.828178 5.471318 7.275501 6.600949 4.537714 46 H 5.804943 6.862503 8.439992 6.354687 4.010008 47 H 5.388619 6.970181 8.868767 7.527581 5.132632 48 H 6.710727 8.106133 9.919333 8.072229 5.681519 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524320 6.482467 6.128964 4.755612 4.375892 47 H 4.897002 6.912708 6.021865 4.917778 4.847730 48 H 3.518097 5.185990 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116664442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000010 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2398 624. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000003273 -0.000001441 2 9 -0.000001019 -0.000001375 -0.000000285 3 9 0.000001253 0.000003270 0.000001049 4 8 0.000000492 0.000000939 0.000000293 5 7 -0.000002193 0.000000823 0.000001043 6 7 -0.000002227 0.000001483 0.000001332 7 7 -0.000003151 0.000002418 0.000002018 8 7 0.000000666 -0.000000979 -0.000000606 9 7 0.000001219 0.000001236 0.000000130 10 6 -0.000002851 0.000002415 0.000001918 11 6 -0.000002715 0.000001356 0.000001459 12 6 -0.000001502 -0.000000296 0.000000325 13 6 -0.000000085 0.000000016 0.000000034 14 6 0.000000629 -0.000001135 -0.000000710 15 6 0.000002051 -0.000000907 -0.000001021 16 6 0.000000451 -0.000001693 -0.000000866 17 6 0.000000105 -0.000002950 -0.000001307 18 6 0.000000455 -0.000001680 -0.000000924 19 6 0.000001332 0.000000553 0.000000181 20 6 0.000000590 -0.000001088 -0.000000603 21 6 0.000000096 -0.000001617 -0.000000844 22 6 0.000000118 -0.000000979 -0.000000487 23 6 0.000000845 0.000000160 -0.000000294 24 6 0.000001431 0.000000696 -0.000000350 25 6 0.000001184 0.000000110 -0.000000348 26 6 0.000000033 0.000000503 0.000000183 27 6 0.000000607 0.000001688 0.000000552 28 6 0.000000687 0.000002115 0.000000719 29 6 0.000000196 0.000001408 0.000000558 30 6 -0.000000370 0.000000212 0.000000206 31 6 -0.000000413 -0.000000241 0.000000033 32 1 -0.000003064 0.000003176 0.000002332 33 1 -0.000002774 0.000000965 0.000001264 34 1 0.000000542 0.000000622 0.000000091 35 1 0.000000170 -0.000001878 -0.000000877 36 1 -0.000000039 -0.000003670 -0.000001602 37 1 -0.000000384 -0.000002574 -0.000001004 38 1 -0.000000076 -0.000001535 -0.000000608 39 1 0.000001947 0.000001595 0.000000144 40 1 0.000001618 0.000000552 -0.000000226 41 1 0.000001006 0.000002272 0.000000690 42 1 0.000000281 0.000001781 0.000000694 43 1 -0.000000770 -0.000000390 0.000000068 44 1 -0.000002008 -0.000000968 0.000000186 45 1 -0.000001636 -0.000000642 0.000000216 46 1 0.000002512 -0.000000173 -0.000000842 47 1 0.000002541 -0.000001725 -0.000001536 48 1 0.000002196 -0.000000597 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001380 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 0.000000049 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= -3.91D-11 DEPred=-5.03D-12 R= 7.77D+00 Trust test= 7.77D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00266 0.00324 0.00372 0.00691 Eigenvalues --- 0.00813 0.01001 0.01322 0.01394 0.01650 Eigenvalues --- 0.01739 0.01819 0.01926 0.02097 0.02102 Eigenvalues --- 0.02151 0.02161 0.02195 0.02200 0.02202 Eigenvalues --- 0.02210 0.02214 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02284 0.02300 0.02436 Eigenvalues --- 0.02490 0.02795 0.03131 0.03813 0.04548 Eigenvalues --- 0.04888 0.05121 0.05307 0.05444 0.05567 Eigenvalues --- 0.05665 0.05983 0.06656 0.06853 0.07344 Eigenvalues --- 0.07833 0.08459 0.08671 0.09469 0.12691 Eigenvalues --- 0.14976 0.15559 0.15878 0.15958 0.15989 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16019 0.16056 0.16212 0.17221 0.17622 Eigenvalues --- 0.18923 0.19536 0.21890 0.22031 0.22081 Eigenvalues --- 0.22822 0.22956 0.23384 0.23673 0.24104 Eigenvalues --- 0.24617 0.24773 0.24893 0.24934 0.25009 Eigenvalues --- 0.25175 0.25623 0.25898 0.26280 0.27760 Eigenvalues --- 0.28488 0.29453 0.29770 0.30625 0.31408 Eigenvalues --- 0.33195 0.34197 0.34296 0.34552 0.34613 Eigenvalues --- 0.34691 0.34853 0.34962 0.35428 0.35466 Eigenvalues --- 0.35494 0.35523 0.35546 0.35584 0.35673 Eigenvalues --- 0.35705 0.35810 0.36108 0.36271 0.37653 Eigenvalues --- 0.38940 0.39389 0.40258 0.42515 0.42572 Eigenvalues --- 0.43239 0.43895 0.45840 0.46109 0.46532 Eigenvalues --- 0.46898 0.46952 0.47150 0.47466 0.47717 Eigenvalues --- 0.48050 0.49320 0.50420 0.51954 0.52455 Eigenvalues --- 0.53408 0.53738 0.54155 0.56417 0.60053 Eigenvalues --- 0.64988 0.68100 1.30560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.91851324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54542212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 -0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07976 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 -0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22661 -0.00000 0.00000 -0.00000 -0.00000 1.22660 D6 -0.89398 0.00000 0.00000 -0.00000 -0.00000 -0.89398 D7 -2.99175 -0.00000 0.00000 -0.00000 -0.00000 -2.99175 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 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D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.863130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.944596 6.662034 2 9 0 -2.015807 10.801275 2.890775 3 9 0 2.345749 9.537593 -0.061189 4 8 0 1.107313 8.410627 4.436694 5 7 0 1.135642 11.166839 5.059074 6 7 0 2.180008 10.896479 5.867465 7 7 0 2.709438 12.546117 4.417492 8 7 0 -0.482219 7.355781 6.490052 9 7 0 3.711449 4.228851 12.043214 10 6 0 3.096584 11.747754 5.447570 11 6 0 1.470224 12.146302 4.199453 12 6 0 -0.086477 10.391510 5.136536 13 6 0 -0.045266 9.172128 4.180291 14 6 0 -1.329630 8.305959 4.364286 15 6 0 -1.301512 7.077254 3.445355 16 6 0 -1.462137 7.859040 5.796975 17 6 0 -2.194852 7.254599 8.033991 18 6 0 -0.875713 7.013205 7.768935 19 6 0 2.937648 4.701841 11.323423 20 6 0 0.107756 6.425897 8.697054 21 6 0 -0.142588 6.375405 10.074520 22 6 0 0.779811 5.808037 10.939372 23 6 0 1.975770 5.288804 10.429601 24 6 0 2.242242 5.341720 9.057269 25 6 0 1.310297 5.908167 8.200318 26 6 0 0.058550 9.665425 2.742077 27 6 0 1.172725 9.356795 1.962739 28 6 0 1.261837 9.847932 0.669272 29 6 0 0.281022 10.645969 0.102861 30 6 0 -0.835391 10.960058 0.871442 31 6 0 -0.924254 10.467949 2.162708 32 1 0 4.075237 11.799003 5.903060 33 1 0 0.787050 12.529997 3.453974 34 1 0 0.981009 7.981513 5.302109 35 1 0 -2.195640 8.925341 4.117002 36 1 0 -2.751476 7.049401 8.936277 37 1 0 -1.056427 6.797233 10.478929 38 1 0 0.584986 5.772038 12.005138 39 1 0 3.171315 4.938363 8.670641 40 1 0 1.505912 5.946849 7.135013 41 1 0 1.964468 8.741315 2.369790 42 1 0 0.393645 11.009120 -0.911511 43 1 0 -1.635853 11.580351 0.485826 44 1 0 -0.933753 11.037835 4.901437 45 1 0 -0.172725 10.050773 6.169874 46 1 0 -0.412625 6.478396 3.654126 47 1 0 -2.188519 6.461716 3.609452 48 1 0 -1.281067 7.383854 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824977 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454555 3.842758 5.507803 2.825750 0.000000 6 N 5.983035 5.145348 6.084651 3.062228 1.348069 7 N 7.641326 5.263391 5.407594 4.435026 2.188806 8 N 2.555611 5.213264 7.461667 2.802783 4.380564 9 N 9.344181 12.639833 13.287756 9.062447 10.175887 10 C 7.256648 5.793925 5.982892 4.014410 2.081751 11 C 6.585830 3.959059 5.071979 3.760751 1.345452 12 C 4.073033 2.988924 5.801831 2.416363 1.449382 13 C 4.022406 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978032 5.883041 2.440264 3.839912 15 C 3.722935 3.832246 5.625978 2.926273 5.026780 16 C 1.734530 4.172445 7.185793 2.959169 4.270186 17 C 1.717148 6.250091 9.558298 5.018091 5.936998 18 C 2.539682 6.280584 8.835225 4.121773 5.351782 19 C 8.189204 11.526030 12.383224 8.033197 9.180714 20 C 3.984724 7.574056 9.560235 4.805095 6.063661 21 C 4.697108 8.643117 10.905222 6.122864 7.053114 22 C 6.072070 9.875617 11.720669 7.011815 7.963747 23 C 6.755769 10.156472 11.324565 6.812851 8.006227 24 C 6.293481 9.271644 10.038045 5.661800 7.151374 25 C 4.977494 7.949637 9.082808 4.524200 6.127933 26 C 5.240019 2.369647 3.620210 2.355026 2.963587 27 C 6.417389 3.621397 2.346265 2.649521 3.586771 28 C 7.575364 4.072701 1.343409 4.035244 4.585391 29 C 7.800295 3.615524 2.349150 4.945868 5.056256 30 C 6.866672 2.344419 3.607334 4.794237 4.632924 31 C 5.546911 1.353764 4.062536 3.678430 3.622230 32 H 8.060456 6.868052 6.608885 4.737077 3.123006 33 H 6.736566 3.340910 4.872411 4.247059 2.134493 34 H 4.172158 4.769329 5.748815 0.974185 3.198325 35 H 2.833385 2.248355 6.201318 3.358069 4.124227 36 H 2.453233 7.153032 10.636127 6.081894 6.862630 37 H 4.418213 8.633240 11.409577 6.617659 7.298866 38 H 6.771840 10.729816 12.762286 8.032206 8.812202 39 H 7.120619 9.730716 9.903501 5.851755 7.482065 40 H 4.918022 7.347211 8.086043 3.675596 5.629824 41 H 6.583254 4.511924 2.586328 2.261893 3.715154 42 H 8.832765 4.506222 2.588271 5.988721 6.018581 43 H 7.288751 2.556385 4.508353 5.760335 5.363466 44 H 4.097091 2.295553 6.134617 3.359190 2.079396 45 H 3.530510 3.835713 6.740342 2.707856 2.047268 46 H 4.207407 4.673348 5.547151 2.579950 5.133469 47 H 3.480976 4.402056 6.595014 3.917281 5.940508 48 H 4.618748 3.530193 4.882202 3.304285 5.218929 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473434 6.435975 0.000000 9 N 9.216424 11.328398 7.629033 0.000000 10 C 1.319505 1.359532 5.760558 10.020703 0.000000 11 C 2.201843 1.320244 5.657559 11.368101 2.088465 12 C 2.434379 3.602291 3.347278 10.005239 3.473905 13 C 3.282040 4.362163 2.970697 10.018706 4.255710 14 C 4.613881 5.856265 2.477867 10.049937 5.710589 15 C 5.707370 6.851367 3.165280 10.352119 6.720542 16 C 4.743019 6.424462 1.301486 8.885931 6.002176 17 C 6.090692 8.070396 2.308051 7.753284 7.407922 18 C 5.294605 7.395850 1.381209 6.860331 6.601805 19 C 8.289454 10.453547 6.488479 1.157837 9.175827 20 C 5.682158 7.908255 2.466498 5.386131 6.914796 21 C 6.598021 8.843852 3.731608 4.830844 7.795065 22 C 7.319633 9.573928 4.876953 3.508105 8.414722 23 C 7.231931 9.452635 5.082730 2.596119 8.233765 24 C 6.405785 8.581908 4.250851 3.508976 7.402507 25 C 5.575111 7.767223 2.869444 4.832544 6.698449 26 C 3.972924 4.258241 4.435562 11.375903 4.570059 27 C 4.316495 4.308025 5.219144 11.591243 4.643487 28 C 5.381793 4.839929 6.567650 12.920574 5.459649 29 C 6.074500 5.303188 7.225239 13.982820 6.140622 30 C 5.835830 5.258885 6.684633 13.812726 6.084558 31 C 4.852350 4.754635 5.348542 12.571416 5.347463 32 H 2.099455 2.151859 6.391963 9.754027 1.080675 33 H 3.230116 2.150396 6.131992 12.297813 3.149647 34 H 3.202227 4.960406 1.985896 8.184148 4.322198 35 H 5.108404 6.104105 3.321249 10.944202 6.143619 36 H 6.966861 8.969665 3.350733 7.705709 8.273174 37 H 6.967348 9.163647 4.068517 5.637040 8.189611 38 H 8.153222 10.391045 5.836381 3.486782 9.220575 39 H 6.658802 8.728146 4.893586 3.488468 7.534028 40 H 5.153632 7.237661 2.520660 5.648571 6.247255 41 H 4.113991 4.384585 4.988240 10.816164 4.448943 42 H 7.011297 6.010286 8.300431 14.993491 6.949056 43 H 6.632534 5.939045 7.431595 14.704129 6.858782 44 H 3.263234 3.972652 4.035481 10.906198 4.128664 45 H 2.518337 4.195766 2.731535 9.136614 3.753645 46 H 5.580329 6.866385 2.969364 9.614845 6.580055 47 H 6.621916 7.852570 3.465353 10.532030 7.697609 48 H 6.029972 6.830433 4.170212 11.310417 6.892926 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338081 1.550160 0.000000 14 C 4.755479 2.547807 1.560030 0.000000 15 C 5.826356 3.914166 2.550839 1.534582 0.000000 16 C 5.434283 2.956691 2.519006 1.506616 2.483366 17 C 7.215623 4.762426 4.811303 3.914166 4.678150 18 C 6.677822 4.354924 4.269538 3.669998 4.344969 19 C 10.407895 8.932818 8.938992 8.923503 9.256188 20 C 7.403227 5.333020 5.288322 4.936961 5.476372 21 C 8.391712 6.365213 6.524804 6.143523 6.766205 22 C 9.277757 7.445238 7.594934 7.343099 7.880552 23 C 9.278771 7.635902 7.630116 7.537701 7.919522 24 C 8.396233 6.804077 6.609814 6.600687 6.860310 25 C 7.412613 5.606969 5.352720 5.237725 5.549594 26 C 3.204921 2.506326 1.524001 2.531157 3.007158 27 C 3.587861 3.567803 2.536758 3.624012 3.676453 28 C 4.217595 4.697859 3.806900 4.769330 4.685515 29 C 4.521865 5.053483 4.347885 5.121483 5.139300 30 C 4.218849 4.367510 3.843107 4.414575 4.681715 31 C 3.563526 3.090529 2.553902 3.112150 3.644766 32 H 3.131930 4.459648 5.181404 6.616779 7.566020 33 H 1.081521 2.857830 3.534907 4.811600 5.839055 34 H 4.335972 2.641027 1.931135 2.514722 3.078168 35 H 4.880568 2.763633 2.165414 1.093049 2.160092 36 H 8.138713 5.719261 5.869323 4.950120 5.679207 37 H 8.627185 6.511588 6.807012 6.303947 7.043411 38 H 10.116502 8.304702 8.554885 8.274607 8.861848 39 H 8.650989 7.269107 6.959483 7.081236 7.203100 40 H 6.859445 5.126853 4.641008 4.613309 4.772108 41 H 3.896907 3.818953 2.739077 3.875388 3.820021 42 H 5.345480 6.098429 5.430804 6.173394 6.108633 43 H 4.874324 5.044107 4.688131 5.085063 5.398933 44 H 2.738720 1.091277 2.188681 2.812187 4.235756 45 H 3.312564 1.091479 2.178693 2.764588 4.187956 46 H 5.997304 4.197186 2.769114 2.164535 1.091942 47 H 6.785942 4.711035 3.502245 2.169954 1.092061 48 H 5.787811 4.239952 2.811524 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535429 1.474295 4.228294 0.000000 21 C 4.715907 3.024654 2.501996 3.721348 1.400941 22 C 5.973038 4.402544 3.774236 2.455082 2.421032 23 C 6.315579 5.195900 4.264230 1.438282 2.790013 24 C 5.539751 4.939029 3.765011 2.455298 2.420997 25 C 4.155521 3.758539 2.487135 3.722536 1.400320 26 C 3.861077 6.236526 5.759898 10.323075 6.779286 27 C 4.887446 7.253958 6.587900 10.602167 7.421275 28 C 6.137513 8.538920 7.937885 11.949959 8.802699 29 C 6.574839 8.974083 8.561758 12.972715 9.575969 30 C 5.854058 8.178060 7.946992 12.753235 9.093313 31 C 4.505954 6.812636 6.585393 11.492650 7.752478 32 H 6.796843 8.031593 7.134232 9.002453 7.239999 33 H 5.689142 7.595928 7.198518 11.306340 8.075356 34 H 2.495767 4.251785 3.235779 7.130281 3.835122 35 H 2.120691 4.258425 4.328404 9.804137 5.703484 36 H 3.489001 1.079841 2.209634 6.601184 2.936186 37 H 4.817959 2.735491 2.724586 4.588734 2.160622 38 H 6.862039 5.069072 4.649683 2.673029 3.405686 39 H 6.185239 5.879287 4.636429 2.673536 3.405708 40 H 3.775729 4.026664 2.685351 4.598119 2.150419 41 H 4.926015 7.182857 6.340643 9.870763 6.988763 42 H 7.640073 10.040854 9.639956 13.998119 10.649516 43 H 6.487421 8.717763 8.630198 13.626603 9.850525 44 H 3.344536 5.071108 4.942020 9.817050 6.063120 45 H 2.570083 3.922055 3.503999 8.052612 4.427757 46 H 2.756711 4.791873 4.175180 8.555618 5.069978 47 H 2.695441 4.495025 4.396464 9.427624 5.581922 48 H 3.437629 5.711875 5.399778 10.230779 6.521895 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039242 9.088196 9.051440 7.958932 6.743609 27 C 8.741838 9.660641 9.427682 8.221743 7.128770 28 C 10.123712 11.046631 10.796267 9.572129 8.499456 29 C 10.855927 11.877892 11.756400 10.590697 9.437955 30 C 10.305128 11.424333 11.464037 10.394485 9.156310 31 C 8.941851 10.082085 10.177190 9.156413 7.889080 32 H 8.037820 8.492110 8.202440 7.416564 6.901032 33 H 9.087071 10.060615 10.124589 9.229617 8.163958 34 H 5.159260 6.045097 5.876342 4.760299 3.578660 35 H 6.797736 8.069425 8.394877 7.546083 6.169960 36 H 2.925092 4.245393 5.260852 5.279018 4.282762 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392360 2.145562 1.083807 41 H 8.330671 9.134837 8.768153 7.507116 6.515345 42 H 11.935315 12.947733 12.800233 11.615219 10.482624 43 H 11.012010 12.183253 12.308779 11.288480 10.018327 44 H 7.008922 8.169684 8.489834 7.733280 6.498606 45 H 5.362416 6.454164 6.740746 6.028623 4.845951 46 H 6.426896 7.412563 7.281938 6.126525 4.895047 47 H 6.781622 7.935112 8.076599 7.110889 5.798636 48 H 7.826550 8.927469 8.917188 7.806472 6.524524 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538749 5.469468 6.254154 7.026226 7.080626 33 H 3.040277 3.527285 3.895313 3.877574 3.430232 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021553 4.969121 5.020731 4.064973 36 H 7.287520 8.327884 9.606343 10.008026 9.165489 37 H 8.326378 9.167658 10.531404 11.147390 10.472906 38 H 10.061804 10.679218 12.065360 12.865139 12.364959 39 H 8.196481 8.277249 9.579764 10.692867 10.636823 40 H 5.934690 6.204124 7.555384 8.545948 8.357408 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987368 4.914032 4.965438 4.031946 45 H 3.457134 4.471222 5.688210 6.113001 5.416577 46 H 3.348282 3.695849 4.802806 5.519175 5.292197 47 H 4.008168 4.731924 5.658274 5.991893 5.437162 48 H 2.668165 3.178415 3.940007 4.283147 3.913527 31 32 33 34 35 31 C 0.000000 32 H 6.384109 0.000000 33 H 2.974554 4.164679 0.000000 34 H 4.434888 4.950618 4.913444 0.000000 35 H 2.795591 7.125435 4.725419 3.519430 0.000000 36 H 7.804259 8.852296 8.521370 5.292206 5.201299 37 H 9.091268 8.502368 9.252728 5.687980 6.804466 38 H 11.009215 9.259672 10.901066 7.068890 8.938562 39 H 9.471177 7.452850 9.514791 5.040358 8.089241 40 H 7.146318 6.508982 7.576585 2.788353 5.628613 41 H 3.371775 5.127261 4.112892 3.184806 4.515873 42 H 3.388295 7.785654 4.639536 6.936892 6.027642 43 H 2.134419 7.874692 3.947428 6.557148 4.532977 44 H 2.797410 5.164553 2.698678 3.628768 2.582698 45 H 4.098318 4.601378 3.800504 2.523084 3.094036 46 H 4.289828 7.314880 6.172613 2.630100 3.062831 47 H 4.443123 8.542945 6.760341 3.901381 2.515374 48 H 3.113508 7.776557 5.645949 3.729998 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305765 0.000000 38 H 4.709728 2.464665 0.000000 39 H 6.293369 4.959749 4.301510 0.000000 40 H 4.752423 4.297733 4.959515 2.479670 0.000000 41 H 8.259628 8.869238 10.176419 7.457858 5.543163 42 H 11.070234 12.230487 13.939278 11.678492 9.571325 43 H 9.653199 11.093964 13.090576 11.585166 9.263839 44 H 5.957488 7.007579 8.972054 8.262085 6.071158 45 H 4.828165 5.471234 7.275438 6.600998 4.537786 46 H 5.804945 6.862512 8.439999 6.354664 4.009975 47 H 5.388632 6.970216 8.868795 7.527553 5.132591 48 H 6.710734 8.106139 9.919337 8.072213 5.681499 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524328 6.482482 6.128977 4.755612 4.375890 47 H 4.897002 6.912710 6.021869 4.917777 4.847733 48 H 3.518089 5.185996 4.624898 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116659455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000043 0.000008 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3145 1756. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1613 1396. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000003234 -0.000001322 2 9 -0.000001034 -0.000001410 -0.000000273 3 9 0.000001189 0.000003268 0.000001113 4 8 0.000000613 0.000000982 0.000000312 5 7 -0.000002231 0.000000839 0.000001262 6 7 -0.000002333 0.000001534 0.000001555 7 7 -0.000003087 0.000002502 0.000002068 8 7 0.000000652 -0.000000974 -0.000000771 9 7 0.000001326 0.000001157 0.000000228 10 6 -0.000002982 0.000002395 0.000001697 11 6 -0.000002529 0.000001210 0.000001195 12 6 -0.000001388 -0.000000033 0.000000360 13 6 -0.000000128 -0.000000289 0.000000068 14 6 0.000000602 -0.000001034 -0.000000736 15 6 0.000001908 -0.000000956 -0.000001109 16 6 0.000000595 -0.000001736 -0.000000820 17 6 0.000000133 -0.000002882 -0.000001308 18 6 0.000000397 -0.000001705 -0.000000866 19 6 0.000000822 0.000000858 -0.000000292 20 6 0.000000540 -0.000001023 -0.000000773 21 6 0.000000083 -0.000001735 -0.000000565 22 6 0.000000152 -0.000001057 -0.000000541 23 6 0.000001160 -0.000000005 -0.000000183 24 6 0.000001437 0.000000736 -0.000000067 25 6 0.000001421 0.000000129 -0.000000366 26 6 0.000000060 0.000000527 0.000000126 27 6 0.000000552 0.000001677 0.000000631 28 6 0.000000814 0.000002139 0.000000503 29 6 0.000000160 0.000001391 0.000000631 30 6 -0.000000407 0.000000218 0.000000246 31 6 -0.000000422 -0.000000222 -0.000000105 32 1 -0.000003112 0.000003160 0.000002358 33 1 -0.000002786 0.000001013 0.000001249 34 1 0.000000521 0.000000618 0.000000140 35 1 0.000000210 -0.000001857 -0.000000852 36 1 -0.000000115 -0.000003643 -0.000001616 37 1 -0.000000412 -0.000002659 -0.000000983 38 1 -0.000000157 -0.000001564 -0.000000656 39 1 0.000001936 0.000001662 0.000000098 40 1 0.000001681 0.000000575 -0.000000227 41 1 0.000001007 0.000002265 0.000000704 42 1 0.000000288 0.000001781 0.000000679 43 1 -0.000000772 -0.000000394 0.000000071 44 1 -0.000002003 -0.000001011 0.000000300 45 1 -0.000001646 -0.000000716 0.000000150 46 1 0.000002553 -0.000000186 -0.000000823 47 1 0.000002597 -0.000001701 -0.000001541 48 1 0.000002189 -0.000000609 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001384 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 0.000000067 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 6.87D-11 DEPred=-2.86D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 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 0.00231 0.00297 0.00367 0.00685 Eigenvalues --- 0.00846 0.00998 0.01312 0.01446 0.01647 Eigenvalues --- 0.01728 0.01819 0.01924 0.02095 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02204 Eigenvalues --- 0.02210 0.02214 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02288 0.02301 0.02433 Eigenvalues --- 0.02490 0.02794 0.03134 0.03882 0.04556 Eigenvalues --- 0.04931 0.05115 0.05344 0.05460 0.05559 Eigenvalues --- 0.05666 0.06004 0.06652 0.06857 0.07388 Eigenvalues --- 0.07854 0.08439 0.08713 0.09505 0.12766 Eigenvalues --- 0.14926 0.15555 0.15944 0.15974 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16032 0.16051 0.16259 0.17254 0.17627 Eigenvalues --- 0.18887 0.20009 0.21875 0.22032 0.22077 Eigenvalues --- 0.22798 0.22953 0.23368 0.23696 0.24108 Eigenvalues --- 0.24627 0.24729 0.24909 0.24939 0.25017 Eigenvalues --- 0.25129 0.25672 0.25917 0.26547 0.27558 Eigenvalues --- 0.28555 0.29405 0.29792 0.30629 0.31378 Eigenvalues --- 0.33205 0.34166 0.34274 0.34562 0.34603 Eigenvalues --- 0.34720 0.34854 0.34990 0.35441 0.35464 Eigenvalues --- 0.35496 0.35524 0.35549 0.35593 0.35673 Eigenvalues --- 0.35697 0.35824 0.36107 0.36254 0.37833 Eigenvalues --- 0.38997 0.39492 0.40254 0.42451 0.42572 Eigenvalues --- 0.43175 0.43912 0.45839 0.46180 0.46612 Eigenvalues --- 0.46949 0.47085 0.47167 0.47487 0.47722 Eigenvalues --- 0.48060 0.49332 0.50446 0.52097 0.52462 Eigenvalues --- 0.53351 0.53701 0.54192 0.56483 0.60098 Eigenvalues --- 0.64988 0.68439 1.30660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-9.72622407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43749 0.56251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.294028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944588 6.662034 2 9 0 -2.015807 10.801281 2.890776 3 9 0 2.345742 9.537581 -0.061193 4 8 0 1.107308 8.410625 4.436694 5 7 0 1.135649 11.166835 5.059075 6 7 0 2.180008 10.896474 5.867474 7 7 0 2.709461 12.546093 4.417488 8 7 0 -0.482221 7.355788 6.490055 9 7 0 3.711458 4.228868 12.043215 10 6 0 3.096594 11.747736 5.447576 11 6 0 1.470245 12.146285 4.199445 12 6 0 -0.086474 10.391513 5.136536 13 6 0 -0.045268 9.172129 4.180291 14 6 0 -1.329635 8.305966 4.364289 15 6 0 -1.301527 7.077263 3.445355 16 6 0 -1.462140 7.859044 5.796977 17 6 0 -2.194856 7.254591 8.033990 18 6 0 -0.875715 7.013205 7.768936 19 6 0 2.937655 4.701854 11.323423 20 6 0 0.107756 6.425900 8.697054 21 6 0 -0.142605 6.375371 10.074516 22 6 0 0.779796 5.808007 10.939367 23 6 0 1.975775 5.288814 10.429601 24 6 0 2.242264 5.341767 9.057274 25 6 0 1.310317 5.908210 8.200323 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172720 9.356789 1.962737 28 6 0 1.261832 9.847924 0.669269 29 6 0 0.281019 10.645965 0.102859 30 6 0 -0.835392 10.960059 0.871441 31 6 0 -0.924255 10.467951 2.162707 32 1 0 4.075245 11.798982 5.903072 33 1 0 0.787079 12.529980 3.453959 34 1 0 0.981004 7.981514 5.302111 35 1 0 -2.195643 8.925353 4.117010 36 1 0 -2.751482 7.049388 8.936274 37 1 0 -1.056460 6.797165 10.478922 38 1 0 0.584957 5.771979 12.005130 39 1 0 3.171352 4.938441 8.670649 40 1 0 1.505946 5.946920 7.135021 41 1 0 1.964461 8.741306 2.369787 42 1 0 0.393642 11.009115 -0.911513 43 1 0 -1.635853 11.580354 0.485826 44 1 0 -0.933747 11.037842 4.901437 45 1 0 -0.172725 10.050775 6.169873 46 1 0 -0.412640 6.478402 3.654119 47 1 0 -2.188534 6.461727 3.609457 48 1 0 -1.281089 7.383864 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454567 3.842763 5.507806 2.825748 0.000000 6 N 5.983040 5.145353 6.084665 3.062232 1.348069 7 N 7.641339 5.263400 5.407589 4.435015 2.188806 8 N 2.555611 5.213263 7.461665 2.802780 4.380557 9 N 9.344182 12.639830 13.287750 9.062442 10.175873 10 C 7.256655 5.793932 5.982901 4.014406 2.081751 11 C 6.585846 3.959067 5.071969 3.760740 1.345452 12 C 4.073046 2.988925 5.801832 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883041 2.440264 3.839912 15 C 3.722926 3.832240 5.625977 2.926277 5.026780 16 C 1.734530 4.172447 7.185792 2.959169 4.270186 17 C 1.717148 6.250098 9.558298 5.018092 5.937006 18 C 2.539682 6.280587 8.835224 4.121772 5.351782 19 C 8.189205 11.526028 12.383218 8.033193 9.180700 20 C 3.984725 7.574057 9.560232 4.805093 6.063656 21 C 4.697107 8.643130 10.905230 6.122874 7.053135 22 C 6.072069 9.875627 11.720676 7.011822 7.963762 23 C 6.755770 10.156471 11.324560 6.812847 8.006216 24 C 6.293483 9.271632 10.038028 5.661783 7.151336 25 C 4.977497 7.949625 9.082791 4.524180 6.127894 26 C 5.240024 2.369646 3.620210 2.355026 2.963590 27 C 6.417392 3.621397 2.346265 2.649522 3.586774 28 C 7.575367 4.072701 1.343409 4.035244 4.585395 29 C 7.800300 3.615524 2.349150 4.945869 5.056260 30 C 6.866678 2.344419 3.607334 4.794238 4.632929 31 C 5.546917 1.353764 4.062536 3.678430 3.622235 32 H 8.060460 6.868059 6.608900 4.737074 3.123005 33 H 6.736586 3.340919 4.872389 4.247045 2.134494 34 H 4.172159 4.769329 5.748815 0.974185 3.198320 35 H 2.833386 2.248354 6.201321 3.358069 4.124225 36 H 2.453232 7.153039 10.636127 6.081895 6.862640 37 H 4.418211 8.633264 11.409596 6.617679 7.298911 38 H 6.771838 10.729833 12.762299 8.032219 8.812231 39 H 7.120622 9.730695 9.903473 5.851728 7.482008 40 H 4.918027 7.347188 8.086013 3.675558 5.629758 41 H 6.583255 4.511924 2.586328 2.261893 3.715156 42 H 8.832770 4.506222 2.588272 5.988721 6.018586 43 H 7.288758 2.556385 4.508353 5.760336 5.363471 44 H 4.097108 2.295555 6.134617 3.359190 2.079397 45 H 3.530521 3.835712 6.740343 2.707856 2.047267 46 H 4.207401 4.673341 5.547142 2.579952 5.133469 47 H 3.480961 4.402053 6.595014 3.917283 5.940508 48 H 4.618740 3.530184 4.882205 3.304293 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473424 6.435964 0.000000 9 N 9.216403 11.328369 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020673 0.000000 11 C 2.201843 1.320244 5.657550 11.368080 2.088464 12 C 2.434378 3.602291 3.347276 10.005233 3.473904 13 C 3.282043 4.362159 2.970695 10.018702 4.255710 14 C 4.613880 5.856262 2.477868 10.049938 5.710587 15 C 5.707375 6.851363 3.165286 10.352128 6.720542 16 C 4.743016 6.424459 1.301486 8.885932 6.002172 17 C 6.090693 8.070403 2.308050 7.753285 7.407924 18 C 5.294599 7.395846 1.381209 6.860332 6.601799 19 C 8.289434 10.453520 6.488479 1.157837 9.175799 20 C 5.682146 7.908244 2.466498 5.386131 6.914782 21 C 6.598038 8.843871 3.731611 4.830843 7.795082 22 C 7.319644 9.573940 4.876956 3.508105 8.414732 23 C 7.231913 9.452613 5.082731 2.596118 8.233741 24 C 6.405737 8.581853 4.250849 3.508976 7.402449 25 C 5.575063 7.767171 2.869441 4.832544 6.698393 26 C 3.972933 4.258240 4.435560 11.375899 4.570064 27 C 4.316507 4.308020 5.219142 11.591238 4.643493 28 C 5.381807 4.839927 6.567649 12.920569 5.459658 29 C 6.074512 5.303191 7.225238 13.982816 6.140632 30 C 5.835840 5.258891 6.684632 13.812722 6.084568 31 C 4.852358 4.754640 5.348541 12.571413 5.347471 32 H 2.099454 2.151859 6.391949 9.753990 1.080675 33 H 3.230116 2.150396 6.131986 12.297795 3.149647 34 H 3.202224 4.960393 1.985893 8.184144 4.322189 35 H 5.108402 6.104105 3.321249 10.944201 6.143617 36 H 6.966864 8.969676 3.350733 7.705712 8.273179 37 H 6.967389 9.163696 4.068523 5.637039 8.189656 38 H 8.153249 10.391076 5.836384 3.486782 9.220603 39 H 6.658731 8.728063 4.893582 3.488468 7.533942 40 H 5.153554 7.237577 2.520654 5.648571 6.247167 41 H 4.114003 4.384576 4.988238 10.816159 4.448947 42 H 7.011310 6.010290 8.300430 14.993486 6.949067 43 H 6.632543 5.939055 7.431594 14.704126 6.858793 44 H 3.263233 3.972656 4.035481 10.906193 4.128665 45 H 2.518333 4.195767 2.731531 9.136609 3.753643 46 H 5.580334 6.866376 2.969374 9.614859 6.580053 47 H 6.621917 7.852566 3.465356 10.532038 7.697608 48 H 6.029981 6.830432 4.170218 11.310428 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215634 4.762436 4.811307 3.914166 4.678146 18 C 6.677822 4.354928 4.269540 3.669999 4.344971 19 C 10.407877 8.932813 8.938989 8.923504 9.256197 20 C 7.403220 5.333020 5.288321 4.936962 5.476376 21 C 8.391734 6.365234 6.524816 6.143528 6.766205 22 C 9.277771 7.445254 7.594943 7.343102 7.880554 23 C 9.278756 7.635898 7.630113 7.537702 7.919530 24 C 8.396189 6.804054 6.609799 6.600686 6.860324 25 C 7.412569 5.606944 5.352704 5.237723 5.549607 26 C 3.204916 2.506326 1.524001 2.531156 3.007155 27 C 3.587851 3.567803 2.536758 3.624012 3.676452 28 C 4.217588 4.697860 3.806900 4.769331 4.685513 29 C 4.521862 5.053483 4.347885 5.121483 5.139296 30 C 4.218851 4.367511 3.843107 4.414575 4.681711 31 C 3.563529 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181405 6.616777 7.566021 33 H 1.081521 2.857831 3.534900 4.811597 5.839047 34 H 4.335960 2.641026 1.931134 2.514723 3.078175 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138728 5.719272 5.869327 4.950119 5.679202 37 H 8.627233 6.511628 6.807035 6.303954 7.043407 38 H 10.116533 8.304728 8.554900 8.274612 8.861848 39 H 8.650921 7.269070 6.959459 7.081232 7.203117 40 H 6.859373 5.126807 4.640977 4.613304 4.772129 41 H 3.896893 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098429 5.430804 6.173394 6.108630 43 H 4.874330 5.044107 4.688132 5.085063 5.398928 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312566 1.091479 2.178692 2.764585 4.187955 46 H 5.997294 4.197187 2.769113 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715909 3.024651 2.501996 3.721348 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155520 3.758543 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759899 10.323071 6.779285 27 C 4.887446 7.253959 6.587899 10.602163 7.421273 28 C 6.137513 8.538922 7.937885 11.949955 8.802698 29 C 6.574840 8.974086 8.561759 12.972710 9.575968 30 C 5.854059 8.178064 7.946994 12.753232 9.093313 31 C 4.505956 6.812641 6.585395 11.492647 7.752478 32 H 6.796837 8.031592 7.134221 9.002418 7.239980 33 H 5.689144 7.595943 7.198522 11.306325 8.075353 34 H 2.495766 4.251784 3.235778 7.130277 3.835119 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817964 2.735485 2.724586 4.588733 2.160623 38 H 6.862041 5.069068 4.649683 2.673029 3.405687 39 H 6.185237 5.879292 4.636430 2.673536 3.405709 40 H 3.775727 4.026671 2.685353 4.598118 2.150419 41 H 4.926014 7.182857 6.340642 9.870758 6.988760 42 H 7.640073 10.040857 9.639956 13.998114 10.649515 43 H 6.487423 8.717769 8.630200 13.626600 9.850525 44 H 3.344540 5.071122 4.942026 9.817046 6.063122 45 H 2.570084 3.922065 3.504003 8.052608 4.427758 46 H 2.756713 4.791872 4.175185 8.555631 5.069987 47 H 2.695438 4.495015 4.396463 9.427631 5.581924 48 H 3.437629 5.711871 5.399781 10.230789 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039254 9.088204 9.051438 7.958917 6.743594 27 C 8.741848 9.660649 9.427678 8.221727 7.128753 28 C 10.123722 11.046638 10.796263 9.572113 8.499440 29 C 10.855938 11.877901 11.756397 10.590682 9.437940 30 C 10.305140 11.424343 11.464035 10.394471 9.156296 31 C 8.941863 10.082095 10.177189 9.156400 7.889066 32 H 8.037833 8.492116 8.202410 7.416498 6.900970 33 H 9.087095 10.060632 10.124577 9.229578 8.163920 34 H 5.159268 6.045104 5.876339 4.760283 3.578641 35 H 6.797739 8.069427 8.394876 7.546080 6.169956 36 H 2.925087 4.245390 5.260855 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330680 9.134844 8.768149 7.507098 6.515327 42 H 11.935325 12.947742 12.800229 11.615204 10.482609 43 H 11.012022 12.183262 12.308777 11.288467 10.018314 44 H 7.008944 8.169701 8.489832 7.733260 6.498585 45 H 5.362439 6.454182 6.740743 6.028600 4.845925 46 H 6.426900 7.412569 7.281951 6.126544 4.895066 47 H 6.781613 7.935107 8.076606 7.110907 5.798654 48 H 7.826552 8.927474 8.917198 7.806486 6.524537 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469478 6.254168 7.026241 7.080639 33 H 3.040265 3.527265 3.895293 3.877560 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064975 36 H 7.287523 8.327886 9.606345 10.008029 9.165493 37 H 8.326400 9.167679 10.531425 11.147412 10.472929 38 H 10.061819 10.679232 12.065374 12.865154 12.364974 39 H 8.196457 8.277222 9.579738 10.692842 10.636800 40 H 5.934661 6.204093 7.555354 8.545921 8.357383 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113001 5.416576 46 H 3.348276 3.695842 4.802798 5.519166 5.292188 47 H 4.008167 4.731924 5.658274 5.991893 5.437161 48 H 2.668165 3.178418 3.940008 4.283145 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950610 4.913432 0.000000 35 H 2.795592 7.125433 4.725420 3.519429 0.000000 36 H 7.804264 8.852296 8.521389 5.292207 5.201299 37 H 9.091292 8.502410 9.252778 5.687998 6.804473 38 H 11.009231 9.259698 10.901099 7.068902 8.938565 39 H 9.471155 7.452753 9.514729 5.040334 8.089235 40 H 7.146293 6.508888 7.576520 2.788314 5.628607 41 H 3.371775 5.127269 4.112870 3.184806 4.515875 42 H 3.388295 7.785670 4.639523 6.936893 6.027645 43 H 2.134419 7.874705 3.947429 6.557148 4.532978 44 H 2.797411 5.164553 2.698686 3.628768 2.582696 45 H 4.098318 4.601375 3.800508 2.523082 3.094030 46 H 4.289820 7.314880 6.172599 2.630108 3.062831 47 H 4.443121 8.542944 6.760336 3.901385 2.515376 48 H 3.113502 7.776564 5.645940 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305749 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293378 4.959748 4.301511 0.000000 40 H 4.752434 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869257 10.176432 7.457830 5.543129 42 H 11.070237 12.230509 13.939293 11.678467 9.571298 43 H 9.653205 11.093988 13.090592 11.585144 9.263815 44 H 5.957503 7.007620 8.972081 8.262051 6.071119 45 H 4.828177 5.471277 7.275467 6.600961 4.537739 46 H 5.804943 6.862511 8.440002 6.354687 4.010003 47 H 5.388620 6.970198 8.868784 7.527579 5.132622 48 H 6.710728 8.106138 9.919339 8.072231 5.681518 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524323 6.482472 6.128968 4.755612 4.375892 47 H 4.897003 6.912709 6.021867 4.917778 4.847730 48 H 3.518096 5.185993 4.624890 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118255566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000013 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2398 624. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000162 -0.000003219 -0.000001462 2 9 -0.000001010 -0.000001391 -0.000000302 3 9 0.000001216 0.000003285 0.000001072 4 8 0.000000514 0.000000983 0.000000239 5 7 -0.000002270 0.000000936 0.000000860 6 7 -0.000002085 0.000001408 0.000001471 7 7 -0.000003402 0.000002315 0.000002042 8 7 0.000000687 -0.000001083 -0.000000634 9 7 0.000001285 0.000001149 0.000000191 10 6 -0.000002788 0.000002496 0.000001939 11 6 -0.000002575 0.000001458 0.000001353 12 6 -0.000001597 -0.000000347 0.000000320 13 6 -0.000000065 -0.000000016 0.000000032 14 6 0.000000631 -0.000001218 -0.000000652 15 6 0.000002053 -0.000000897 -0.000001033 16 6 0.000000229 -0.000001557 -0.000001011 17 6 0.000000224 -0.000002908 -0.000001378 18 6 0.000000393 -0.000001760 -0.000000604 19 6 0.000000895 0.000000867 -0.000000211 20 6 0.000000601 -0.000001049 -0.000000734 21 6 0.000000169 -0.000001659 -0.000000805 22 6 0.000000391 -0.000001109 -0.000000603 23 6 0.000000999 0.000000052 -0.000000193 24 6 0.000001365 0.000000680 -0.000000002 25 6 0.000001221 0.000000098 -0.000000250 26 6 0.000000069 0.000000474 0.000000202 27 6 0.000000644 0.000001686 0.000000533 28 6 0.000000708 0.000002102 0.000000719 29 6 0.000000226 0.000001397 0.000000546 30 6 -0.000000373 0.000000208 0.000000191 31 6 -0.000000498 -0.000000193 0.000000061 32 1 -0.000003071 0.000003176 0.000002346 33 1 -0.000002723 0.000000910 0.000001333 34 1 0.000000528 0.000000604 0.000000125 35 1 0.000000173 -0.000001867 -0.000000870 36 1 -0.000000054 -0.000003661 -0.000001597 37 1 -0.000000421 -0.000002544 -0.000000986 38 1 -0.000000096 -0.000001507 -0.000000667 39 1 0.000001879 0.000001605 0.000000118 40 1 0.000001625 0.000000542 -0.000000276 41 1 0.000001000 0.000002286 0.000000694 42 1 0.000000272 0.000001775 0.000000698 43 1 -0.000000777 -0.000000399 0.000000060 44 1 -0.000002001 -0.000000960 0.000000187 45 1 -0.000001609 -0.000000651 0.000000254 46 1 0.000002512 -0.000000171 -0.000000843 47 1 0.000002547 -0.000001724 -0.000001537 48 1 0.000002199 -0.000000601 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001380 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 0.000000074 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -3.05D-11 DEPred=-3.29D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00274 0.00359 0.00491 0.00697 Eigenvalues --- 0.00830 0.01009 0.01327 0.01373 0.01650 Eigenvalues --- 0.01734 0.01818 0.01927 0.02099 0.02105 Eigenvalues --- 0.02152 0.02161 0.02195 0.02200 0.02202 Eigenvalues --- 0.02212 0.02216 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02271 0.02279 0.02306 0.02442 Eigenvalues --- 0.02491 0.02795 0.03140 0.03802 0.04541 Eigenvalues --- 0.04892 0.05151 0.05271 0.05452 0.05578 Eigenvalues --- 0.05665 0.05971 0.06652 0.06879 0.07242 Eigenvalues --- 0.07875 0.08458 0.08647 0.09468 0.12642 Eigenvalues --- 0.14819 0.15546 0.15908 0.15961 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16019 0.16058 0.16224 0.17199 0.17636 Eigenvalues --- 0.18958 0.19527 0.21811 0.22033 0.22074 Eigenvalues --- 0.22896 0.22958 0.23489 0.23687 0.24080 Eigenvalues --- 0.24624 0.24767 0.24918 0.24936 0.25009 Eigenvalues --- 0.25226 0.25555 0.25918 0.26350 0.27583 Eigenvalues --- 0.28614 0.29444 0.29758 0.30600 0.31338 Eigenvalues --- 0.33197 0.34254 0.34303 0.34548 0.34604 Eigenvalues --- 0.34683 0.34849 0.34960 0.35427 0.35467 Eigenvalues --- 0.35494 0.35516 0.35544 0.35582 0.35663 Eigenvalues --- 0.35728 0.35810 0.36111 0.36267 0.37599 Eigenvalues --- 0.38917 0.39405 0.40218 0.42454 0.42569 Eigenvalues --- 0.43162 0.43832 0.45839 0.46099 0.46559 Eigenvalues --- 0.46729 0.46946 0.47161 0.47459 0.47710 Eigenvalues --- 0.48044 0.49236 0.50368 0.51903 0.52623 Eigenvalues --- 0.53330 0.53688 0.54185 0.56392 0.60075 Eigenvalues --- 0.64907 0.68106 1.30389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.12421513D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50244108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 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0.00820 D84 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.267527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963097 7.944656 6.662052 2 9 0 -2.015815 10.801254 2.890766 3 9 0 2.345763 9.537607 -0.061183 4 8 0 1.107323 8.410640 4.436699 5 7 0 1.135626 11.166856 5.059066 6 7 0 2.179994 10.896512 5.867459 7 7 0 2.709404 12.546155 4.417483 8 7 0 -0.482215 7.355768 6.490050 9 7 0 3.711426 4.228786 12.043203 10 6 0 3.096559 11.747799 5.447564 11 6 0 1.470196 12.146322 4.199443 12 6 0 -0.086484 10.391514 5.136533 13 6 0 -0.045261 9.172130 4.180291 14 6 0 -1.329619 8.305950 4.364285 15 6 0 -1.301484 7.077238 3.445364 16 6 0 -1.462127 7.859045 5.796977 17 6 0 -2.194833 7.254656 8.034010 18 6 0 -0.875704 7.013220 7.768942 19 6 0 2.937631 4.701789 11.323413 20 6 0 0.107758 6.425895 8.697057 21 6 0 -0.142574 6.375421 10.074527 22 6 0 0.779819 5.808038 10.939374 23 6 0 1.975759 5.288769 10.429596 24 6 0 2.242219 5.341665 9.057261 25 6 0 1.310281 5.908129 8.200315 26 6 0 0.058554 9.665424 2.742076 27 6 0 1.172735 9.356802 1.962742 28 6 0 1.261845 9.847936 0.669274 29 6 0 0.281024 10.645963 0.102859 30 6 0 -0.835394 10.960043 0.871435 31 6 0 -0.924256 10.467937 2.162702 32 1 0 4.075211 11.799062 5.903054 33 1 0 0.787017 12.530005 3.453963 34 1 0 0.981019 7.981521 5.302113 35 1 0 -2.195633 8.925321 4.116991 36 1 0 -2.751454 7.049485 8.936304 37 1 0 -1.056398 6.797276 10.478940 38 1 0 0.585003 5.772053 12.005143 39 1 0 3.171278 4.938279 8.670627 40 1 0 1.505886 5.946796 7.135006 41 1 0 1.964482 8.741331 2.369797 42 1 0 0.393646 11.009111 -0.911514 43 1 0 -1.635861 11.580327 0.485815 44 1 0 -0.933769 11.037830 4.901436 45 1 0 -0.172725 10.050778 6.169872 46 1 0 -0.412596 6.478385 3.654149 47 1 0 -2.188490 6.461697 3.609456 48 1 0 -1.281030 7.383831 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824945 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662365 4.225983 4.799451 0.000000 5 N 5.454509 3.842756 5.507797 2.825751 0.000000 6 N 5.982994 5.145347 6.084644 3.062231 1.348069 7 N 7.641279 5.263387 5.407592 4.435033 2.188806 8 N 2.555611 5.213267 7.461671 2.802790 4.380584 9 N 9.344182 12.639847 13.287768 9.062458 10.175939 10 C 7.256605 5.793922 5.982887 4.014417 2.081750 11 C 6.585782 3.959055 5.071977 3.760756 1.345452 12 C 4.072987 2.988926 5.801830 2.416362 1.449383 13 C 4.022387 2.863564 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883042 2.440264 3.839914 15 C 3.722963 3.832250 5.625984 2.926270 5.026780 16 C 1.734529 4.172437 7.185794 2.959170 4.270182 17 C 1.717148 6.250069 9.558296 5.018085 5.936966 18 C 2.539682 6.280578 8.835227 4.121774 5.351783 19 C 8.189204 11.526042 12.383234 8.033208 9.180761 20 C 3.984725 7.574058 9.560240 4.805101 6.063680 21 C 4.697109 8.643116 10.905221 6.122863 7.053119 22 C 6.072071 9.875620 11.720670 7.011816 7.963765 23 C 6.755770 10.156482 11.324574 6.812861 8.006268 24 C 6.293482 9.271658 10.038062 5.661819 7.151432 25 C 4.977495 7.949648 9.082823 4.524219 6.127982 26 C 5.240003 2.369646 3.620210 2.355026 2.963583 27 C 6.417380 3.621397 2.346265 2.649522 3.586766 28 C 7.575355 4.072701 1.343409 4.035244 4.585385 29 C 7.800282 3.615523 2.349150 4.945868 5.056250 30 C 6.866652 2.344419 3.607334 4.794237 4.632920 31 C 5.546888 1.353764 4.062536 3.678430 3.622227 32 H 8.060416 6.868049 6.608880 4.737084 3.123005 33 H 6.736513 3.340904 4.872411 4.247062 2.134493 34 H 4.172151 4.769329 5.748814 0.974185 3.198334 35 H 2.833379 2.248352 6.201315 3.358069 4.124230 36 H 2.453232 7.153005 10.636124 6.081886 6.862588 37 H 4.418214 8.633233 11.409571 6.617651 7.298852 38 H 6.771841 10.729817 12.762283 8.032203 8.812211 39 H 7.120619 9.730734 9.903524 5.851781 7.482140 40 H 4.918022 7.347225 8.086065 3.675628 5.629889 41 H 6.583250 4.511924 2.586328 2.261894 3.715151 42 H 8.832752 4.506222 2.588272 5.988721 6.018575 43 H 7.288728 2.556386 4.508353 5.760335 5.363462 44 H 4.097031 2.295559 6.134622 3.359190 2.079397 45 H 3.530462 3.835718 6.740338 2.707851 2.047267 46 H 4.207432 4.673356 5.547168 2.579951 5.133473 47 H 3.481024 4.402055 6.595017 3.917281 5.940508 48 H 4.618774 3.530202 4.882201 3.304275 5.218926 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473461 6.435999 0.000000 9 N 9.216489 11.328472 7.629033 0.000000 10 C 1.319504 1.359532 5.760585 10.020782 0.000000 11 C 2.201843 1.320244 5.657579 11.368159 2.088464 12 C 2.434379 3.602291 3.347292 10.005270 3.473905 13 C 3.282041 4.362166 2.970705 10.018719 4.255713 14 C 4.613885 5.856269 2.477865 10.049934 5.710593 15 C 5.707371 6.851372 3.165264 10.352091 6.720545 16 C 4.743019 6.424459 1.301486 8.885931 6.002176 17 C 6.090663 8.070364 2.308051 7.753284 7.407893 18 C 5.294610 7.395854 1.381209 6.860331 6.601812 19 C 8.289515 10.453614 6.488478 1.157837 9.175900 20 C 5.682184 7.908281 2.466498 5.386130 6.914825 21 C 6.598031 8.843861 3.731609 4.830843 7.795076 22 C 7.319658 9.573953 4.876954 3.508104 8.414751 23 C 7.231984 9.452692 5.082730 2.596118 8.233827 24 C 6.405861 8.581986 4.250850 3.508976 7.402592 25 C 5.575176 7.767288 2.869443 4.832544 6.698521 26 C 3.972921 4.258240 4.435567 11.375916 4.570058 27 C 4.316490 4.308025 5.219149 11.591255 4.643485 28 C 5.381787 4.839926 6.567655 12.920587 5.459644 29 C 6.074494 5.303183 7.225243 13.982833 6.140615 30 C 5.835825 5.258879 6.684637 13.812740 6.084552 31 C 4.852347 4.754631 5.348545 12.571430 5.347459 32 H 2.099454 2.151859 6.391992 9.754119 1.080675 33 H 3.230116 2.150397 6.132007 12.297864 3.149647 34 H 3.202239 4.960421 1.985904 8.184158 4.322212 35 H 5.108410 6.104107 3.321251 10.944205 6.143624 36 H 6.966822 8.969621 3.350733 7.705711 8.273133 37 H 6.967334 9.163632 4.068519 5.637039 8.189596 38 H 8.153235 10.391059 5.836382 3.486781 9.220591 39 H 6.658899 8.728249 4.893585 3.488468 7.534141 40 H 5.153716 7.237743 2.520658 5.648571 6.247347 41 H 4.113987 4.384589 4.988246 10.816175 4.448944 42 H 7.011291 6.010279 8.300434 14.993504 6.949049 43 H 6.632529 5.939038 7.431598 14.704144 6.858776 44 H 3.263233 3.972652 4.035489 10.906225 4.128663 45 H 2.518335 4.195765 2.731552 9.136643 3.753642 46 H 5.580333 6.866396 2.969341 9.614806 6.580063 47 H 6.621919 7.852573 3.465337 10.531998 7.697614 48 H 6.029967 6.830433 4.170197 11.310386 6.892924 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338083 1.550160 0.000000 14 C 4.755481 2.547809 1.560031 0.000000 15 C 5.826359 3.914167 2.550840 1.534582 0.000000 16 C 5.434278 2.956684 2.519003 1.506615 2.483368 17 C 7.215590 4.762393 4.811291 3.914166 4.678165 18 C 6.677822 4.354919 4.269537 3.669997 4.344965 19 C 10.407948 8.932846 8.939004 8.923501 9.256161 20 C 7.403246 5.333029 5.288327 4.936960 5.476358 21 C 8.391718 6.365212 6.524804 6.143523 6.766197 22 C 9.277776 7.445246 7.594938 7.343098 7.880538 23 C 9.278816 7.635926 7.630127 7.537699 7.919498 24 C 8.396296 6.804113 6.609832 6.600685 6.860280 25 C 7.412665 5.607000 5.352737 5.237723 5.549566 26 C 3.204919 2.506326 1.524001 2.531157 3.007162 27 C 3.587860 3.567802 2.536758 3.624014 3.676457 28 C 4.217592 4.697859 3.806899 4.769331 4.685520 29 C 4.521860 5.053483 4.347884 5.121483 5.139306 30 C 4.218844 4.367511 3.843106 4.414574 4.681722 31 C 3.563522 3.090530 2.553901 3.112150 3.644772 32 H 3.131929 4.459647 5.181407 6.616784 7.566024 33 H 1.081521 2.857830 3.534907 4.811598 5.839056 34 H 4.335982 2.641032 1.931136 2.514722 3.078159 35 H 4.880569 2.763639 2.165415 1.093049 2.160092 36 H 8.138669 5.719220 5.869307 4.950119 5.679226 37 H 8.627170 6.511574 6.807005 6.303947 7.043411 38 H 10.116512 8.304704 8.554885 8.274607 8.861837 39 H 8.651071 7.269154 6.959506 7.081233 7.203062 40 H 6.859513 5.126895 4.641032 4.613306 4.772074 41 H 3.896908 3.818952 2.739077 3.875390 3.820024 42 H 5.345475 6.098429 5.430803 6.173393 6.108640 43 H 4.874318 5.044108 4.688131 5.085063 5.398940 44 H 2.738722 1.091277 2.188683 2.812187 4.235758 45 H 3.312564 1.091479 2.178692 2.764592 4.187956 46 H 5.997313 4.197188 2.769119 2.164536 1.091941 47 H 6.785943 4.711035 3.502246 2.169953 1.092061 48 H 5.787810 4.239953 2.811521 2.173062 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024654 2.501997 3.721347 1.400941 22 C 5.973039 4.402545 3.774236 2.455081 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539751 4.939030 3.765012 2.455297 2.420997 25 C 4.155521 3.758540 2.487135 3.722535 1.400320 26 C 3.861075 6.236515 5.759897 10.323086 6.779290 27 C 4.887447 7.253952 6.587901 10.602178 7.421280 28 C 6.137512 8.538915 7.937886 11.949970 8.802704 29 C 6.574836 8.974073 8.561757 12.972726 9.575972 30 C 5.854054 8.178046 7.946989 12.753247 9.093316 31 C 4.505949 6.812620 6.585390 11.492661 7.752481 32 H 6.796845 8.031566 7.134241 9.002537 7.240032 33 H 5.689133 7.595891 7.198514 11.306386 8.075370 34 H 2.495768 4.251780 3.235781 7.130290 3.835128 35 H 2.120691 4.258422 4.328405 9.804139 5.703486 36 H 3.489000 1.079841 2.209634 6.601186 2.936187 37 H 4.817961 2.735492 2.724586 4.588733 2.160623 38 H 6.862040 5.069073 4.649683 2.673028 3.405686 39 H 6.185238 5.879288 4.636429 2.673536 3.405708 40 H 3.775728 4.026665 2.685350 4.598118 2.150419 41 H 4.926017 7.182856 6.340646 9.870773 6.988769 42 H 7.640070 10.040845 9.639955 13.998130 10.649519 43 H 6.487416 8.717748 8.630194 13.626616 9.850527 44 H 3.344522 5.071065 4.942008 9.817074 6.063123 45 H 2.570078 3.922019 3.503993 8.052639 4.427766 46 H 2.756710 4.791884 4.175170 8.555580 5.069956 47 H 2.695447 4.495053 4.396465 9.427594 5.581910 48 H 3.437630 5.711888 5.399774 10.230749 6.521880 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407522 1.386993 0.000000 26 C 8.039241 9.088198 9.051450 7.958948 6.743623 27 C 8.741837 9.660643 9.427691 8.221760 7.128785 28 C 10.123711 11.046632 10.796276 9.572145 8.499471 29 C 10.855926 11.877894 11.756409 10.590713 9.437968 30 C 10.305127 11.424336 11.464047 10.394500 9.156322 31 C 8.941850 10.082088 10.177200 9.156428 7.889092 32 H 8.037834 8.492143 8.202512 7.416662 6.901112 33 H 9.087074 10.060630 10.124627 9.229670 8.164001 34 H 5.159259 6.045099 5.876351 4.760316 3.578679 35 H 6.797740 8.069429 8.394880 7.546085 6.169961 36 H 2.925092 4.245394 5.260854 5.279020 4.282764 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145562 1.083807 41 H 8.330670 9.134839 8.768162 7.507133 6.515362 42 H 11.935314 12.947735 12.800242 11.615234 10.482637 43 H 11.012009 12.183256 12.308789 11.288495 10.018338 44 H 7.008916 8.169688 8.489853 7.733310 6.498630 45 H 5.362414 6.454172 6.740769 6.028658 4.845983 46 H 6.426878 7.412539 7.281903 6.126484 4.895010 47 H 6.781619 7.935101 8.076574 7.110854 5.798605 48 H 7.826541 8.927454 8.917163 7.806441 6.524496 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538748 5.469466 6.254149 7.026220 7.080621 33 H 3.040274 3.527285 3.895311 3.877570 3.430226 34 H 3.200041 3.616566 5.002556 5.884003 5.639313 35 H 2.742172 4.021551 4.969118 5.020727 4.064969 36 H 7.287506 8.327877 9.606336 10.008014 9.165471 37 H 8.326371 9.167652 10.531398 11.147383 10.472899 38 H 10.061803 10.679216 12.065358 12.865137 12.364959 39 H 8.196503 8.277272 9.579787 10.692888 10.636843 40 H 5.934711 6.204148 7.555405 8.545967 8.357425 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744274 3.987372 4.914038 4.965444 4.031952 45 H 3.457133 4.471219 5.688208 6.113001 5.416578 46 H 3.348294 3.695865 4.802823 5.519191 5.292212 47 H 4.008169 4.731927 5.658277 5.991894 5.437163 48 H 2.668166 3.178413 3.940008 4.283152 3.913535 31 32 33 34 35 31 C 0.000000 32 H 6.384105 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434889 4.950634 4.913452 0.000000 35 H 2.795588 7.125440 4.725416 3.519431 0.000000 36 H 7.804240 8.852256 8.521323 5.292201 5.201296 37 H 9.091261 8.502354 9.252712 5.687974 6.804471 38 H 11.009215 9.259691 10.901073 7.068889 8.938566 39 H 9.471198 7.452979 9.514861 5.040381 8.089242 40 H 7.146336 6.509083 7.576641 2.788385 5.628612 41 H 3.371775 5.127261 4.112894 3.184805 4.515872 42 H 3.388295 7.785647 4.639532 6.936892 6.027638 43 H 2.134419 7.874686 3.947421 6.557148 4.532973 44 H 2.797416 5.164551 2.698679 3.628771 2.582702 45 H 4.098320 4.601375 3.800504 2.523085 3.094047 46 H 4.289840 7.314889 6.172621 2.630088 3.062832 47 H 4.443123 8.542951 6.760339 3.901376 2.515370 48 H 3.113515 7.776554 5.645949 3.729983 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305764 0.000000 38 H 4.709729 2.464665 0.000000 39 H 6.293371 4.959749 4.301510 0.000000 40 H 4.752424 4.297733 4.959515 2.479670 0.000000 41 H 8.259625 8.869232 10.176417 7.457882 5.543190 42 H 11.070223 12.230480 13.939276 11.678513 9.571343 43 H 9.653178 11.093958 13.090577 11.585186 9.263854 44 H 5.957435 7.007559 8.972052 8.262125 6.071192 45 H 4.828121 5.471218 7.275440 6.601043 4.537828 46 H 5.804961 6.862503 8.439977 6.354615 4.009929 47 H 5.388668 6.970226 8.868789 7.527506 5.132547 48 H 6.710751 8.106138 9.919325 8.072174 5.681465 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962655 4.503882 0.000000 45 H 4.552238 7.168348 6.065376 1.778310 0.000000 46 H 3.524342 6.482498 6.128991 4.755615 4.375887 47 H 4.897005 6.912711 6.021869 4.917777 4.847735 48 H 3.518082 5.186001 4.624908 4.443381 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360639 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114742190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000020 0.000022 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000045 -0.000003337 -0.000001318 2 9 -0.000001031 -0.000001314 -0.000000220 3 9 0.000001222 0.000003271 0.000001067 4 8 0.000000668 0.000000919 0.000000384 5 7 -0.000002795 0.000000834 0.000001271 6 7 -0.000002144 0.000001726 0.000001558 7 7 -0.000002992 0.000002280 0.000002358 8 7 0.000000590 -0.000000823 -0.000000881 9 7 0.000001141 0.000001246 0.000000026 10 6 -0.000002622 0.000002521 0.000001525 11 6 -0.000002853 0.000000959 0.000001298 12 6 -0.000001032 -0.000000220 0.000000145 13 6 -0.000000511 -0.000000274 0.000000212 14 6 0.000001116 -0.000000717 -0.000000629 15 6 0.000001727 -0.000000906 -0.000000979 16 6 0.000000663 -0.000002051 -0.000000643 17 6 -0.000000033 -0.000002985 -0.000001181 18 6 0.000000358 -0.000001593 -0.000001006 19 6 0.000001110 0.000000745 0.000000016 20 6 0.000000527 -0.000001041 -0.000000659 21 6 0.000000106 -0.000001725 -0.000000592 22 6 0.000000133 -0.000001070 -0.000000696 23 6 0.000001139 -0.000000035 -0.000000101 24 6 0.000001231 0.000000880 -0.000000178 25 6 0.000001514 0.000000026 -0.000000418 26 6 0.000000145 0.000000485 -0.000000049 27 6 0.000000667 0.000001555 0.000000712 28 6 0.000000550 0.000002220 0.000000513 29 6 0.000000386 0.000001408 0.000000471 30 6 -0.000000363 0.000000142 0.000000411 31 6 -0.000000503 -0.000000191 -0.000000256 32 1 -0.000003075 0.000003160 0.000002385 33 1 -0.000002753 0.000001130 0.000001158 34 1 0.000000431 0.000000624 0.000000023 35 1 0.000000209 -0.000001776 -0.000000897 36 1 -0.000000092 -0.000003662 -0.000001579 37 1 -0.000000457 -0.000002617 -0.000000989 38 1 -0.000000159 -0.000001574 -0.000000622 39 1 0.000001980 0.000001665 0.000000102 40 1 0.000001681 0.000000616 -0.000000261 41 1 0.000000955 0.000002319 0.000000698 42 1 0.000000279 0.000001767 0.000000721 43 1 -0.000000816 -0.000000391 0.000000096 44 1 -0.000002115 -0.000000955 0.000000154 45 1 -0.000001687 -0.000000712 0.000000213 46 1 0.000002625 -0.000000142 -0.000000811 47 1 0.000002610 -0.000001738 -0.000001541 48 1 0.000002223 -0.000000652 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000109 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= 2.82D-11 DEPred=-4.27D-11 R=-6.61D-01 Trust test=-6.61D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00224 0.00294 0.00367 0.00686 Eigenvalues --- 0.00833 0.00998 0.01309 0.01453 0.01646 Eigenvalues --- 0.01730 0.01821 0.01924 0.02093 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02200 0.02205 Eigenvalues --- 0.02210 0.02214 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02272 0.02286 0.02303 0.02445 Eigenvalues --- 0.02490 0.02790 0.03132 0.03880 0.04552 Eigenvalues --- 0.04913 0.05113 0.05350 0.05505 0.05558 Eigenvalues --- 0.05666 0.06010 0.06648 0.06831 0.07341 Eigenvalues --- 0.07903 0.08429 0.08700 0.09509 0.12754 Eigenvalues --- 0.14584 0.15532 0.15951 0.15972 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16031 0.16054 0.16268 0.17172 0.17616 Eigenvalues --- 0.18886 0.20160 0.21866 0.21976 0.22053 Eigenvalues --- 0.22734 0.22958 0.23376 0.23728 0.24111 Eigenvalues --- 0.24645 0.24733 0.24921 0.24926 0.25011 Eigenvalues --- 0.25149 0.25639 0.25921 0.26590 0.27148 Eigenvalues --- 0.28836 0.29393 0.29798 0.30579 0.31300 Eigenvalues --- 0.33234 0.34198 0.34240 0.34563 0.34589 Eigenvalues --- 0.34716 0.34857 0.35005 0.35442 0.35472 Eigenvalues --- 0.35499 0.35514 0.35550 0.35593 0.35686 Eigenvalues --- 0.35706 0.35839 0.36108 0.36278 0.37711 Eigenvalues --- 0.38986 0.39482 0.40291 0.42410 0.42571 Eigenvalues --- 0.43098 0.43879 0.45837 0.46131 0.46528 Eigenvalues --- 0.46943 0.47043 0.47170 0.47466 0.47726 Eigenvalues --- 0.48053 0.49237 0.50385 0.52139 0.52412 Eigenvalues --- 0.53221 0.53663 0.54256 0.56469 0.60085 Eigenvalues --- 0.64997 0.68424 1.30666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.11434229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48090 0.51910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 -0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91996 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91085 A31 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 -0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 -0.00000 0.00000 -0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07976 0.00000 -0.00000 0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 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-0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.849842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.944621 6.662044 2 9 0 -2.015810 10.801268 2.890768 3 9 0 2.345754 9.537588 -0.061187 4 8 0 1.107315 8.410636 4.436700 5 7 0 1.135635 11.166850 5.059072 6 7 0 2.179998 10.896499 5.867470 7 7 0 2.709433 12.546123 4.417485 8 7 0 -0.482218 7.355780 6.490054 9 7 0 3.711443 4.228822 12.043204 10 6 0 3.096575 11.747770 5.447572 11 6 0 1.470221 12.146304 4.199442 12 6 0 -0.086481 10.391517 5.136534 13 6 0 -0.045265 9.172132 4.180292 14 6 0 -1.329627 8.305961 4.364289 15 6 0 -1.301507 7.077253 3.445361 16 6 0 -1.462134 7.859047 5.796979 17 6 0 -2.194845 7.254622 8.034001 18 6 0 -0.875710 7.013213 7.768940 19 6 0 2.937644 4.701818 11.323415 20 6 0 0.107757 6.425897 8.697056 21 6 0 -0.142589 6.375394 10.074521 22 6 0 0.779809 5.808020 10.939369 23 6 0 1.975768 5.288790 10.429597 24 6 0 2.242242 5.341716 9.057266 25 6 0 1.310300 5.908170 8.200318 26 6 0 0.058551 9.665424 2.742076 27 6 0 1.172728 9.356793 1.962741 28 6 0 1.261840 9.847926 0.669272 29 6 0 0.281024 10.645959 0.102858 30 6 0 -0.835391 10.960048 0.871436 31 6 0 -0.924254 10.467943 2.162703 32 1 0 4.075225 11.799025 5.903066 33 1 0 0.787050 12.529992 3.453957 34 1 0 0.981009 7.981519 5.302114 35 1 0 -2.195638 8.925341 4.117003 36 1 0 -2.751468 7.049433 8.936290 37 1 0 -1.056429 6.797218 10.478932 38 1 0 0.584981 5.772012 12.005135 39 1 0 3.171316 4.938361 8.670635 40 1 0 1.505917 5.946861 7.135013 41 1 0 1.964472 8.741317 2.369795 42 1 0 0.393647 11.009107 -0.911516 43 1 0 -1.635855 11.580337 0.485817 44 1 0 -0.933760 11.037839 4.901434 45 1 0 -0.172729 10.050781 6.169872 46 1 0 -0.412617 6.478399 3.654134 47 1 0 -2.188511 6.461713 3.609462 48 1 0 -1.281064 7.383849 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824970 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662371 4.225984 4.799452 0.000000 5 N 5.454540 3.842759 5.507806 2.825750 0.000000 6 N 5.983018 5.145350 6.084660 3.062232 1.348069 7 N 7.641311 5.263393 5.407591 4.435021 2.188806 8 N 2.555611 5.213267 7.461666 2.802784 4.380572 9 N 9.344181 12.639840 13.287753 9.062447 10.175909 10 C 7.256631 5.793927 5.982897 4.014409 2.081751 11 C 6.585817 3.959061 5.071973 3.760745 1.345452 12 C 4.073019 2.988925 5.801832 2.416362 1.449382 13 C 4.022400 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722943 3.832244 5.625979 2.926275 5.026780 16 C 1.734530 4.172444 7.185793 2.959169 4.270185 17 C 1.717148 6.250088 9.558297 5.018088 5.936988 18 C 2.539682 6.280585 8.835224 4.121772 5.351784 19 C 8.189204 11.526037 12.383221 8.033198 9.180733 20 C 3.984725 7.574060 9.560233 4.805094 6.063670 21 C 4.697108 8.643126 10.905223 6.122867 7.053130 22 C 6.072070 9.875627 11.720670 7.011817 7.963766 23 C 6.755770 10.156478 11.324562 6.812851 8.006244 24 C 6.293482 9.271646 10.038040 5.661798 7.151386 25 C 4.977495 7.949637 9.082802 4.524197 6.127940 26 C 5.240015 2.369647 3.620210 2.355026 2.963589 27 C 6.417387 3.621397 2.346265 2.649522 3.586774 28 C 7.575362 4.072701 1.343409 4.035245 4.585393 29 C 7.800293 3.615524 2.349150 4.945869 5.056258 30 C 6.866668 2.344419 3.607334 4.794238 4.632926 31 C 5.546906 1.353764 4.062536 3.678431 3.622232 32 H 8.060438 6.868054 6.608894 4.737077 3.123005 33 H 6.736554 3.340912 4.872399 4.247052 2.134494 34 H 4.172153 4.769329 5.748815 0.974185 3.198329 35 H 2.833384 2.248353 6.201318 3.358069 4.124226 36 H 2.453232 7.153027 10.636125 6.081890 6.862617 37 H 4.418213 8.633253 11.409582 6.617663 7.298884 38 H 6.771840 10.729829 12.762289 8.032209 8.812224 39 H 7.120620 9.730715 9.903492 5.851751 7.482075 40 H 4.918024 7.347206 8.086033 3.675590 5.629824 41 H 6.583252 4.511924 2.586328 2.261894 3.715156 42 H 8.832763 4.506222 2.588271 5.988722 6.018583 43 H 7.288746 2.556385 4.508353 5.760336 5.363468 44 H 4.097074 2.295555 6.134620 3.359190 2.079397 45 H 3.530493 3.835714 6.740342 2.707854 2.047267 46 H 4.207417 4.673345 5.547148 2.579951 5.133470 47 H 3.480989 4.402055 6.595015 3.917282 5.940508 48 H 4.618755 3.530190 4.882204 3.304289 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473443 6.435980 0.000000 9 N 9.216449 11.328421 7.629033 0.000000 10 C 1.319505 1.359532 5.760565 10.020729 0.000000 11 C 2.201843 1.320244 5.657564 11.368122 2.088464 12 C 2.434379 3.602291 3.347286 10.005255 3.473905 13 C 3.282043 4.362160 2.970700 10.018710 4.255710 14 C 4.613882 5.856263 2.477866 10.049935 5.710588 15 C 5.707374 6.851365 3.165274 10.352107 6.720543 16 C 4.743017 6.424459 1.301486 8.885931 6.002174 17 C 6.090679 8.070386 2.308051 7.753284 7.407910 18 C 5.294605 7.395851 1.381209 6.860331 6.601805 19 C 8.289477 10.453568 6.488478 1.157837 9.175850 20 C 5.682166 7.908263 2.466498 5.386130 6.914804 21 C 6.598035 8.843868 3.731610 4.830843 7.795080 22 C 7.319652 9.573948 4.876954 3.508104 8.414742 23 C 7.231950 9.452653 5.082730 2.596118 8.233785 24 C 6.405801 8.581919 4.250849 3.508976 7.402520 25 C 5.575121 7.767228 2.869442 4.832543 6.698456 26 C 3.972930 4.258239 4.435563 11.375906 4.570062 27 C 4.316503 4.308022 5.219144 11.591243 4.643491 28 C 5.381802 4.839927 6.567651 12.920574 5.459653 29 C 6.074507 5.303188 7.225240 13.982822 6.140626 30 C 5.835835 5.258886 6.684635 13.812730 6.084561 31 C 4.852354 4.754636 5.348544 12.571421 5.347466 32 H 2.099454 2.151859 6.391969 9.754056 1.080675 33 H 3.230116 2.150396 6.131998 12.297832 3.149647 34 H 3.202234 4.960406 1.985896 8.184149 4.322201 35 H 5.108404 6.104103 3.321250 10.944202 6.143618 36 H 6.966845 8.969652 3.350734 7.705711 8.273158 37 H 6.967362 9.163666 4.068520 5.637039 8.189627 38 H 8.153243 10.391070 5.836382 3.486782 9.220598 39 H 6.658817 8.728154 4.893583 3.488467 7.534041 40 H 5.153636 7.237657 2.520656 5.648570 6.247255 41 H 4.113999 4.384581 4.988240 10.816162 4.448947 42 H 7.011304 6.010286 8.300432 14.993492 6.949061 43 H 6.632538 5.939047 7.431596 14.704135 6.858786 44 H 3.263233 3.972655 4.035487 10.906214 4.128664 45 H 2.518334 4.195766 2.731543 9.136631 3.753643 46 H 5.580333 6.866381 2.969358 9.614831 6.580055 47 H 6.621918 7.852567 3.465343 10.532012 7.697609 48 H 6.029978 6.830433 4.170208 11.310406 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826353 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956690 2.519005 1.506616 2.483366 17 C 7.215615 4.762418 4.811300 3.914167 4.678154 18 C 6.677824 4.354926 4.269539 3.669998 4.344966 19 C 10.407914 8.932832 8.938996 8.923502 9.256177 20 C 7.403235 5.333028 5.288324 4.936961 5.476366 21 C 8.391728 6.365227 6.524810 6.143525 6.766200 22 C 9.277776 7.445254 7.594941 7.343100 7.880545 23 C 9.278788 7.635916 7.630120 7.537700 7.919512 24 C 8.396242 6.804086 6.609815 6.600685 6.860300 25 C 7.412617 5.606975 5.352720 5.237722 5.549585 26 C 3.204917 2.506327 1.524001 2.531157 3.007157 27 C 3.587855 3.567804 2.536758 3.624012 3.676453 28 C 4.217590 4.697860 3.806900 4.769330 4.685515 29 C 4.521861 5.053484 4.347885 5.121483 5.139299 30 C 4.218848 4.367511 3.843107 4.414574 4.681714 31 C 3.563526 3.090530 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181405 6.616779 7.566022 33 H 1.081521 2.857831 3.534903 4.811597 5.839050 34 H 4.335971 2.641030 1.931135 2.514721 3.078166 35 H 4.880566 2.763632 2.165413 1.093049 2.160093 36 H 8.138702 5.719251 5.869318 4.950119 5.679212 37 H 8.627205 6.511605 6.807020 6.303951 7.043408 38 H 10.116526 8.304720 8.554893 8.274609 8.861841 39 H 8.650995 7.269114 6.959482 7.081231 7.203089 40 H 6.859442 5.126852 4.641003 4.613304 4.772100 41 H 3.896899 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098430 5.430804 6.173393 6.108633 43 H 4.874325 5.044108 4.688131 5.085062 5.398931 44 H 2.738724 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764587 4.187955 46 H 5.997298 4.197186 2.769113 2.164535 1.091942 47 H 6.785939 4.711034 3.502245 2.169954 1.092060 48 H 5.787808 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539750 4.939031 3.765012 2.455297 2.420997 25 C 4.155520 3.758541 2.487136 3.722535 1.400320 26 C 3.861077 6.236524 5.759898 10.323078 6.779287 27 C 4.887446 7.253956 6.587899 10.602167 7.421274 28 C 6.137513 8.538919 7.937884 11.949959 8.802699 29 C 6.574838 8.974081 8.561758 12.972716 9.575969 30 C 5.854057 8.178058 7.946992 12.753238 9.093315 31 C 4.505954 6.812633 6.585394 11.492654 7.752480 32 H 6.796840 8.031579 7.134230 9.002478 7.240006 33 H 5.689140 7.595922 7.198521 11.306358 8.075364 34 H 2.495765 4.251780 3.235777 7.130282 3.835121 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817962 2.735488 2.724586 4.588733 2.160623 38 H 6.862040 5.069070 4.649683 2.673029 3.405686 39 H 6.185237 5.879290 4.636429 2.673536 3.405708 40 H 3.775727 4.026668 2.685352 4.598118 2.150419 41 H 4.926015 7.182855 6.340642 9.870761 6.988761 42 H 7.640072 10.040852 9.639956 13.998119 10.649516 43 H 6.487420 8.717761 8.630198 13.626608 9.850527 44 H 3.344533 5.071099 4.942021 9.817065 6.063127 45 H 2.570081 3.922045 3.504001 8.052629 4.427766 46 H 2.756712 4.791878 4.175178 8.555604 5.069971 47 H 2.695440 4.495030 4.396460 9.427607 5.581912 48 H 3.437629 5.711878 5.399777 10.230769 6.521890 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039248 9.088201 9.051443 7.958931 6.743607 27 C 8.741841 9.660644 9.427682 8.221739 7.128765 28 C 10.123716 11.046633 10.796266 9.572125 8.499452 29 C 10.855932 11.877897 11.756401 10.590694 9.437951 30 C 10.305135 11.424340 11.464040 10.394484 9.156307 31 C 8.941858 10.082093 10.177195 9.156413 7.889078 32 H 8.037833 8.492130 8.202461 7.416579 6.901040 33 H 9.087089 10.060635 10.124604 9.229625 8.163961 34 H 5.159261 6.045100 5.876344 4.760298 3.578658 35 H 6.797740 8.069428 8.394878 7.546082 6.169958 36 H 2.925090 4.245392 5.260854 5.279022 4.282767 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134838 8.768151 7.507111 6.515340 42 H 11.935319 12.947738 12.800233 11.615216 10.482620 43 H 11.012017 12.183261 12.308783 11.288480 10.018325 44 H 7.008935 8.169700 8.489847 7.733288 6.498610 45 H 5.362431 6.454182 6.740761 6.028634 4.845958 46 H 6.426889 7.412554 7.281927 6.126514 4.895038 47 H 6.781611 7.935098 8.076584 7.110875 5.798625 48 H 7.826546 8.927463 8.917180 7.806463 6.524516 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538753 5.469474 6.254161 7.026233 7.080632 33 H 3.040269 3.527274 3.895302 3.877565 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742173 4.021552 4.969121 5.020731 4.064973 36 H 7.287517 8.327882 9.606341 10.008023 9.165485 37 H 8.326387 9.167665 10.531411 11.147399 10.472917 38 H 10.061812 10.679223 12.065365 12.865146 12.364968 39 H 8.196477 8.277243 9.579757 10.692861 10.636819 40 H 5.934684 6.204116 7.555375 8.545940 8.357402 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031949 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348280 3.695847 4.802804 5.519172 5.292194 47 H 4.008168 4.731925 5.658275 5.991894 5.437162 48 H 2.668166 3.178417 3.940009 4.283147 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384113 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950623 4.913442 0.000000 35 H 2.795590 7.125434 4.725417 3.519428 0.000000 36 H 7.804255 8.852277 8.521362 5.292202 5.201299 37 H 9.091279 8.502381 9.252750 5.687984 6.804473 38 H 11.009225 9.259694 10.901091 7.068893 8.938566 39 H 9.471175 7.452865 9.514794 5.040356 8.089238 40 H 7.146312 6.508983 7.576580 2.788347 5.628609 41 H 3.371775 5.127266 4.112881 3.184806 4.515873 42 H 3.388295 7.785661 4.639527 6.936893 6.027642 43 H 2.134419 7.874697 3.947425 6.557148 4.532976 44 H 2.797413 5.164553 2.698685 3.628770 2.582695 45 H 4.098319 4.601376 3.800508 2.523085 3.094034 46 H 4.289825 7.314882 6.172605 2.630097 3.062831 47 H 4.443122 8.542945 6.760337 3.901377 2.515375 48 H 3.113506 7.776562 5.645944 3.729998 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305757 0.000000 38 H 4.709725 2.464664 0.000000 39 H 6.293374 4.959748 4.301510 0.000000 40 H 4.752430 4.297734 4.959515 2.479670 0.000000 41 H 8.259626 8.869242 10.176421 7.457850 5.543154 42 H 11.070232 12.230496 13.939284 11.678485 9.571317 43 H 9.653195 11.093976 13.090586 11.585162 9.263832 44 H 5.957475 7.007596 8.972072 8.262091 6.071157 45 H 4.828152 5.471252 7.275458 6.601006 4.537787 46 H 5.804953 6.862507 8.439989 6.354650 4.009966 47 H 5.388639 6.970208 8.868781 7.527538 5.132580 48 H 6.710738 8.106137 9.919331 8.072203 5.681492 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962652 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524327 6.482479 6.128974 4.755611 4.375889 47 H 4.897003 6.912711 6.021869 4.917776 4.847730 48 H 3.518092 5.185996 4.624896 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115976812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000009 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000003200 -0.000001434 2 9 -0.000001012 -0.000001382 -0.000000302 3 9 0.000001246 0.000003268 0.000001056 4 8 0.000000488 0.000000974 0.000000251 5 7 -0.000002073 0.000000833 0.000001000 6 7 -0.000002291 0.000001524 0.000001336 7 7 -0.000003167 0.000002431 0.000001907 8 7 0.000000589 -0.000001033 -0.000000587 9 7 0.000001257 0.000001188 0.000000166 10 6 -0.000002883 0.000002371 0.000002051 11 6 -0.000002744 0.000001338 0.000001427 12 6 -0.000001576 -0.000000263 0.000000374 13 6 -0.000000025 0.000000031 0.000000008 14 6 0.000000572 -0.000001214 -0.000000729 15 6 0.000002075 -0.000000917 -0.000001056 16 6 0.000000546 -0.000001687 -0.000000844 17 6 0.000000200 -0.000002934 -0.000001340 18 6 0.000000461 -0.000001696 -0.000000887 19 6 0.000001101 0.000000710 -0.000000023 20 6 0.000000603 -0.000001068 -0.000000728 21 6 0.000000105 -0.000001686 -0.000000753 22 6 0.000000251 -0.000001090 -0.000000545 23 6 0.000000938 0.000000109 -0.000000272 24 6 0.000001429 0.000000713 -0.000000111 25 6 0.000001218 0.000000154 -0.000000322 26 6 0.000000042 0.000000485 0.000000220 27 6 0.000000599 0.000001702 0.000000561 28 6 0.000000712 0.000002104 0.000000722 29 6 0.000000188 0.000001401 0.000000560 30 6 -0.000000387 0.000000216 0.000000200 31 6 -0.000000423 -0.000000224 0.000000053 32 1 -0.000003037 0.000003194 0.000002343 33 1 -0.000002744 0.000000922 0.000001275 34 1 0.000000541 0.000000609 0.000000114 35 1 0.000000157 -0.000001858 -0.000000864 36 1 -0.000000067 -0.000003649 -0.000001592 37 1 -0.000000427 -0.000002597 -0.000001005 38 1 -0.000000117 -0.000001554 -0.000000650 39 1 0.000001920 0.000001643 0.000000123 40 1 0.000001635 0.000000584 -0.000000225 41 1 0.000001010 0.000002273 0.000000686 42 1 0.000000272 0.000001779 0.000000689 43 1 -0.000000765 -0.000000398 0.000000056 44 1 -0.000001989 -0.000000976 0.000000200 45 1 -0.000001612 -0.000000640 0.000000187 46 1 0.000002494 -0.000000165 -0.000000840 47 1 0.000002532 -0.000001728 -0.000001533 48 1 0.000002185 -0.000000594 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000017 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -3.64D-11 DEPred=-4.85D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00288 0.00330 0.00367 0.00701 Eigenvalues --- 0.00832 0.01005 0.01326 0.01385 0.01645 Eigenvalues --- 0.01729 0.01818 0.01926 0.02099 0.02104 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02202 Eigenvalues --- 0.02210 0.02215 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02285 0.02302 0.02450 Eigenvalues --- 0.02490 0.02791 0.03131 0.03823 0.04551 Eigenvalues --- 0.04904 0.05135 0.05317 0.05439 0.05565 Eigenvalues --- 0.05665 0.05983 0.06675 0.06858 0.07297 Eigenvalues --- 0.07866 0.08484 0.08682 0.09481 0.12674 Eigenvalues --- 0.14921 0.15553 0.15943 0.15965 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16017 0.16054 0.16234 0.17194 0.17648 Eigenvalues --- 0.18943 0.19548 0.21879 0.22010 0.22067 Eigenvalues --- 0.22862 0.22965 0.23377 0.23683 0.24062 Eigenvalues --- 0.24632 0.24763 0.24922 0.24926 0.25009 Eigenvalues --- 0.25213 0.25620 0.25951 0.26444 0.27477 Eigenvalues --- 0.28704 0.29455 0.29753 0.30615 0.31431 Eigenvalues --- 0.33221 0.34212 0.34452 0.34560 0.34617 Eigenvalues --- 0.34675 0.34855 0.34960 0.35428 0.35479 Eigenvalues --- 0.35497 0.35516 0.35547 0.35585 0.35675 Eigenvalues --- 0.35730 0.35823 0.36113 0.36353 0.37826 Eigenvalues --- 0.38898 0.39435 0.40234 0.42453 0.42568 Eigenvalues --- 0.43171 0.43867 0.45839 0.46073 0.46579 Eigenvalues --- 0.46636 0.46951 0.47125 0.47474 0.47709 Eigenvalues --- 0.48048 0.49140 0.50369 0.51938 0.52505 Eigenvalues --- 0.53323 0.53674 0.54193 0.56417 0.60102 Eigenvalues --- 0.64988 0.68245 1.30439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.99265239D-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= 1.47797765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.314580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.944633 6.662050 2 9 0 -2.015810 10.801268 2.890766 3 9 0 2.345752 9.537581 -0.061188 4 8 0 1.107315 8.410637 4.436701 5 7 0 1.135637 11.166851 5.059069 6 7 0 2.179996 10.896504 5.867473 7 7 0 2.709439 12.546120 4.417480 8 7 0 -0.482218 7.355782 6.490056 9 7 0 3.711442 4.228815 12.043202 10 6 0 3.096576 11.747773 5.447574 11 6 0 1.470227 12.146300 4.199435 12 6 0 -0.086480 10.391520 5.136532 13 6 0 -0.045265 9.172134 4.180292 14 6 0 -1.329628 8.305964 4.364291 15 6 0 -1.301509 7.077255 3.445365 16 6 0 -1.462134 7.859051 5.796982 17 6 0 -2.194843 7.254631 8.034005 18 6 0 -0.875709 7.013217 7.768942 19 6 0 2.937644 4.701813 11.323413 20 6 0 0.107758 6.425898 8.697057 21 6 0 -0.142597 6.375374 10.074520 22 6 0 0.779800 5.807997 10.939367 23 6 0 1.975768 5.288786 10.429596 24 6 0 2.242251 5.341734 9.057268 25 6 0 1.310308 5.908190 8.200321 26 6 0 0.058550 9.665423 2.742075 27 6 0 1.172727 9.356791 1.962740 28 6 0 1.261838 9.847921 0.669270 29 6 0 0.281022 10.645954 0.102855 30 6 0 -0.835392 10.960044 0.871433 31 6 0 -0.924255 10.467941 2.162701 32 1 0 4.075224 11.799029 5.903072 33 1 0 0.787059 12.529984 3.453945 34 1 0 0.981008 7.981521 5.302115 35 1 0 -2.195638 8.925344 4.117005 36 1 0 -2.751466 7.049446 8.936295 37 1 0 -1.056445 6.797181 10.478930 38 1 0 0.584964 5.771972 12.005131 39 1 0 3.171331 4.938394 8.670638 40 1 0 1.505933 5.946896 7.135018 41 1 0 1.964471 8.741315 2.369795 42 1 0 0.393645 11.009099 -0.911519 43 1 0 -1.635856 11.580333 0.485813 44 1 0 -0.933758 11.037843 4.901431 45 1 0 -0.172728 10.050786 6.169870 46 1 0 -0.412620 6.478400 3.654137 47 1 0 -2.188514 6.461715 3.609467 48 1 0 -1.281068 7.383850 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824969 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662370 4.225984 4.799451 0.000000 5 N 5.454536 3.842761 5.507806 2.825749 0.000000 6 N 5.983012 5.145352 6.084667 3.062236 1.348069 7 N 7.641308 5.263396 5.407591 4.435018 2.188806 8 N 2.555611 5.213268 7.461666 2.802784 4.380574 9 N 9.344182 12.639844 13.287752 9.062449 10.175914 10 C 7.256625 5.793930 5.982904 4.014411 2.081751 11 C 6.585814 3.959063 5.071969 3.760741 1.345452 12 C 4.073016 2.988925 5.801832 2.416362 1.449382 13 C 4.022399 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722945 3.832242 5.625979 2.926276 5.026780 16 C 1.734530 4.172444 7.185792 2.959168 4.270184 17 C 1.717148 6.250088 9.558296 5.018087 5.936987 18 C 2.539682 6.280587 8.835223 4.121772 5.351786 19 C 8.189205 11.526040 12.383220 8.033199 9.180738 20 C 3.984725 7.574062 9.560232 4.805095 6.063673 21 C 4.697107 8.643136 10.905229 6.122874 7.053148 22 C 6.072069 9.875635 11.720675 7.011824 7.963783 23 C 6.755770 10.156481 11.324562 6.812852 8.006249 24 C 6.293483 9.271642 10.038032 5.661792 7.151376 25 C 4.977497 7.949632 9.082794 4.524189 6.127927 26 C 5.240014 2.369647 3.620210 2.355026 2.963589 27 C 6.417386 3.621397 2.346265 2.649522 3.586774 28 C 7.575361 4.072701 1.343409 4.035244 4.585394 29 C 7.800292 3.615524 2.349150 4.945869 5.056259 30 C 6.866667 2.344419 3.607334 4.794238 4.632928 31 C 5.546905 1.353764 4.062536 3.678430 3.622234 32 H 8.060432 6.868058 6.608904 4.737080 3.123005 33 H 6.736553 3.340914 4.872387 4.247045 2.134493 34 H 4.172151 4.769329 5.748815 0.974185 3.198329 35 H 2.833383 2.248353 6.201319 3.358069 4.124226 36 H 2.453231 7.153026 10.636125 6.081889 6.862614 37 H 4.418211 8.633269 11.409594 6.617676 7.298913 38 H 6.771839 10.729841 12.762298 8.032219 8.812249 39 H 7.120622 9.730707 9.903479 5.851740 7.482056 40 H 4.918027 7.347195 8.086018 3.675572 5.629797 41 H 6.583251 4.511924 2.586328 2.261894 3.715156 42 H 8.832763 4.506222 2.588272 5.988722 6.018584 43 H 7.288746 2.556385 4.508353 5.760336 5.363470 44 H 4.097071 2.295556 6.134620 3.359190 2.079397 45 H 3.530489 3.835714 6.740342 2.707854 2.047267 46 H 4.207419 4.673344 5.547148 2.579952 5.133470 47 H 3.480992 4.402054 6.595016 3.917282 5.940508 48 H 4.618756 3.530188 4.882205 3.304290 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473445 6.435981 0.000000 9 N 9.216454 11.328425 7.629033 0.000000 10 C 1.319505 1.359532 5.760566 10.020734 0.000000 11 C 2.201843 1.320244 5.657565 11.368126 2.088464 12 C 2.434379 3.602291 3.347289 10.005261 3.473905 13 C 3.282045 4.362160 2.970701 10.018713 4.255712 14 C 4.613883 5.856263 2.477866 10.049935 5.710589 15 C 5.707377 6.851365 3.165273 10.352106 6.720545 16 C 4.743016 6.424458 1.301486 8.885931 6.002173 17 C 6.090675 8.070384 2.308050 7.753285 7.407906 18 C 5.294605 7.395851 1.381209 6.860331 6.601805 19 C 8.289482 10.453571 6.488479 1.157837 9.175854 20 C 5.682168 7.908264 2.466498 5.386131 6.914805 21 C 6.598053 8.843886 3.731612 4.830843 7.795098 22 C 7.319670 9.573966 4.876956 3.508104 8.414760 23 C 7.231955 9.452656 5.082730 2.596118 8.233788 24 C 6.405789 8.581904 4.250847 3.508976 7.402506 25 C 5.575106 7.767211 2.869439 4.832544 6.698440 26 C 3.972934 4.258240 4.435564 11.375908 4.570066 27 C 4.316509 4.308022 5.219144 11.591243 4.643496 28 C 5.381808 4.839928 6.567651 12.920574 5.459660 29 C 6.074512 5.303190 7.225240 13.982823 6.140632 30 C 5.835839 5.258889 6.684635 13.812732 6.084567 31 C 4.852358 4.754638 5.348545 12.571423 5.347470 32 H 2.099454 2.151859 6.391970 9.754060 1.080675 33 H 3.230116 2.150396 6.131998 12.297836 3.149647 34 H 3.202238 4.960405 1.985896 8.184151 4.322203 35 H 5.108404 6.104104 3.321250 10.944203 6.143619 36 H 6.966839 8.969648 3.350733 7.705713 8.273152 37 H 6.967391 9.163698 4.068525 5.637038 8.189657 38 H 8.153269 10.391098 5.836385 3.486782 9.220626 39 H 6.658795 8.728127 4.893580 3.488468 7.534014 40 H 5.153605 7.237623 2.520651 5.648570 6.247222 41 H 4.114006 4.384579 4.988240 10.816162 4.448952 42 H 7.011310 6.010288 8.300432 14.993493 6.949067 43 H 6.632542 5.939051 7.431597 14.704137 6.858791 44 H 3.263232 3.972656 4.035491 10.906220 4.128664 45 H 2.518332 4.195766 2.731547 9.136638 3.753642 46 H 5.580337 6.866380 2.969357 9.614829 6.580058 47 H 6.621920 7.852567 3.465341 10.532009 7.697611 48 H 6.029982 6.830433 4.170207 11.310405 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956690 2.519005 1.506616 2.483366 17 C 7.215614 4.762417 4.811300 3.914166 4.678154 18 C 6.677825 4.354929 4.269540 3.669998 4.344966 19 C 10.407918 8.932838 8.938998 8.923502 9.256175 20 C 7.403237 5.333031 5.288326 4.936961 5.476364 21 C 8.391747 6.365242 6.524819 6.143528 6.766196 22 C 9.277794 7.445268 7.594948 7.343102 7.880541 23 C 9.278791 7.635921 7.630122 7.537700 7.919511 24 C 8.396230 6.804080 6.609810 6.600683 6.860301 25 C 7.412603 5.606966 5.352713 5.237720 5.549586 26 C 3.204915 2.506327 1.524001 2.531157 3.007157 27 C 3.587851 3.567804 2.536758 3.624013 3.676453 28 C 4.217587 4.697860 3.806900 4.769331 4.685515 29 C 4.521860 5.053484 4.347885 5.121483 5.139299 30 C 4.218849 4.367511 3.843107 4.414574 4.681713 31 C 3.563526 3.090530 2.553902 3.112150 3.644764 32 H 3.131930 4.459647 5.181408 6.616780 7.566026 33 H 1.081521 2.857831 3.534898 4.811595 5.839046 34 H 4.335968 2.641031 1.931135 2.514720 3.078166 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138701 5.719249 5.869317 4.950119 5.679213 37 H 8.627236 6.511630 6.807035 6.303956 7.043404 38 H 10.116552 8.304740 8.554904 8.274612 8.861836 39 H 8.650972 7.269101 6.959472 7.081228 7.203090 40 H 6.859411 5.126832 4.640988 4.613299 4.772104 41 H 3.896894 3.818954 2.739077 3.875388 3.820023 42 H 5.345476 6.098430 5.430804 6.173394 6.108632 43 H 4.874326 5.044108 4.688131 5.085062 5.398930 44 H 2.738726 1.091277 2.188682 2.812187 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187954 46 H 5.997296 4.197186 2.769114 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758544 2.487136 3.722536 1.400320 26 C 3.861077 6.236523 5.759899 10.323079 6.779288 27 C 4.887446 7.253955 6.587899 10.602167 7.421274 28 C 6.137512 8.538918 7.937884 11.949959 8.802699 29 C 6.574838 8.974081 8.561758 12.972716 9.575970 30 C 5.854057 8.178058 7.946993 12.753240 9.093316 31 C 4.505954 6.812633 6.585395 11.492656 7.752482 32 H 6.796839 8.031574 7.134229 9.002482 7.240006 33 H 5.689140 7.595923 7.198523 11.306362 8.075366 34 H 2.495763 4.251779 3.235777 7.130283 3.835122 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735483 2.724586 4.588732 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185235 5.879293 4.636430 2.673536 3.405708 40 H 3.775725 4.026673 2.685353 4.598117 2.150419 41 H 4.926014 7.182854 6.340642 9.870761 6.988761 42 H 7.640072 10.040852 9.639956 13.998120 10.649516 43 H 6.487421 8.717761 8.630200 13.626610 9.850528 44 H 3.344534 5.071099 4.942024 9.817071 6.063131 45 H 2.570080 3.922044 3.504004 8.052635 4.427771 46 H 2.756712 4.791879 4.175177 8.555602 5.069970 47 H 2.695440 4.495030 4.396458 9.427604 5.581910 48 H 3.437630 5.711878 5.399776 10.230767 6.521889 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039256 9.088208 9.051444 7.958925 6.743600 27 C 8.741848 9.660650 9.427682 8.221733 7.128758 28 C 10.123722 11.046639 10.796266 9.572118 8.499444 29 C 10.855939 11.877904 11.756402 10.590688 9.437944 30 C 10.305143 11.424348 11.464042 10.394479 9.156301 31 C 8.941867 10.082101 10.177197 9.156409 7.889072 32 H 8.037851 8.492147 8.202463 7.416563 6.901022 33 H 9.087107 10.060652 10.124608 9.229613 8.163947 34 H 5.159268 6.045106 5.876345 4.760292 3.578650 35 H 6.797743 8.069431 8.394879 7.546080 6.169955 36 H 2.925086 4.245389 5.260857 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134843 8.768151 7.507104 6.515332 42 H 11.935327 12.947744 12.800234 11.615209 10.482613 43 H 11.012026 12.183269 12.308785 11.288475 10.018319 44 H 7.008952 8.169715 8.489853 7.733283 6.498603 45 H 5.362448 6.454198 6.740767 6.028628 4.845950 46 H 6.426885 7.412549 7.281925 6.126514 4.895039 47 H 6.781603 7.935091 8.076581 7.110877 5.798628 48 H 7.826544 8.927461 8.917179 7.806463 6.524517 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469482 6.254170 7.026241 7.080638 33 H 3.040262 3.527264 3.895291 3.877557 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021553 4.969122 5.020732 4.064973 36 H 7.287516 8.327881 9.606341 10.008023 9.165485 37 H 8.326401 9.167677 10.531424 11.147413 10.472931 38 H 10.061822 10.679232 12.065375 12.865156 12.364980 39 H 8.196466 8.277230 9.579745 10.692849 10.636808 40 H 5.934669 6.204100 7.555360 8.545926 8.357388 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031949 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348279 3.695847 4.802803 5.519171 5.292193 47 H 4.008168 4.731925 5.658276 5.991894 5.437162 48 H 2.668166 3.178417 3.940009 4.283147 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950625 4.913437 0.000000 35 H 2.795591 7.125435 4.725417 3.519428 0.000000 36 H 7.804254 8.852270 8.521363 5.292201 5.201297 37 H 9.091294 8.502411 9.252781 5.687995 6.804479 38 H 11.009237 9.259723 10.901117 7.068902 8.938570 39 H 9.471165 7.452836 9.514772 5.040346 8.089234 40 H 7.146299 6.508949 7.576551 2.788329 5.628604 41 H 3.371775 5.127274 4.112870 3.184806 4.515874 42 H 3.388295 7.785670 4.639520 6.936892 6.027643 43 H 2.134419 7.874703 3.947425 6.557148 4.532977 44 H 2.797413 5.164552 2.698688 3.628771 2.582695 45 H 4.098319 4.601373 3.800509 2.523086 3.094033 46 H 4.289824 7.314886 6.172599 2.630096 3.062831 47 H 4.443122 8.542948 6.760334 3.901377 2.515375 48 H 3.113505 7.776567 5.645938 3.729998 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305744 0.000000 38 H 4.709720 2.464663 0.000000 39 H 6.293381 4.959748 4.301510 0.000000 40 H 4.752438 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869254 10.176430 7.457837 5.543138 42 H 11.070231 12.230509 13.939295 11.678473 9.571303 43 H 9.653194 11.093991 13.090599 11.585152 9.263820 44 H 5.957474 7.007621 8.972093 8.262079 6.071140 45 H 4.828150 5.471279 7.275480 6.600994 4.537766 46 H 5.804954 6.862502 8.439983 6.354653 4.009972 47 H 5.388640 6.970197 8.868771 7.527543 5.132590 48 H 6.710738 8.106135 9.919328 8.072203 5.681494 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962652 4.503878 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524327 6.482478 6.128972 4.755612 4.375889 47 H 4.897004 6.912710 6.021868 4.917776 4.847730 48 H 3.518094 5.185995 4.624894 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115458811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000020 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2398 624. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000015 -0.000003277 -0.000001429 2 9 -0.000001016 -0.000001365 -0.000000284 3 9 0.000001256 0.000003263 0.000001051 4 8 0.000000499 0.000000948 0.000000300 5 7 -0.000002275 0.000000728 0.000001108 6 7 -0.000002288 0.000001564 0.000001306 7 7 -0.000003028 0.000002401 0.000002126 8 7 0.000000621 -0.000000920 -0.000000657 9 7 0.000001203 0.000001234 0.000000107 10 6 -0.000002793 0.000002471 0.000001819 11 6 -0.000002732 0.000001285 0.000001466 12 6 -0.000001431 -0.000000263 0.000000320 13 6 -0.000000146 -0.000000027 0.000000054 14 6 0.000000648 -0.000001091 -0.000000713 15 6 0.000002030 -0.000000896 -0.000001001 16 6 0.000000548 -0.000001749 -0.000000839 17 6 0.000000053 -0.000002957 -0.000001279 18 6 0.000000437 -0.000001654 -0.000000992 19 6 0.000001288 0.000000590 0.000000148 20 6 0.000000588 -0.000001093 -0.000000562 21 6 0.000000088 -0.000001642 -0.000000787 22 6 0.000000176 -0.000001012 -0.000000522 23 6 0.000000861 0.000000144 -0.000000267 24 6 0.000001418 0.000000702 -0.000000281 25 6 0.000001248 0.000000100 -0.000000368 26 6 0.000000044 0.000000504 0.000000193 27 6 0.000000634 0.000001672 0.000000553 28 6 0.000000653 0.000002141 0.000000691 29 6 0.000000211 0.000001400 0.000000562 30 6 -0.000000359 0.000000199 0.000000219 31 6 -0.000000439 -0.000000216 -0.000000010 32 1 -0.000003082 0.000003170 0.000002325 33 1 -0.000002796 0.000000981 0.000001221 34 1 0.000000544 0.000000613 0.000000085 35 1 0.000000173 -0.000001879 -0.000000872 36 1 -0.000000033 -0.000003673 -0.000001600 37 1 -0.000000390 -0.000002570 -0.000001013 38 1 -0.000000085 -0.000001537 -0.000000620 39 1 0.000001940 0.000001606 0.000000138 40 1 0.000001612 0.000000562 -0.000000236 41 1 0.000001006 0.000002269 0.000000694 42 1 0.000000279 0.000001776 0.000000701 43 1 -0.000000772 -0.000000391 0.000000071 44 1 -0.000002020 -0.000000972 0.000000175 45 1 -0.000001648 -0.000000640 0.000000222 46 1 0.000002520 -0.000000174 -0.000000840 47 1 0.000002542 -0.000001730 -0.000001537 48 1 0.000002195 -0.000000598 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000037 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= 8.64D-12 DEPred=-3.31D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00280 0.00356 0.00416 0.00688 Eigenvalues --- 0.00827 0.01000 0.01315 0.01393 0.01651 Eigenvalues --- 0.01739 0.01820 0.01927 0.02097 0.02103 Eigenvalues --- 0.02151 0.02161 0.02195 0.02200 0.02204 Eigenvalues --- 0.02211 0.02214 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02280 0.02303 0.02443 Eigenvalues --- 0.02491 0.02800 0.03144 0.03828 0.04541 Eigenvalues --- 0.04917 0.05127 0.05292 0.05482 0.05569 Eigenvalues --- 0.05665 0.05979 0.06671 0.06837 0.07285 Eigenvalues --- 0.07882 0.08437 0.08694 0.09494 0.12711 Eigenvalues --- 0.14882 0.15526 0.15946 0.15965 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16029 0.16052 0.16252 0.17204 0.17619 Eigenvalues --- 0.18926 0.19813 0.21838 0.22022 0.22041 Eigenvalues --- 0.22870 0.22948 0.23399 0.23695 0.24118 Eigenvalues --- 0.24631 0.24772 0.24918 0.24935 0.25008 Eigenvalues --- 0.25196 0.25608 0.25919 0.26460 0.27372 Eigenvalues --- 0.28784 0.29413 0.29798 0.30606 0.31454 Eigenvalues --- 0.33234 0.34184 0.34269 0.34569 0.34590 Eigenvalues --- 0.34708 0.34858 0.34985 0.35436 0.35472 Eigenvalues --- 0.35500 0.35516 0.35548 0.35589 0.35677 Eigenvalues --- 0.35728 0.35830 0.36117 0.36284 0.37614 Eigenvalues --- 0.38965 0.39437 0.40363 0.42542 0.42576 Eigenvalues --- 0.43135 0.43811 0.45838 0.46077 0.46613 Eigenvalues --- 0.46950 0.46978 0.47157 0.47458 0.47711 Eigenvalues --- 0.48050 0.49250 0.50419 0.51907 0.52441 Eigenvalues --- 0.53254 0.53697 0.54222 0.56418 0.60085 Eigenvalues --- 0.65035 0.68352 1.30654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.82983983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51440673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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2.09171 A59 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 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0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.195579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963114 7.944609 6.662038 2 9 0 -2.015810 10.801269 2.890771 3 9 0 2.345753 9.537596 -0.061187 4 8 0 1.107314 8.410631 4.436696 5 7 0 1.135637 11.166843 5.059075 6 7 0 2.180000 10.896486 5.867470 7 7 0 2.709434 12.546120 4.417493 8 7 0 -0.482218 7.355778 6.490051 9 7 0 3.711447 4.228839 12.043210 10 6 0 3.096577 11.747760 5.447575 11 6 0 1.470221 12.146302 4.199451 12 6 0 -0.086481 10.391512 5.136535 13 6 0 -0.045266 9.172129 4.180291 14 6 0 -1.329629 8.305958 4.364286 15 6 0 -1.301508 7.077252 3.445356 16 6 0 -1.462135 7.859041 5.796975 17 6 0 -2.194847 7.254613 8.033995 18 6 0 -0.875711 7.013209 7.768936 19 6 0 2.937647 4.701831 11.323419 20 6 0 0.107757 6.425897 8.697054 21 6 0 -0.142584 6.375409 10.074521 22 6 0 0.779815 5.808039 10.939371 23 6 0 1.975769 5.288798 10.429599 24 6 0 2.242239 5.341709 9.057266 25 6 0 1.310295 5.908160 8.200316 26 6 0 0.058550 9.665425 2.742076 27 6 0 1.172728 9.356796 1.962740 28 6 0 1.261839 9.847932 0.669272 29 6 0 0.281023 10.645967 0.102860 30 6 0 -0.835392 10.960053 0.871439 31 6 0 -0.924255 10.467946 2.162705 32 1 0 4.075228 11.799011 5.903068 33 1 0 0.787049 12.529996 3.453969 34 1 0 0.981010 7.981516 5.302111 35 1 0 -2.195639 8.925338 4.117001 36 1 0 -2.751470 7.049421 8.936283 37 1 0 -1.056420 6.797242 10.478931 38 1 0 0.584991 5.772043 12.005138 39 1 0 3.171308 4.938346 8.670636 40 1 0 1.505908 5.946839 7.135010 41 1 0 1.964471 8.741319 2.369792 42 1 0 0.393646 11.009117 -0.911512 43 1 0 -1.635855 11.580344 0.485822 44 1 0 -0.933758 11.037835 4.901436 45 1 0 -0.172729 10.050774 6.169872 46 1 0 -0.412620 6.478396 3.654127 47 1 0 -2.188514 6.461712 3.609454 48 1 0 -1.281065 7.383851 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824971 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662372 4.225984 4.799451 0.000000 5 N 5.454543 3.842760 5.507804 2.825749 0.000000 6 N 5.983021 5.145350 6.084655 3.062229 1.348069 7 N 7.641315 5.263395 5.407592 4.435023 2.188806 8 N 2.555611 5.213265 7.461667 2.802783 4.380566 9 N 9.344181 12.639836 13.287756 9.062447 10.175895 10 C 7.256634 5.793928 5.982894 4.014408 2.081751 11 C 6.585820 3.959063 5.071976 3.760748 1.345452 12 C 4.073022 2.988925 5.801831 2.416362 1.449382 13 C 4.022401 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883041 2.440264 3.839912 15 C 3.722941 3.832244 5.625980 2.926274 5.026780 16 C 1.734530 4.172443 7.185793 2.959169 4.270184 17 C 1.717148 6.250087 9.558297 5.018088 5.936988 18 C 2.539682 6.280583 8.835224 4.121772 5.351780 19 C 8.189204 11.526033 12.383223 8.033198 9.180720 20 C 3.984725 7.574057 9.560234 4.805094 6.063662 21 C 4.697108 8.643118 10.905220 6.122863 7.053112 22 C 6.072070 9.875618 11.720667 7.011814 7.963748 23 C 6.755769 10.156474 11.324564 6.812851 8.006233 24 C 6.293481 9.271647 10.038046 5.661802 7.151383 25 C 4.977495 7.949639 9.082809 4.524202 6.127940 26 C 5.240016 2.369646 3.620210 2.355026 2.963588 27 C 6.417388 3.621397 2.346265 2.649522 3.586772 28 C 7.575362 4.072701 1.343409 4.035244 4.585392 29 C 7.800293 3.615523 2.349150 4.945869 5.056257 30 C 6.866669 2.344419 3.607334 4.794238 4.632926 31 C 5.546907 1.353764 4.062536 3.678430 3.622232 32 H 8.060442 6.868055 6.608889 4.737075 3.123005 33 H 6.736557 3.340914 4.872406 4.247056 2.134493 34 H 4.172155 4.769329 5.748815 0.974185 3.198325 35 H 2.833383 2.248354 6.201319 3.358069 4.124227 36 H 2.453232 7.153026 10.636126 6.081891 6.862617 37 H 4.418213 8.633240 11.409575 6.617656 7.298861 38 H 6.771840 10.729817 12.762283 8.032203 8.812201 39 H 7.120620 9.730719 9.903503 5.851759 7.482079 40 H 4.918023 7.347214 8.086045 3.675602 5.629835 41 H 6.583253 4.511924 2.586328 2.261894 3.715155 42 H 8.832764 4.506222 2.588272 5.988721 6.018583 43 H 7.288747 2.556385 4.508353 5.760336 5.363468 44 H 4.097078 2.295555 6.134618 3.359190 2.079396 45 H 3.530496 3.835713 6.740342 2.707855 2.047267 46 H 4.207414 4.673346 5.547151 2.579951 5.133470 47 H 3.480986 4.402055 6.595016 3.917282 5.940508 48 H 4.618753 3.530191 4.882205 3.304287 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473436 6.435976 0.000000 9 N 9.216432 11.328405 7.629033 0.000000 10 C 1.319505 1.359532 5.760559 10.020710 0.000000 11 C 2.201843 1.320244 5.657561 11.368108 2.088464 12 C 2.434379 3.602291 3.347281 10.005246 3.473905 13 C 3.282041 4.362162 2.970698 10.018708 4.255710 14 C 4.613880 5.856265 2.477867 10.049936 5.710588 15 C 5.707371 6.851367 3.165278 10.352115 6.720542 16 C 4.743015 6.424459 1.301486 8.885931 6.002173 17 C 6.090679 8.070385 2.308051 7.753284 7.407909 18 C 5.294600 7.395846 1.381209 6.860331 6.601800 19 C 8.289461 10.453552 6.488479 1.157837 9.175833 20 C 5.682157 7.908255 2.466498 5.386131 6.914794 21 C 6.598016 8.843848 3.731608 4.830843 7.795059 22 C 7.319631 9.573926 4.876953 3.508104 8.414719 23 C 7.231936 9.452640 5.082730 2.596118 8.233769 24 C 6.405796 8.581917 4.250851 3.508976 7.402516 25 C 5.575120 7.767230 2.869444 4.832544 6.698456 26 C 3.972927 4.258241 4.435562 11.375905 4.570061 27 C 4.316498 4.308024 5.219144 11.591243 4.643488 28 C 5.381797 4.839929 6.567651 12.920575 5.459651 29 C 6.074504 5.303190 7.225240 13.982821 6.140625 30 C 5.835833 5.258888 6.684634 13.812728 6.084561 31 C 4.852353 4.754637 5.348543 12.571418 5.347466 32 H 2.099454 2.151859 6.391963 9.754034 1.080675 33 H 3.230116 2.150396 6.131995 12.297819 3.149647 34 H 3.202227 4.960404 1.985897 8.184148 4.322196 35 H 5.108403 6.104106 3.321250 10.944202 6.143619 36 H 6.966845 8.969651 3.350734 7.705710 8.273158 37 H 6.967337 9.163639 4.068517 5.637039 8.189600 38 H 8.153217 10.391041 5.836381 3.486782 9.220569 39 H 6.658818 8.728159 4.893585 3.488468 7.534044 40 H 5.153646 7.237671 2.520659 5.648571 6.247267 41 H 4.113994 4.384582 4.988240 10.816164 4.448944 42 H 7.011301 6.010287 8.300432 14.993492 6.949059 43 H 6.632537 5.939049 7.431595 14.704132 6.858786 44 H 3.263233 3.972654 4.035484 10.906204 4.128664 45 H 2.518335 4.195766 2.731538 9.136621 3.753644 46 H 5.580330 6.866384 2.969362 9.614840 6.580055 47 H 6.621916 7.852569 3.465348 10.532023 7.697609 48 H 6.029974 6.830434 4.170211 11.310413 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338080 1.550160 0.000000 14 C 4.755479 2.547807 1.560030 0.000000 15 C 5.826356 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956690 2.519005 1.506616 2.483366 17 C 7.215614 4.762417 4.811300 3.914166 4.678154 18 C 6.677819 4.354922 4.269538 3.669998 4.344969 19 C 10.407901 8.932824 8.938994 8.923503 9.256184 20 C 7.403227 5.333022 5.288322 4.936961 5.476370 21 C 8.391710 6.365213 6.524804 6.143524 6.766205 22 C 9.277757 7.445240 7.594935 7.343099 7.880551 23 C 9.278776 7.635907 7.630117 7.537701 7.919518 24 C 8.396241 6.804085 6.609817 6.600687 6.860305 25 C 7.412619 5.606976 5.352723 5.237725 5.549590 26 C 3.204920 2.506326 1.524001 2.531157 3.007158 27 C 3.587858 3.567803 2.536758 3.624013 3.676454 28 C 4.217593 4.697860 3.806900 4.769331 4.685516 29 C 4.521864 5.053483 4.347885 5.121483 5.139300 30 C 4.218851 4.367511 3.843107 4.414575 4.681715 31 C 3.563528 3.090530 2.553902 3.112150 3.644766 32 H 3.131930 4.459647 5.181404 6.616778 7.566020 33 H 1.081521 2.857831 3.534906 4.811600 5.839055 34 H 4.335970 2.641028 1.931135 2.514723 3.078169 35 H 4.880568 2.763633 2.165414 1.093049 2.160093 36 H 8.138702 5.719251 5.869318 4.950119 5.679212 37 H 8.627180 6.511586 6.807010 6.303947 7.043412 38 H 10.116500 8.304702 8.554885 8.274607 8.861847 39 H 8.651001 7.269117 6.959487 7.081235 7.203094 40 H 6.859455 5.126862 4.641013 4.613309 4.772103 41 H 3.896902 3.818954 2.739077 3.875389 3.820023 42 H 5.345480 6.098429 5.430804 6.173394 6.108634 43 H 4.874327 5.044108 4.688131 5.085063 5.398932 44 H 2.738723 1.091277 2.188682 2.812187 4.235756 45 H 3.312565 1.091479 2.178692 2.764587 4.187955 46 H 5.997302 4.197187 2.769114 2.164536 1.091942 47 H 6.785942 4.711034 3.502246 2.169953 1.092060 48 H 5.787811 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715907 3.024654 2.501996 3.721348 1.400941 22 C 5.973039 4.402545 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539751 4.939029 3.765012 2.455297 2.420997 25 C 4.155521 3.758540 2.487135 3.722536 1.400320 26 C 3.861077 6.236524 5.759897 10.323076 6.779286 27 C 4.887446 7.253956 6.587899 10.602167 7.421275 28 C 6.137513 8.538919 7.937884 11.949960 8.802699 29 C 6.574839 8.974081 8.561757 12.972715 9.575969 30 C 5.854057 8.178057 7.946991 12.753237 9.093313 31 C 4.505954 6.812633 6.585392 11.492652 7.752478 32 H 6.796839 8.031579 7.134225 9.002458 7.239996 33 H 5.689141 7.595921 7.198517 11.306346 8.075357 34 H 2.495766 4.251782 3.235778 7.130281 3.835122 35 H 2.120691 4.258424 4.328404 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817960 2.735492 2.724586 4.588733 2.160623 38 H 6.862039 5.069072 4.649683 2.673029 3.405686 39 H 6.185239 5.879288 4.636429 2.673536 3.405708 40 H 3.775729 4.026665 2.685351 4.598118 2.150419 41 H 4.926015 7.182856 6.340643 9.870763 6.988763 42 H 7.640072 10.040852 9.639955 13.998119 10.649516 43 H 6.487421 8.717761 8.630197 13.626605 9.850525 44 H 3.344534 5.071099 4.942018 9.817056 6.063121 45 H 2.570080 3.922044 3.503996 8.052619 4.427759 46 H 2.756712 4.791878 4.175181 8.555613 5.069977 47 H 2.695441 4.495031 4.396464 9.427617 5.581919 48 H 3.437630 5.711878 5.399779 10.230775 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039242 9.088196 9.051442 7.958934 6.743611 27 C 8.741837 9.660640 9.427682 8.221745 7.128771 28 C 10.123711 11.046630 10.796267 9.572130 8.499458 29 C 10.855926 11.877892 11.756401 10.590699 9.437956 30 C 10.305128 11.424334 11.464038 10.394487 9.156311 31 C 8.941851 10.082086 10.177192 9.156416 7.889082 32 H 8.037812 8.492105 8.202443 7.416573 6.901038 33 H 9.087071 10.060616 10.124594 9.229625 8.163964 34 H 5.159258 6.045096 5.876343 4.760301 3.578663 35 H 6.797737 8.069425 8.394877 7.546084 6.169960 36 H 2.925093 4.245393 5.260853 5.279019 4.282763 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330669 9.134836 8.768153 7.507117 6.515347 42 H 11.935314 12.947733 12.800233 11.615221 10.482625 43 H 11.012010 12.183254 12.308781 11.288483 10.018328 44 H 7.008922 8.169686 8.489839 7.733287 6.498612 45 H 5.362415 6.454166 6.740751 6.028632 4.845958 46 H 6.426896 7.412561 7.281934 6.126520 4.895043 47 H 6.781621 7.935109 8.076593 7.110881 5.798629 48 H 7.826550 8.927468 8.917186 7.806468 6.524521 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538751 5.469471 6.254158 7.026231 7.080631 33 H 3.040274 3.527280 3.895309 3.877571 3.430233 34 H 3.200041 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064973 36 H 7.287517 8.327882 9.606342 10.008023 9.165485 37 H 8.326377 9.167657 10.531403 11.147389 10.472905 38 H 10.061803 10.679216 12.065358 12.865138 12.364958 39 H 8.196484 8.277252 9.579767 10.692870 10.636826 40 H 5.934694 6.204127 7.555387 8.545951 8.357411 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031948 45 H 3.457133 4.471222 5.688210 6.113001 5.416577 46 H 3.348282 3.695850 4.802806 5.519174 5.292196 47 H 4.008168 4.731926 5.658276 5.991894 5.437162 48 H 2.668166 3.178417 3.940010 4.283148 3.913527 31 32 33 34 35 31 C 0.000000 32 H 6.384112 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434889 4.950616 4.913442 0.000000 35 H 2.795591 7.125434 4.725420 3.519430 0.000000 36 H 7.804255 8.852278 8.521361 5.292204 5.201298 37 H 9.091268 8.502354 9.252725 5.687978 6.804467 38 H 11.009215 9.259663 10.901066 7.068888 8.938562 39 H 9.471181 7.452867 9.514801 5.040362 8.089241 40 H 7.146321 6.508994 7.576593 2.788359 5.628613 41 H 3.371775 5.127262 4.112887 3.184806 4.515874 42 H 3.388295 7.785659 4.639533 6.936893 6.027643 43 H 2.134419 7.874697 3.947430 6.557148 4.532977 44 H 2.797412 5.164553 2.698681 3.628769 2.582697 45 H 4.098318 4.601376 3.800506 2.523084 3.094035 46 H 4.289827 7.314880 6.172611 2.630100 3.062831 47 H 4.443123 8.542944 6.760341 3.901381 2.515374 48 H 3.113507 7.776559 5.645949 3.729999 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305765 0.000000 38 H 4.709728 2.464665 0.000000 39 H 6.293370 4.959749 4.301511 0.000000 40 H 4.752424 4.297733 4.959515 2.479670 0.000000 41 H 8.259626 8.869236 10.176417 7.457860 5.543167 42 H 11.070232 12.230486 13.939276 11.678494 9.571327 43 H 9.653195 11.093964 13.090576 11.585169 9.263841 44 H 5.957476 7.007576 8.972054 8.262094 6.071166 45 H 4.828152 5.471230 7.275439 6.601009 4.537796 46 H 5.804952 6.862513 8.439997 6.354656 4.009969 47 H 5.388640 6.970218 8.868793 7.527543 5.132581 48 H 6.710738 8.106140 9.919336 8.072208 5.681495 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524329 6.482481 6.128976 4.755613 4.375889 47 H 4.897004 6.912711 6.021869 4.917777 4.847731 48 H 3.518092 5.185997 4.624897 4.443377 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117246521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000040 0.000000 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3145 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000068 -0.000003213 -0.000001404 2 9 -0.000001038 -0.000001372 -0.000000284 3 9 0.000001214 0.000003281 0.000001061 4 8 0.000000532 0.000000983 0.000000272 5 7 -0.000002286 0.000000894 0.000001074 6 7 -0.000002215 0.000001586 0.000001408 7 7 -0.000003195 0.000002325 0.000002070 8 7 0.000000549 -0.000000989 -0.000000693 9 7 0.000001176 0.000001217 0.000000079 10 6 -0.000002768 0.000002423 0.000001920 11 6 -0.000002761 0.000001232 0.000001320 12 6 -0.000001448 -0.000000271 0.000000315 13 6 -0.000000136 -0.000000039 0.000000045 14 6 0.000000748 -0.000001128 -0.000000669 15 6 0.000001998 -0.000000890 -0.000001023 16 6 0.000000493 -0.000001734 -0.000000839 17 6 0.000000115 -0.000002940 -0.000001285 18 6 0.000000452 -0.000001691 -0.000000850 19 6 0.000001124 0.000000735 0.000000012 20 6 0.000000611 -0.000001071 -0.000000697 21 6 0.000000141 -0.000001707 -0.000000738 22 6 0.000000229 -0.000001105 -0.000000643 23 6 0.000000994 0.000000057 -0.000000237 24 6 0.000001353 0.000000784 -0.000000070 25 6 0.000001274 0.000000129 -0.000000318 26 6 0.000000096 0.000000460 0.000000133 27 6 0.000000614 0.000001650 0.000000604 28 6 0.000000672 0.000002121 0.000000687 29 6 0.000000273 0.000001406 0.000000504 30 6 -0.000000385 0.000000196 0.000000273 31 6 -0.000000444 -0.000000206 -0.000000009 32 1 -0.000003055 0.000003195 0.000002353 33 1 -0.000002725 0.000000965 0.000001245 34 1 0.000000503 0.000000613 0.000000091 35 1 0.000000163 -0.000001836 -0.000000878 36 1 -0.000000067 -0.000003668 -0.000001601 37 1 -0.000000454 -0.000002614 -0.000000990 38 1 -0.000000126 -0.000001580 -0.000000640 39 1 0.000001946 0.000001658 0.000000125 40 1 0.000001660 0.000000604 -0.000000248 41 1 0.000000988 0.000002298 0.000000689 42 1 0.000000271 0.000001770 0.000000702 43 1 -0.000000790 -0.000000392 0.000000062 44 1 -0.000002023 -0.000000966 0.000000189 45 1 -0.000001610 -0.000000655 0.000000223 46 1 0.000002520 -0.000000156 -0.000000841 47 1 0.000002547 -0.000001740 -0.000001540 48 1 0.000002204 -0.000000621 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001381 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 0.000000051 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= -8.19D-12 DEPred=-1.20D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00265 0.00295 0.00366 0.00698 Eigenvalues --- 0.00844 0.01000 0.01315 0.01431 0.01647 Eigenvalues --- 0.01727 0.01819 0.01925 0.02095 0.02103 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02205 Eigenvalues --- 0.02210 0.02214 0.02230 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02287 0.02303 0.02448 Eigenvalues --- 0.02490 0.02797 0.03144 0.03889 0.04552 Eigenvalues --- 0.04936 0.05117 0.05336 0.05482 0.05563 Eigenvalues --- 0.05666 0.06000 0.06685 0.06847 0.07344 Eigenvalues --- 0.07883 0.08441 0.08713 0.09504 0.12771 Eigenvalues --- 0.14922 0.15545 0.15950 0.15970 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16032 0.16054 0.16253 0.17237 0.17620 Eigenvalues --- 0.18901 0.20031 0.21919 0.22040 0.22080 Eigenvalues --- 0.22831 0.22960 0.23371 0.23697 0.24129 Eigenvalues --- 0.24645 0.24761 0.24914 0.24937 0.25014 Eigenvalues --- 0.25171 0.25666 0.25937 0.26630 0.27389 Eigenvalues --- 0.28708 0.29413 0.29784 0.30592 0.31405 Eigenvalues --- 0.33241 0.34238 0.34376 0.34581 0.34595 Eigenvalues --- 0.34722 0.34866 0.34987 0.35443 0.35475 Eigenvalues --- 0.35499 0.35519 0.35550 0.35594 0.35693 Eigenvalues --- 0.35721 0.35831 0.36111 0.36348 0.37771 Eigenvalues --- 0.38946 0.39481 0.40287 0.42478 0.42574 Eigenvalues --- 0.43154 0.43876 0.45839 0.46165 0.46568 Eigenvalues --- 0.46948 0.47127 0.47142 0.47508 0.47718 Eigenvalues --- 0.48061 0.49244 0.50389 0.51997 0.52579 Eigenvalues --- 0.53234 0.53675 0.54214 0.56478 0.60157 Eigenvalues --- 0.65042 0.68538 1.30746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.67397811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56985800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 -0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07976 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12111 -0.00000 0.00000 -0.00001 -0.00001 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11211 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 0.00000 0.00000 -0.00001 -0.00001 1.22660 D6 -0.89398 -0.00000 0.00000 -0.00001 -0.00001 -0.89399 D7 -2.99175 0.00000 0.00000 -0.00001 -0.00001 -2.99176 D8 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D11 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07848 0.00000 0.00000 -0.00000 -0.00000 -3.07848 D13 0.07125 0.00000 0.00000 -0.00001 -0.00001 0.07124 D14 -1.57553 -0.00000 0.00000 -0.00002 -0.00002 -1.57555 D15 2.56948 -0.00000 0.00000 -0.00002 -0.00002 2.56946 D16 0.51650 -0.00000 0.00000 -0.00002 -0.00002 0.51648 D17 1.48813 -0.00000 0.00000 -0.00002 -0.00002 1.48811 D18 -0.65005 -0.00000 0.00000 -0.00002 -0.00002 -0.65007 D19 -2.70303 -0.00000 0.00000 -0.00002 -0.00002 -2.70305 D20 -0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00324 D21 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00658 D27 -3.12777 0.00000 0.00000 0.00001 0.00001 -3.12776 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14096 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D102 0.02562 -0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.758147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944593 6.662037 2 9 0 -2.015806 10.801285 2.890778 3 9 0 2.345734 9.537572 -0.061197 4 8 0 1.107304 8.410620 4.436690 5 7 0 1.135661 11.166828 5.059068 6 7 0 2.180014 10.896471 5.867476 7 7 0 2.709480 12.546077 4.417479 8 7 0 -0.482222 7.355793 6.490058 9 7 0 3.711463 4.228879 12.043218 10 6 0 3.096605 11.747728 5.447577 11 6 0 1.470264 12.146271 4.199433 12 6 0 -0.086467 10.391513 5.136534 13 6 0 -0.045270 9.172129 4.180290 14 6 0 -1.329641 8.305971 4.364293 15 6 0 -1.301542 7.077269 3.445357 16 6 0 -1.462142 7.859049 5.796981 17 6 0 -2.194858 7.254593 8.033992 18 6 0 -0.875717 7.013207 7.768939 19 6 0 2.937659 4.701862 11.323425 20 6 0 0.107755 6.425902 8.697057 21 6 0 -0.142627 6.375327 10.074513 22 6 0 0.779776 5.807965 10.939364 23 6 0 1.975777 5.288820 10.429604 24 6 0 2.242287 5.341817 9.057283 25 6 0 1.310338 5.908258 8.200332 26 6 0 0.058544 9.665423 2.742075 27 6 0 1.172715 9.356784 1.962734 28 6 0 1.261826 9.847919 0.669266 29 6 0 0.281015 10.645962 0.102858 30 6 0 -0.835394 10.960059 0.871441 31 6 0 -0.924256 10.467952 2.162708 32 1 0 4.075253 11.798975 5.903077 33 1 0 0.787102 12.529959 3.453939 34 1 0 0.981002 7.981513 5.302109 35 1 0 -2.195646 8.925362 4.117017 36 1 0 -2.751485 7.049391 8.936275 37 1 0 -1.056501 6.797082 10.478917 38 1 0 0.584919 5.771901 12.005123 39 1 0 3.171392 4.938527 8.670661 40 1 0 1.505985 5.947002 7.135034 41 1 0 1.964455 8.741299 2.369783 42 1 0 0.393637 11.009111 -0.911515 43 1 0 -1.635853 11.580357 0.485826 44 1 0 -0.933737 11.037847 4.901438 45 1 0 -0.172714 10.050777 6.169871 46 1 0 -0.412658 6.478402 3.654117 47 1 0 -2.188552 6.461737 3.609461 48 1 0 -1.281106 7.383872 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824988 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225983 4.799450 0.000000 5 N 5.454573 3.842766 5.507801 2.825746 0.000000 6 N 5.983044 5.145357 6.084672 3.062239 1.348069 7 N 7.641346 5.263406 5.407583 4.435013 2.188806 8 N 2.555611 5.213263 7.461665 2.802780 4.380556 9 N 9.344184 12.639830 13.287751 9.062444 10.175866 10 C 7.256659 5.793938 5.982908 4.014412 2.081750 11 C 6.585854 3.959072 5.071955 3.760734 1.345452 12 C 4.073052 2.988927 5.801830 2.416363 1.449383 13 C 4.022413 2.863565 4.882690 1.405013 2.479047 14 C 2.842271 2.978030 5.883042 2.440265 3.839912 15 C 3.722922 3.832235 5.625979 2.926278 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270187 17 C 1.717148 6.250099 9.558298 5.018093 5.937012 18 C 2.539683 6.280589 8.835225 4.121774 5.351786 19 C 8.189207 11.526028 12.383218 8.033195 9.180694 20 C 3.984726 7.574059 9.560233 4.805094 6.063657 21 C 4.697106 8.643146 10.905245 6.122892 7.053169 22 C 6.072069 9.875640 11.720689 7.011837 7.963790 23 C 6.755772 10.156471 11.324561 6.812849 8.006212 24 C 6.293487 9.271620 10.038015 5.661769 7.151300 25 C 4.977500 7.949611 9.082777 4.524162 6.127855 26 C 5.240024 2.369646 3.620210 2.355026 2.963589 27 C 6.417392 3.621397 2.346264 2.649521 3.586770 28 C 7.575367 4.072701 1.343409 4.035243 4.585390 29 C 7.800301 3.615524 2.349150 4.945867 5.056258 30 C 6.866679 2.344419 3.607334 4.794237 4.632929 31 C 5.546919 1.353764 4.062536 3.678430 3.622236 32 H 8.060463 6.868066 6.608914 4.737083 3.123005 33 H 6.736594 3.340922 4.872361 4.247032 2.134493 34 H 4.172160 4.769328 5.748815 0.974185 3.198315 35 H 2.833383 2.248353 6.201324 3.358069 4.124226 36 H 2.453230 7.153039 10.636127 6.081897 6.862647 37 H 4.418209 8.633294 11.409623 6.617709 7.298974 38 H 6.771837 10.729853 12.762321 8.032241 8.812277 39 H 7.120626 9.730673 9.903447 5.851701 7.481947 40 H 4.918033 7.347162 8.085983 3.675517 5.629685 41 H 6.583255 4.511924 2.586328 2.261893 3.715151 42 H 8.832770 4.506222 2.588272 5.988720 6.018583 43 H 7.288760 2.556386 4.508353 5.760335 5.363473 44 H 4.097116 2.295559 6.134616 3.359191 2.079397 45 H 3.530530 3.835714 6.740340 2.707855 2.047266 46 H 4.207397 4.673338 5.547144 2.579956 5.133470 47 H 3.480955 4.402047 6.595017 3.917285 5.940508 48 H 4.618735 3.530176 4.882208 3.304294 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216394 11.328356 7.629035 0.000000 10 C 1.319504 1.359532 5.760544 10.020660 0.000000 11 C 2.201843 1.320244 5.657548 11.368071 2.088464 12 C 2.434378 3.602291 3.347275 10.005230 3.473904 13 C 3.282049 4.362159 2.970696 10.018703 4.255715 14 C 4.613884 5.856263 2.477869 10.049940 5.710591 15 C 5.707381 6.851364 3.165291 10.352138 6.720549 16 C 4.743016 6.424460 1.301486 8.885933 6.002173 17 C 6.090696 8.070409 2.308050 7.753287 7.407927 18 C 5.294601 7.395848 1.381209 6.860333 6.601799 19 C 8.289426 10.453510 6.488480 1.157837 9.175788 20 C 5.682145 7.908243 2.466498 5.386132 6.914780 21 C 6.598073 8.843908 3.731616 4.830843 7.795118 22 C 7.319673 9.573970 4.876959 3.508104 8.414761 23 C 7.231907 9.452605 5.082732 2.596118 8.233732 24 C 6.405695 8.581807 4.250846 3.508977 7.402401 25 C 5.575018 7.767124 2.869437 4.832545 6.698345 26 C 3.972939 4.258240 4.435561 11.375900 4.570071 27 C 4.316515 4.308017 5.219142 11.591239 4.643501 28 C 5.381814 4.839924 6.567650 12.920570 5.459666 29 C 6.074518 5.303191 7.225239 13.982816 6.140640 30 C 5.835845 5.258894 6.684633 13.812722 6.084575 31 C 4.852363 4.754643 5.348541 12.571413 5.347477 32 H 2.099454 2.151859 6.391947 9.753975 1.080675 33 H 3.230116 2.150397 6.131982 12.297786 3.149647 34 H 3.202226 4.960388 1.985894 8.184145 4.322189 35 H 5.108403 6.104107 3.321248 10.944202 6.143619 36 H 6.966867 8.969683 3.350733 7.705718 8.273182 37 H 6.967454 9.163765 4.068531 5.637037 8.189723 38 H 8.153297 10.391128 5.836389 3.486782 9.220655 39 H 6.658661 8.727985 4.893577 3.488470 7.533862 40 H 5.153471 7.237493 2.520645 5.648571 6.247080 41 H 4.114011 4.384570 4.988239 10.816160 4.448955 42 H 7.011316 6.010289 8.300431 14.993487 6.949075 43 H 6.632548 5.939059 7.431595 14.704126 6.858800 44 H 3.263230 3.972657 4.035481 10.906189 4.128663 45 H 2.518328 4.195765 2.731530 9.136604 3.753638 46 H 5.580344 6.866378 2.969380 9.614871 6.580063 47 H 6.621923 7.852566 3.465363 10.532051 7.697614 48 H 6.029987 6.830431 4.170222 11.310438 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550161 0.000000 14 C 4.755476 2.547808 1.560030 0.000000 15 C 5.826347 3.914167 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519006 1.506616 2.483367 17 C 7.215641 4.762442 4.811309 3.914166 4.678144 18 C 6.677825 4.354931 4.269542 3.670000 4.344973 19 C 10.407869 8.932810 8.938990 8.923507 9.256206 20 C 7.403220 5.333022 5.288323 4.936964 5.476381 21 C 8.391769 6.365261 6.524834 6.143534 6.766205 22 C 9.277800 7.445276 7.594958 7.343108 7.880556 23 C 9.278750 7.635897 7.630114 7.537704 7.919538 24 C 8.396149 6.804029 6.609786 6.600684 6.860338 25 C 7.412528 5.606916 5.352688 5.237720 5.549621 26 C 3.204911 2.506326 1.524001 2.531157 3.007155 27 C 3.587840 3.567802 2.536757 3.624013 3.676453 28 C 4.217576 4.697858 3.806899 4.769332 4.685514 29 C 4.521855 5.053482 4.347884 5.121484 5.139296 30 C 4.218849 4.367511 3.843107 4.414575 4.681709 31 C 3.563528 3.090530 2.553902 3.112150 3.644759 32 H 3.131929 4.459646 5.181411 6.616782 7.566031 33 H 1.081521 2.857831 3.534891 4.811592 5.839036 34 H 4.335952 2.641024 1.931134 2.514725 3.078180 35 H 4.880568 2.763630 2.165413 1.093049 2.160093 36 H 8.138736 5.719278 5.869328 4.950117 5.679199 37 H 8.627299 6.511679 6.807065 6.303965 7.043402 38 H 10.116581 8.304763 8.554922 8.274620 8.861846 39 H 8.650854 7.269027 6.959434 7.081227 7.203135 40 H 6.859298 5.126752 4.640943 4.613298 4.772151 41 H 3.896881 3.818952 2.739077 3.875389 3.820025 42 H 5.345470 6.098428 5.430803 6.173394 6.108629 43 H 4.874330 5.044108 4.688132 5.085064 5.398925 44 H 2.738729 1.091277 2.188683 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764587 4.187957 46 H 5.997291 4.197190 2.769115 2.164536 1.091942 47 H 6.785936 4.711035 3.502246 2.169953 1.092061 48 H 5.787801 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861078 6.236530 5.759901 10.323072 6.779286 27 C 4.887446 7.253960 6.587901 10.602163 7.421274 28 C 6.137513 8.538923 7.937886 11.949955 8.802699 29 C 6.574840 8.974086 8.561760 12.972710 9.575969 30 C 5.854060 8.178066 7.946996 12.753232 9.093314 31 C 4.505956 6.812642 6.585397 11.492647 7.752479 32 H 6.796838 8.031594 7.134222 9.002405 7.239978 33 H 5.689142 7.595950 7.198524 11.306317 8.075352 34 H 2.495766 4.251786 3.235780 7.130278 3.835121 35 H 2.120691 4.258422 4.328404 9.804136 5.703483 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817971 2.735476 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879298 4.636431 2.673537 3.405709 40 H 3.775723 4.026680 2.685355 4.598117 2.150419 41 H 4.926014 7.182858 6.340644 9.870759 6.988762 42 H 7.640073 10.040857 9.639958 13.998114 10.649516 43 H 6.487424 8.717771 8.630203 13.626601 9.850527 44 H 3.344543 5.071128 4.942030 9.817043 6.063124 45 H 2.570086 3.922073 3.504007 8.052604 4.427759 46 H 2.756714 4.791870 4.175189 8.555642 5.069993 47 H 2.695440 4.495012 4.396466 9.427643 5.581930 48 H 3.437629 5.711868 5.399783 10.230798 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039270 9.088218 9.051438 7.958904 6.743578 27 C 8.741863 9.660663 9.427679 8.221713 7.128738 28 C 10.123738 11.046652 10.796263 9.572099 8.499426 29 C 10.855953 11.877914 11.756397 10.590669 9.437925 30 C 10.305156 11.424356 11.464035 10.394459 9.156282 31 C 8.941879 10.082108 10.177189 9.156387 7.889052 32 H 8.037870 8.492147 8.202400 7.416446 6.900919 33 H 9.087128 10.060658 10.124571 9.229540 8.163881 34 H 5.159285 6.045118 5.876340 4.760270 3.578623 35 H 6.797744 8.069431 8.394877 7.546077 6.169952 36 H 2.925080 4.245387 5.260861 5.279036 4.282781 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330695 9.134858 8.768150 7.507085 6.515312 42 H 11.935341 12.947755 12.800230 11.615191 10.482595 43 H 11.012038 12.183276 12.308778 11.288455 10.018301 44 H 7.008970 8.169722 8.489830 7.733236 6.498559 45 H 5.362469 6.454204 6.740740 6.028572 4.845893 46 H 6.426899 7.412571 7.281961 6.126562 4.895085 47 H 6.781606 7.935104 8.076616 7.110930 5.798678 48 H 7.826553 8.927476 8.917206 7.806499 6.524548 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469490 6.254180 7.026252 7.080649 33 H 3.040250 3.527242 3.895268 3.877540 3.430215 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742176 4.021557 4.969126 5.020736 4.064977 36 H 7.287524 8.327886 9.606345 10.008029 9.165494 37 H 8.326429 9.167707 10.531453 11.147441 10.472958 38 H 10.061840 10.679253 12.065396 12.865175 12.364996 39 H 8.196432 8.277197 9.579712 10.692817 10.636776 40 H 5.934630 6.204061 7.555324 8.545893 8.357356 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987367 4.914032 4.965437 4.031947 45 H 3.457133 4.471220 5.688209 6.113000 5.416576 46 H 3.348276 3.695844 4.802799 5.519165 5.292187 47 H 4.008166 4.731926 5.658275 5.991891 5.437158 48 H 2.668163 3.178419 3.940010 4.283143 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974542 4.164679 0.000000 34 H 4.434888 4.950613 4.913420 0.000000 35 H 2.795594 7.125436 4.725419 3.519430 0.000000 36 H 7.804265 8.852298 8.521399 5.292209 5.201295 37 H 9.091321 8.502479 9.252841 5.688026 6.804483 38 H 11.009252 9.259752 10.901145 7.068922 8.938572 39 H 9.471131 7.452666 9.514666 5.040309 8.089229 40 H 7.146265 6.508798 7.576449 2.788271 5.628599 41 H 3.371775 5.127282 4.112846 3.184806 4.515877 42 H 3.388295 7.785682 4.639503 6.936892 6.027647 43 H 2.134419 7.874714 3.947423 6.557148 4.532981 44 H 2.797412 5.164550 2.698692 3.628767 2.582697 45 H 4.098318 4.601369 3.800510 2.523079 3.094030 46 H 4.289819 7.314893 6.172588 2.630115 3.062831 47 H 4.443118 8.542952 6.760327 3.901391 2.515375 48 H 3.113497 7.776574 5.645925 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305726 0.000000 38 H 4.709713 2.464662 0.000000 39 H 6.293391 4.959748 4.301510 0.000000 40 H 4.752450 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869284 10.176454 7.457803 5.543096 42 H 11.070237 12.230537 13.939314 11.678442 9.571271 43 H 9.653205 11.094018 13.090614 11.585121 9.263790 44 H 5.957508 7.007670 8.972115 8.262012 6.071071 45 H 4.828185 5.471333 7.275503 6.600916 4.537680 46 H 5.804941 6.862506 8.440000 6.354710 4.010033 47 H 5.388616 6.970181 8.868774 7.527610 5.132663 48 H 6.710724 8.106136 9.919339 8.072246 5.681536 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529370 0.000000 44 H 4.481398 5.962648 4.503877 0.000000 45 H 4.552241 7.168347 6.065374 1.778310 0.000000 46 H 3.524327 6.482471 6.128965 4.755615 4.375895 47 H 4.897006 6.912708 6.021863 4.917779 4.847732 48 H 3.518099 5.185991 4.624885 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118366289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000033 -0.000017 0.000024 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2556 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000173 -0.000003322 -0.000001477 2 9 -0.000001035 -0.000001306 -0.000000229 3 9 0.000001202 0.000003286 0.000001058 4 8 0.000000536 0.000000851 0.000000543 5 7 -0.000002701 0.000000904 0.000001134 6 7 -0.000002158 0.000001739 0.000001530 7 7 -0.000003290 0.000002510 0.000002416 8 7 0.000000733 -0.000001031 -0.000000683 9 7 0.000001165 0.000001201 0.000000057 10 6 -0.000002445 0.000002276 0.000001555 11 6 -0.000002849 0.000000955 0.000001276 12 6 -0.000001016 -0.000000377 0.000000116 13 6 -0.000000395 -0.000000044 0.000000334 14 6 0.000001115 -0.000000822 -0.000000624 15 6 0.000001836 -0.000000942 -0.000000934 16 6 0.000000173 -0.000001798 -0.000000708 17 6 -0.000000028 -0.000002897 -0.000001118 18 6 0.000000440 -0.000001604 -0.000001226 19 6 0.000001147 0.000000755 0.000000017 20 6 0.000000476 -0.000001053 -0.000000438 21 6 0.000000102 -0.000001647 -0.000000756 22 6 0.000000258 -0.000001083 -0.000000656 23 6 0.000000942 0.000000049 -0.000000048 24 6 0.000001173 0.000000863 -0.000000387 25 6 0.000001584 -0.000000091 -0.000000371 26 6 0.000000128 0.000000528 -0.000000107 27 6 0.000000695 0.000001573 0.000000633 28 6 0.000000607 0.000002148 0.000000613 29 6 0.000000300 0.000001464 0.000000453 30 6 -0.000000330 0.000000149 0.000000331 31 6 -0.000000488 -0.000000257 -0.000000167 32 1 -0.000003038 0.000003185 0.000002393 33 1 -0.000002677 0.000001097 0.000001237 34 1 0.000000496 0.000000668 -0.000000090 35 1 0.000000169 -0.000001884 -0.000000916 36 1 0.000000013 -0.000003728 -0.000001524 37 1 -0.000000439 -0.000002511 -0.000001005 38 1 -0.000000110 -0.000001547 -0.000000618 39 1 0.000001971 0.000001608 0.000000138 40 1 0.000001603 0.000000598 -0.000000264 41 1 0.000000942 0.000002337 0.000000714 42 1 0.000000296 0.000001761 0.000000718 43 1 -0.000000835 -0.000000394 0.000000108 44 1 -0.000002109 -0.000000995 0.000000126 45 1 -0.000001746 -0.000000650 0.000000246 46 1 0.000002577 -0.000000134 -0.000000845 47 1 0.000002593 -0.000001731 -0.000001544 48 1 0.000002244 -0.000000655 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000086 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 8.64D-12 DEPred=-3.76D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00262 0.00296 0.00373 0.00698 Eigenvalues --- 0.00840 0.01001 0.01320 0.01410 0.01648 Eigenvalues --- 0.01730 0.01818 0.01928 0.02099 0.02105 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02204 Eigenvalues --- 0.02211 0.02215 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02287 0.02302 0.02449 Eigenvalues --- 0.02490 0.02794 0.03145 0.03843 0.04551 Eigenvalues --- 0.04918 0.05129 0.05326 0.05472 0.05566 Eigenvalues --- 0.05665 0.05993 0.06692 0.06877 0.07398 Eigenvalues --- 0.07878 0.08470 0.08714 0.09493 0.12731 Eigenvalues --- 0.15100 0.15557 0.15944 0.15968 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16024 0.16059 0.16242 0.17264 0.17638 Eigenvalues --- 0.18929 0.19804 0.21903 0.22039 0.22070 Eigenvalues --- 0.22912 0.22964 0.23397 0.23690 0.24131 Eigenvalues --- 0.24637 0.24792 0.24922 0.24938 0.25015 Eigenvalues --- 0.25214 0.25670 0.25948 0.26511 0.27643 Eigenvalues --- 0.28698 0.29455 0.29781 0.30635 0.31529 Eigenvalues --- 0.33228 0.34247 0.34470 0.34584 0.34657 Eigenvalues --- 0.34698 0.34863 0.34978 0.35434 0.35475 Eigenvalues --- 0.35497 0.35518 0.35549 0.35590 0.35686 Eigenvalues --- 0.35721 0.35828 0.36118 0.36377 0.37825 Eigenvalues --- 0.39017 0.39419 0.40267 0.42452 0.42576 Eigenvalues --- 0.43188 0.43876 0.45840 0.46158 0.46660 Eigenvalues --- 0.46891 0.46956 0.47160 0.47485 0.47715 Eigenvalues --- 0.48060 0.49271 0.50437 0.51978 0.52508 Eigenvalues --- 0.53303 0.53713 0.54195 0.56428 0.60126 Eigenvalues --- 0.65059 0.68531 1.30627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.50208865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54023693D-03 Quartic linear search produced a step of -0.63505. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 -0.00000 0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.923076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.944610 6.662042 2 9 0 -2.015809 10.801275 2.890770 3 9 0 2.345747 9.537579 -0.061190 4 8 0 1.107312 8.410635 4.436699 5 7 0 1.135642 11.166846 5.059072 6 7 0 2.180001 10.896492 5.867474 7 7 0 2.709450 12.546108 4.417483 8 7 0 -0.482219 7.355787 6.490056 9 7 0 3.711449 4.228837 12.043207 10 6 0 3.096584 11.747757 5.447575 11 6 0 1.470236 12.146294 4.199439 12 6 0 -0.086478 10.391519 5.136533 13 6 0 -0.045267 9.172134 4.180292 14 6 0 -1.329631 8.305966 4.364291 15 6 0 -1.301516 7.077260 3.445362 16 6 0 -1.462136 7.859049 5.796981 17 6 0 -2.194850 7.254609 8.033997 18 6 0 -0.875712 7.013210 7.768939 19 6 0 2.937649 4.701830 11.323417 20 6 0 0.107757 6.425898 8.697056 21 6 0 -0.142599 6.375374 10.074519 22 6 0 0.779799 5.808003 10.939368 23 6 0 1.975771 5.288798 10.429598 24 6 0 2.242256 5.341745 9.057271 25 6 0 1.310311 5.908195 8.200322 26 6 0 0.058549 9.665425 2.742076 27 6 0 1.172724 9.356790 1.962739 28 6 0 1.261835 9.847921 0.669269 29 6 0 0.281020 10.645957 0.102856 30 6 0 -0.835393 10.960049 0.871436 31 6 0 -0.924255 10.467946 2.162703 32 1 0 4.075233 11.799008 5.903072 33 1 0 0.787069 12.529983 3.453950 34 1 0 0.981007 7.981521 5.302114 35 1 0 -2.195640 8.925349 4.117008 36 1 0 -2.751475 7.049413 8.936283 37 1 0 -1.056449 6.797178 10.478927 38 1 0 0.584963 5.771979 12.005131 39 1 0 3.171338 4.938410 8.670642 40 1 0 1.505937 5.946902 7.135019 41 1 0 1.964466 8.741312 2.369792 42 1 0 0.393642 11.009103 -0.911518 43 1 0 -1.635855 11.580341 0.485818 44 1 0 -0.933754 11.037845 4.901432 45 1 0 -0.172728 10.050785 6.169871 46 1 0 -0.412627 6.478403 3.654130 47 1 0 -2.188521 6.461721 3.609464 48 1 0 -1.281076 7.383857 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824979 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454553 3.842762 5.507808 2.825748 0.000000 6 N 5.983027 5.145353 6.084668 3.062232 1.348069 7 N 7.641325 5.263399 5.407591 4.435014 2.188806 8 N 2.555611 5.213267 7.461665 2.802782 4.380566 9 N 9.344182 12.639839 13.287751 9.062446 10.175898 10 C 7.256641 5.793932 5.982904 4.014406 2.081751 11 C 6.585832 3.959066 5.071970 3.760739 1.345452 12 C 4.073033 2.988925 5.801833 2.416362 1.449382 13 C 4.022405 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722935 3.832241 5.625976 2.926276 5.026780 16 C 1.734530 4.172446 7.185792 2.959168 4.270185 17 C 1.717148 6.250095 9.558297 5.018090 5.936999 18 C 2.539682 6.280588 8.835223 4.121772 5.351786 19 C 8.189205 11.526036 12.383219 8.033197 9.180723 20 C 3.984725 7.574061 9.560232 4.805094 6.063667 21 C 4.697107 8.643133 10.905228 6.122873 7.053142 22 C 6.072069 9.875632 11.720674 7.011823 7.963774 23 C 6.755770 10.156478 11.324561 6.812850 8.006236 24 C 6.293483 9.271640 10.038031 5.661790 7.151362 25 C 4.977497 7.949631 9.082793 4.524187 6.127917 26 C 5.240019 2.369646 3.620210 2.355026 2.963590 27 C 6.417389 3.621397 2.346265 2.649522 3.586775 28 C 7.575364 4.072701 1.343409 4.035244 4.585396 29 C 7.800296 3.615524 2.349150 4.945869 5.056261 30 C 6.866673 2.344419 3.607334 4.794238 4.632930 31 C 5.546912 1.353764 4.062536 3.678430 3.622235 32 H 8.060446 6.868059 6.608904 4.737075 3.123005 33 H 6.736572 3.340918 4.872388 4.247044 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198324 35 H 2.833385 2.248354 6.201319 3.358069 4.124226 36 H 2.453231 7.153035 10.636126 6.081893 6.862631 37 H 4.418212 8.633266 11.409593 6.617675 7.298910 38 H 6.771839 10.729838 12.762297 8.032218 8.812240 39 H 7.120622 9.730704 9.903477 5.851737 7.482039 40 H 4.918026 7.347195 8.086017 3.675570 5.629786 41 H 6.583253 4.511924 2.586328 2.261894 3.715157 42 H 8.832766 4.506222 2.588272 5.988722 6.018587 43 H 7.288752 2.556385 4.508353 5.760336 5.363472 44 H 4.097092 2.295555 6.134618 3.359190 2.079397 45 H 3.530506 3.835712 6.740343 2.707855 2.047267 46 H 4.207409 4.673342 5.547143 2.579952 5.133468 47 H 3.480976 4.402054 6.595013 3.917282 5.940507 48 H 4.618747 3.530186 4.882203 3.304292 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473434 6.435972 0.000000 9 N 9.216433 11.328401 7.629033 0.000000 10 C 1.319505 1.359532 5.760555 10.020707 0.000000 11 C 2.201843 1.320244 5.657558 11.368107 2.088464 12 C 2.434378 3.602291 3.347284 10.005251 3.473904 13 C 3.282044 4.362159 2.970699 10.018709 4.255710 14 C 4.613881 5.856262 2.477867 10.049936 5.710587 15 C 5.707375 6.851363 3.165279 10.352115 6.720542 16 C 4.743015 6.424458 1.301486 8.885931 6.002172 17 C 6.090686 8.070396 2.308050 7.753285 7.407917 18 C 5.294604 7.395850 1.381209 6.860331 6.601803 19 C 8.289462 10.453549 6.488479 1.157837 9.175830 20 C 5.682159 7.908256 2.466498 5.386131 6.914795 21 C 6.598045 8.843879 3.731611 4.830843 7.795089 22 C 7.319657 9.573953 4.876956 3.508105 8.414746 23 C 7.231937 9.452638 5.082730 2.596118 8.233767 24 C 6.405770 8.581884 4.250848 3.508976 7.402483 25 C 5.575091 7.767196 2.869441 4.832544 6.698422 26 C 3.972934 4.258240 4.435562 11.375905 4.570065 27 C 4.316509 4.308021 5.219143 11.591241 4.643495 28 C 5.381809 4.839929 6.567649 12.920572 5.459660 29 C 6.074514 5.303193 7.225239 13.982820 6.140634 30 C 5.835841 5.258892 6.684634 13.812728 6.084569 31 C 4.852359 4.754640 5.348543 12.571420 5.347471 32 H 2.099454 2.151859 6.391958 9.754029 1.080675 33 H 3.230116 2.150396 6.131993 12.297820 3.149647 34 H 3.202230 4.960398 1.985894 8.184148 4.322194 35 H 5.108402 6.104105 3.321249 10.944202 6.143618 36 H 6.966854 8.969666 3.350734 7.705712 8.273168 37 H 6.967387 9.163694 4.068523 5.637039 8.189653 38 H 8.153258 10.391086 5.836384 3.486782 9.220613 39 H 6.658772 8.728102 4.893582 3.488468 7.533987 40 H 5.153589 7.237608 2.520654 5.648570 6.247203 41 H 4.114005 4.384577 4.988238 10.816161 4.448950 42 H 7.011312 6.010291 8.300431 14.993490 6.949070 43 H 6.632544 5.939055 7.431596 14.704133 6.858794 44 H 3.263232 3.972656 4.035488 10.906212 4.128665 45 H 2.518333 4.195766 2.731541 9.136629 3.753642 46 H 5.580334 6.866376 2.969364 9.614841 6.580053 47 H 6.621918 7.852566 3.465348 10.532020 7.697608 48 H 6.029981 6.830432 4.170212 11.310415 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215627 4.762430 4.811304 3.914166 4.678149 18 C 6.677826 4.354931 4.269541 3.669999 4.344967 19 C 10.407901 8.932829 8.938995 8.923503 9.256184 20 C 7.403231 5.333029 5.288325 4.936961 5.476369 21 C 8.391741 6.365239 6.524817 6.143527 6.766200 22 C 9.277784 7.445263 7.594946 7.343102 7.880546 23 C 9.278777 7.635913 7.630119 7.537701 7.919518 24 C 8.396215 6.804072 6.609807 6.600684 6.860310 25 C 7.412591 5.606961 5.352711 5.237722 5.549594 26 C 3.204916 2.506327 1.524001 2.531156 3.007156 27 C 3.587851 3.567804 2.536758 3.624012 3.676451 28 C 4.217588 4.697861 3.806900 4.769330 4.685512 29 C 4.521862 5.053484 4.347885 5.121483 5.139296 30 C 4.218851 4.367511 3.843107 4.414574 4.681711 31 C 3.563528 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181405 6.616778 7.566022 33 H 1.081521 2.857831 3.534899 4.811597 5.839046 34 H 4.335963 2.641029 1.931135 2.514721 3.078170 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138718 5.719264 5.869323 4.950119 5.679206 37 H 8.627233 6.511628 6.807033 6.303955 7.043405 38 H 10.116543 8.304735 8.554902 8.274612 8.861841 39 H 8.650954 7.269092 6.959469 7.081230 7.203101 40 H 6.859400 5.126827 4.640987 4.613303 4.772114 41 H 3.896893 3.818955 2.739077 3.875388 3.820021 42 H 5.345478 6.098430 5.430804 6.173393 6.108630 43 H 4.874330 5.044108 4.688132 5.085062 5.398928 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312566 1.091479 2.178692 2.764586 4.187955 46 H 5.997293 4.197186 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502245 2.169954 1.092060 48 H 5.787806 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400320 26 C 3.861077 6.236527 5.759899 10.323076 6.779287 27 C 4.887446 7.253957 6.587899 10.602166 7.421274 28 C 6.137512 8.538920 7.937885 11.949957 8.802698 29 C 6.574839 8.974084 8.561759 12.972714 9.575969 30 C 5.854058 8.178062 7.946994 12.753237 9.093315 31 C 4.505955 6.812638 6.585396 11.492653 7.752481 32 H 6.796837 8.031584 7.134226 9.002453 7.239995 33 H 5.689143 7.595936 7.198525 11.306347 8.075362 34 H 2.495764 4.251782 3.235777 7.130281 3.835121 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735486 2.724586 4.588733 2.160623 38 H 6.862042 5.069069 4.649683 2.673029 3.405687 39 H 6.185237 5.879292 4.636430 2.673536 3.405708 40 H 3.775726 4.026671 2.685353 4.598118 2.150419 41 H 4.926014 7.182855 6.340642 9.870760 6.988760 42 H 7.640072 10.040855 9.639956 13.998118 10.649516 43 H 6.487422 8.717766 8.630201 13.626607 9.850528 44 H 3.344539 5.071115 4.942029 9.817063 6.063131 45 H 2.570083 3.922058 3.504006 8.052627 4.427769 46 H 2.756712 4.791873 4.175180 8.555614 5.069976 47 H 2.695439 4.495020 4.396458 9.427614 5.581914 48 H 3.437629 5.711873 5.399777 10.230776 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039254 9.088206 9.051442 7.958923 6.743599 27 C 8.741847 9.660649 9.427680 8.221731 7.128757 28 C 10.123722 11.046638 10.796265 9.572117 8.499444 29 C 10.855938 11.877902 11.756400 10.590687 9.437943 30 C 10.305141 11.424346 11.464039 10.394477 9.156300 31 C 8.941865 10.082098 10.177194 9.156407 7.889071 32 H 8.037840 8.492131 8.202439 7.416537 6.901001 33 H 9.087102 10.060643 10.124596 9.229601 8.163939 34 H 5.159267 6.045104 5.876343 4.760290 3.578648 35 H 6.797741 8.069429 8.394878 7.546081 6.169956 36 H 2.925088 4.245390 5.260856 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134843 8.768150 7.507102 6.515331 42 H 11.935326 12.947743 12.800232 11.615208 10.482612 43 H 11.012024 12.183266 12.308783 11.288473 10.018318 44 H 7.008950 8.169711 8.489847 7.733277 6.498600 45 H 5.362445 6.454192 6.740760 6.028621 4.845945 46 H 6.426891 7.412557 7.281935 6.126526 4.895050 47 H 6.781606 7.935097 8.076590 7.110888 5.798637 48 H 7.826547 8.927466 8.917187 7.806473 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469481 6.254170 7.026243 7.080640 33 H 3.040264 3.527265 3.895293 3.877560 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287521 8.327884 9.606343 10.008026 9.165490 37 H 8.326399 9.167676 10.531423 11.147411 10.472929 38 H 10.061820 10.679231 12.065373 12.865155 12.364977 39 H 8.196464 8.277229 9.579743 10.692848 10.636807 40 H 5.934669 6.204099 7.555360 8.545926 8.357388 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471223 5.688211 6.113002 5.416577 46 H 3.348277 3.695843 4.802798 5.519167 5.292189 47 H 4.008167 4.731923 5.658273 5.991892 5.437161 48 H 2.668165 3.178416 3.940007 4.283144 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950616 4.913434 0.000000 35 H 2.795592 7.125433 4.725420 3.519428 0.000000 36 H 7.804261 8.852286 8.521381 5.292204 5.201298 37 H 9.091292 8.502406 9.252779 5.687995 6.804475 38 H 11.009234 9.259708 10.901109 7.068901 8.938568 39 H 9.471163 7.452803 9.514757 5.040343 8.089235 40 H 7.146299 6.508926 7.576543 2.788326 5.628606 41 H 3.371775 5.127271 4.112869 3.184806 4.515874 42 H 3.388295 7.785673 4.639523 6.936893 6.027644 43 H 2.134419 7.874706 3.947429 6.557148 4.532978 44 H 2.797411 5.164553 2.698687 3.628770 2.582696 45 H 4.098318 4.601374 3.800509 2.523085 3.094031 46 H 4.289822 7.314880 6.172598 2.630101 3.062831 47 H 4.443121 8.542944 6.760336 3.901380 2.515376 48 H 3.113503 7.776564 5.645939 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305750 0.000000 38 H 4.709722 2.464664 0.000000 39 H 6.293378 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869253 10.176430 7.457836 5.543136 42 H 11.070235 12.230508 13.939293 11.678472 9.571303 43 H 9.653201 11.093989 13.090596 11.585151 9.263820 44 H 5.957493 7.007622 8.972090 8.262072 6.071137 45 H 4.828167 5.471278 7.275475 6.600986 4.537761 46 H 5.804947 6.862506 8.439991 6.354666 4.009984 47 H 5.388627 6.970197 8.868776 7.527556 5.132601 48 H 6.710731 8.106135 9.919332 8.072215 5.681504 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524323 6.482473 6.128969 4.755612 4.375890 47 H 4.897002 6.912708 6.021867 4.917778 4.847730 48 H 3.518093 5.185992 4.624891 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115455401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000009 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000063 -0.000003304 -0.000001447 2 9 -0.000001026 -0.000001372 -0.000000281 3 9 0.000001228 0.000003274 0.000001065 4 8 0.000000491 0.000000937 0.000000287 5 7 -0.000002229 0.000000719 0.000001071 6 7 -0.000002221 0.000001561 0.000001386 7 7 -0.000003116 0.000002312 0.000002075 8 7 0.000000663 -0.000000979 -0.000000714 9 7 0.000001261 0.000001206 0.000000167 10 6 -0.000002856 0.000002500 0.000001879 11 6 -0.000002632 0.000001422 0.000001388 12 6 -0.000001535 -0.000000318 0.000000330 13 6 -0.000000091 0.000000020 0.000000040 14 6 0.000000624 -0.000001152 -0.000000679 15 6 0.000002037 -0.000000902 -0.000001011 16 6 0.000000435 -0.000001689 -0.000000884 17 6 0.000000061 -0.000002869 -0.000001281 18 6 0.000000401 -0.000001710 -0.000000907 19 6 0.000000955 0.000000786 -0.000000163 20 6 0.000000602 -0.000001074 -0.000000616 21 6 0.000000050 -0.000001737 -0.000000711 22 6 0.000000360 -0.000001142 -0.000000594 23 6 0.000001010 0.000000061 -0.000000170 24 6 0.000001422 0.000000711 -0.000000005 25 6 0.000001334 0.000000165 -0.000000362 26 6 0.000000041 0.000000486 0.000000214 27 6 0.000000652 0.000001679 0.000000515 28 6 0.000000695 0.000002117 0.000000705 29 6 0.000000195 0.000001403 0.000000562 30 6 -0.000000343 0.000000211 0.000000177 31 6 -0.000000460 -0.000000208 0.000000025 32 1 -0.000003089 0.000003179 0.000002326 33 1 -0.000002791 0.000000944 0.000001231 34 1 0.000000554 0.000000621 0.000000093 35 1 0.000000182 -0.000001862 -0.000000866 36 1 -0.000000018 -0.000003662 -0.000001588 37 1 -0.000000441 -0.000002605 -0.000001024 38 1 -0.000000131 -0.000001572 -0.000000663 39 1 0.000001921 0.000001677 0.000000124 40 1 0.000001623 0.000000612 -0.000000257 41 1 0.000001008 0.000002268 0.000000701 42 1 0.000000277 0.000001774 0.000000704 43 1 -0.000000768 -0.000000392 0.000000073 44 1 -0.000002023 -0.000000952 0.000000188 45 1 -0.000001625 -0.000000651 0.000000226 46 1 0.000002510 -0.000000173 -0.000000847 47 1 0.000002545 -0.000001722 -0.000001537 48 1 0.000002194 -0.000000598 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000046 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= -4.27D-11 DEPred=-1.92D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00191 0.00297 0.00367 0.00696 Eigenvalues --- 0.00862 0.00998 0.01315 0.01464 0.01650 Eigenvalues --- 0.01736 0.01821 0.01927 0.02097 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02205 Eigenvalues --- 0.02210 0.02214 0.02231 0.02234 0.02244 Eigenvalues --- 0.02269 0.02272 0.02294 0.02305 0.02445 Eigenvalues --- 0.02490 0.02794 0.03140 0.03882 0.04561 Eigenvalues --- 0.04928 0.05111 0.05360 0.05475 0.05568 Eigenvalues --- 0.05666 0.06013 0.06683 0.06873 0.07506 Eigenvalues --- 0.07884 0.08456 0.08749 0.09518 0.12761 Eigenvalues --- 0.15089 0.15571 0.15952 0.15972 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16012 Eigenvalues --- 0.16035 0.16065 0.16247 0.17282 0.17627 Eigenvalues --- 0.18909 0.20037 0.21912 0.22063 0.22083 Eigenvalues --- 0.22834 0.22975 0.23373 0.23715 0.24174 Eigenvalues --- 0.24649 0.24764 0.24928 0.24950 0.25017 Eigenvalues --- 0.25170 0.25732 0.25956 0.26676 0.27711 Eigenvalues --- 0.28694 0.29423 0.29806 0.30678 0.31559 Eigenvalues --- 0.33234 0.34265 0.34400 0.34588 0.34627 Eigenvalues --- 0.34726 0.34870 0.34998 0.35439 0.35475 Eigenvalues --- 0.35497 0.35519 0.35550 0.35595 0.35693 Eigenvalues --- 0.35714 0.35839 0.36117 0.36338 0.37935 Eigenvalues --- 0.39083 0.39588 0.40274 0.42428 0.42578 Eigenvalues --- 0.43184 0.43913 0.45840 0.46175 0.46643 Eigenvalues --- 0.46961 0.47072 0.47323 0.47487 0.47722 Eigenvalues --- 0.48064 0.49388 0.50459 0.52082 0.52662 Eigenvalues --- 0.53337 0.53735 0.54202 0.56474 0.60129 Eigenvalues --- 0.65079 0.68543 1.30738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.25119359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42710 0.57290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 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0.00000 -0.00000 0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 -0.00000 0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.443410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944592 6.662037 2 9 0 -2.015806 10.801284 2.890774 3 9 0 2.345738 9.537570 -0.061196 4 8 0 1.107306 8.410626 4.436694 5 7 0 1.135653 11.166834 5.059074 6 7 0 2.180007 10.896476 5.867481 7 7 0 2.709472 12.546085 4.417488 8 7 0 -0.482222 7.355792 6.490057 9 7 0 3.711461 4.228867 12.043211 10 6 0 3.096597 11.747734 5.447583 11 6 0 1.470256 12.146279 4.199441 12 6 0 -0.086473 10.391516 5.136534 13 6 0 -0.045270 9.172131 4.180291 14 6 0 -1.329638 8.305971 4.364292 15 6 0 -1.301534 7.077267 3.445358 16 6 0 -1.462141 7.859049 5.796980 17 6 0 -2.194856 7.254594 8.033992 18 6 0 -0.875716 7.013208 7.768938 19 6 0 2.937658 4.701855 11.323420 20 6 0 0.107756 6.425902 8.697055 21 6 0 -0.142614 6.375349 10.074514 22 6 0 0.779788 5.807984 10.939364 23 6 0 1.975777 5.288815 10.429600 24 6 0 2.242276 5.341791 9.057276 25 6 0 1.310328 5.908235 8.200326 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172717 9.356784 1.962736 28 6 0 1.261829 9.847917 0.669266 29 6 0 0.281018 10.645958 0.102856 30 6 0 -0.835392 10.960055 0.871438 31 6 0 -0.924255 10.467951 2.162705 32 1 0 4.075245 11.798979 5.903084 33 1 0 0.787094 12.529971 3.453948 34 1 0 0.981001 7.981515 5.302111 35 1 0 -2.195645 8.925359 4.117014 36 1 0 -2.751482 7.049391 8.936276 37 1 0 -1.056479 6.797124 10.478920 38 1 0 0.584940 5.771937 12.005125 39 1 0 3.171372 4.938484 8.670651 40 1 0 1.505965 5.946963 7.135026 41 1 0 1.964458 8.741301 2.369787 42 1 0 0.393640 11.009106 -0.911517 43 1 0 -1.635852 11.580352 0.485822 44 1 0 -0.933744 11.037848 4.901433 45 1 0 -0.172726 10.050780 6.169871 46 1 0 -0.412647 6.478405 3.654119 47 1 0 -2.188541 6.461731 3.609463 48 1 0 -1.281099 7.383868 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454569 3.842765 5.507810 2.825746 0.000000 6 N 5.983038 5.145356 6.084677 3.062235 1.348069 7 N 7.641341 5.263405 5.407594 4.435011 2.188806 8 N 2.555611 5.213265 7.461663 2.802779 4.380556 9 N 9.344183 12.639832 13.287746 9.062441 10.175871 10 C 7.256654 5.793937 5.982914 4.014407 2.081751 11 C 6.585850 3.959071 5.071967 3.760734 1.345452 12 C 4.073049 2.988925 5.801833 2.416362 1.449382 13 C 4.022412 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722925 3.832239 5.625975 2.926278 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270186 17 C 1.717148 6.250101 9.558297 5.018091 5.937007 18 C 2.539683 6.280590 8.835222 4.121771 5.351783 19 C 8.189205 11.526030 12.383214 8.033192 9.180698 20 C 3.984725 7.574060 9.560229 4.805091 6.063655 21 C 4.697107 8.643140 10.905235 6.122881 7.053151 22 C 6.072069 9.875636 11.720679 7.011828 7.963776 23 C 6.755771 10.156473 11.324556 6.812845 8.006214 24 C 6.293484 9.271627 10.038017 5.661774 7.151319 25 C 4.977498 7.949619 9.082779 4.524169 6.127874 26 C 5.240025 2.369646 3.620210 2.355026 2.963592 27 C 6.417392 3.621397 2.346265 2.649522 3.586777 28 C 7.575367 4.072701 1.343409 4.035244 4.585398 29 C 7.800301 3.615524 2.349150 4.945868 5.056264 30 C 6.866680 2.344419 3.607334 4.794238 4.632933 31 C 5.546920 1.353764 4.062536 3.678430 3.622238 32 H 8.060457 6.868064 6.608918 4.737077 3.123005 33 H 6.736592 3.340924 4.872378 4.247037 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198319 35 H 2.833386 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153042 10.636126 6.081895 6.862642 37 H 4.418210 8.633282 11.409608 6.617692 7.298941 38 H 6.771837 10.729846 12.762307 8.032228 8.812254 39 H 7.120624 9.730685 9.903455 5.851712 7.481978 40 H 4.918030 7.347175 8.085993 3.675535 5.629721 41 H 6.583254 4.511924 2.586328 2.261893 3.715157 42 H 8.832771 4.506222 2.588272 5.988721 6.018590 43 H 7.288761 2.556385 4.508353 5.760336 5.363475 44 H 4.097114 2.295554 6.134617 3.359190 2.079397 45 H 3.530522 3.835711 6.740344 2.707857 2.047267 46 H 4.207400 4.673339 5.547138 2.579953 5.133468 47 H 3.480958 4.402053 6.595013 3.917283 5.940508 48 H 4.618737 3.530181 4.882205 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473422 6.435960 0.000000 9 N 9.216398 11.328360 7.629034 0.000000 10 C 1.319505 1.359532 5.760542 10.020664 0.000000 11 C 2.201843 1.320244 5.657548 11.368075 2.088464 12 C 2.434378 3.602291 3.347277 10.005235 3.473905 13 C 3.282046 4.362158 2.970695 10.018702 4.255712 14 C 4.613881 5.856262 2.477868 10.049938 5.710588 15 C 5.707378 6.851363 3.165287 10.352129 6.720545 16 C 4.743014 6.424458 1.301486 8.885932 6.002170 17 C 6.090690 8.070404 2.308050 7.753286 7.407921 18 C 5.294596 7.395844 1.381209 6.860332 6.601795 19 C 8.289429 10.453512 6.488479 1.157837 9.175790 20 C 5.682142 7.908240 2.466498 5.386131 6.914776 21 C 6.598052 8.843886 3.731614 4.830843 7.795095 22 C 7.319656 9.573951 4.876957 3.508104 8.414742 23 C 7.231908 9.452606 5.082731 2.596118 8.233733 24 C 6.405715 8.581827 4.250847 3.508976 7.402421 25 C 5.575039 7.767144 2.869439 4.832544 6.698365 26 C 3.972940 4.258243 4.435560 11.375898 4.570071 27 C 4.316517 4.308023 5.219140 11.591235 4.643503 28 C 5.381818 4.839933 6.567648 12.920566 5.459670 29 C 6.074522 5.303199 7.225238 13.982814 6.140644 30 C 5.835847 5.258899 6.684633 13.812721 6.084577 31 C 4.852364 4.754646 5.348541 12.571413 5.347478 32 H 2.099454 2.151859 6.391944 9.753979 1.080675 33 H 3.230116 2.150396 6.131985 12.297791 3.149647 34 H 3.202226 4.960390 1.985891 8.184143 4.322188 35 H 5.108401 6.104106 3.321248 10.944201 6.143618 36 H 6.966860 8.969677 3.350733 7.705714 8.273175 37 H 6.967416 9.163727 4.068527 5.637038 8.189684 38 H 8.153270 10.391099 5.836387 3.486782 9.220625 39 H 6.658696 8.728021 4.893580 3.488468 7.533900 40 H 5.153511 7.237531 2.520649 5.648570 6.247120 41 H 4.114013 4.384576 4.988236 10.816155 4.448956 42 H 7.011320 6.010298 8.300429 14.993484 6.949080 43 H 6.632549 5.939063 7.431595 14.704126 6.858802 44 H 3.263231 3.972657 4.035484 10.906197 4.128664 45 H 2.518331 4.195766 2.731532 9.136613 3.753641 46 H 5.580338 6.866374 2.969375 9.614861 6.580055 47 H 6.621919 7.852566 3.465356 10.532038 7.697610 48 H 6.029986 6.830434 4.170219 11.310430 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483366 17 C 7.215637 4.762439 4.811308 3.914166 4.678145 18 C 6.677822 4.354931 4.269540 3.669999 4.344970 19 C 10.407872 8.932815 8.938989 8.923504 9.256198 20 C 7.403219 5.333023 5.288322 4.936962 5.476376 21 C 8.391751 6.365250 6.524825 6.143531 6.766203 22 C 9.277785 7.445268 7.594950 7.343105 7.880552 23 C 9.278752 7.635901 7.630114 7.537702 7.919531 24 C 8.396168 6.804044 6.609792 6.600684 6.860327 25 C 7.412547 5.606932 5.352695 5.237720 5.549611 26 C 3.204916 2.506327 1.524001 2.531156 3.007154 27 C 3.587849 3.567804 2.536758 3.624012 3.676450 28 C 4.217587 4.697861 3.806900 4.769330 4.685511 29 C 4.521864 5.053484 4.347885 5.121483 5.139294 30 C 4.218855 4.367511 3.843107 4.414575 4.681709 31 C 3.563532 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181408 6.616778 7.566025 33 H 1.081521 2.857832 3.534896 4.811596 5.839043 34 H 4.335956 2.641027 1.931134 2.514723 3.078175 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138731 5.719276 5.869327 4.950119 5.679200 37 H 8.627265 6.511655 6.807050 6.303960 7.043403 38 H 10.116557 8.304748 8.554911 8.274616 8.861844 39 H 8.650886 7.269051 6.959446 7.081228 7.203123 40 H 6.859333 5.126781 4.640959 4.613299 4.772137 41 H 3.896889 3.818955 2.739077 3.875387 3.820021 42 H 5.345480 6.098430 5.430804 6.173394 6.108628 43 H 4.874335 5.044108 4.688132 5.085063 5.398925 44 H 2.738728 1.091277 2.188683 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759899 10.323071 6.779285 27 C 4.887445 7.253959 6.587899 10.602160 7.421271 28 C 6.137512 8.538922 7.937884 11.949952 8.802696 29 C 6.574840 8.974086 8.561759 12.972708 9.575967 30 C 5.854060 8.178066 7.946995 12.753231 9.093313 31 C 4.505957 6.812643 6.585397 11.492647 7.752479 32 H 6.796835 8.031587 7.134216 9.002407 7.239973 33 H 5.689145 7.595949 7.198524 11.306322 8.075353 34 H 2.495764 4.251783 3.235776 7.130276 3.835118 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817967 2.735480 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405708 40 H 3.775725 4.026676 2.685354 4.598117 2.150420 41 H 4.926013 7.182855 6.340640 9.870754 6.988758 42 H 7.640073 10.040857 9.639957 13.998112 10.649514 43 H 6.487424 8.717772 8.630202 13.626601 9.850526 44 H 3.344543 5.071128 4.942032 9.817050 6.063127 45 H 2.570083 3.922068 3.504006 8.052612 4.427762 46 H 2.756713 4.791871 4.175186 8.555633 5.069988 47 H 2.695438 4.495012 4.396461 9.427631 5.581922 48 H 3.437629 5.711869 5.399781 10.230790 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039261 9.088211 9.051437 7.958909 6.743584 27 C 8.741854 9.660654 9.427676 8.221717 7.128742 28 C 10.123728 11.046643 10.796260 9.572103 8.499430 29 C 10.855945 11.877907 11.756395 10.590673 9.437930 30 C 10.305148 11.424350 11.464035 10.394463 9.156287 31 C 8.941872 10.082102 10.177189 9.156393 7.889058 32 H 8.037844 8.492125 8.202399 7.416467 6.900939 33 H 9.087113 10.060646 10.124575 9.229559 8.163900 34 H 5.159274 6.045109 5.876338 4.760275 3.578630 35 H 6.797742 8.069429 8.394877 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134848 8.768145 7.507087 6.515315 42 H 11.935333 12.947747 12.800227 11.615195 10.482599 43 H 11.012031 12.183270 12.308778 11.288460 10.018306 44 H 7.008962 8.169717 8.489836 7.733252 6.498575 45 H 5.362457 6.454197 6.740747 6.028591 4.845914 46 H 6.426897 7.412567 7.281952 6.126549 4.895072 47 H 6.781605 7.935100 8.076605 7.110912 5.798661 48 H 7.826551 8.927473 8.917199 7.806490 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469491 6.254182 7.026255 7.080650 33 H 3.040260 3.527256 3.895284 3.877555 3.430226 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064977 36 H 7.287524 8.327885 9.606345 10.008030 9.165495 37 H 8.326415 9.167692 10.531438 11.147427 10.472945 38 H 10.061830 10.679241 12.065383 12.865164 12.364986 39 H 8.196442 8.277206 9.579721 10.692826 10.636786 40 H 5.934643 6.204073 7.555335 8.545904 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348273 3.695839 4.802793 5.519161 5.292184 47 H 4.008167 4.731923 5.658273 5.991892 5.437160 48 H 2.668165 3.178418 3.940008 4.283143 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950611 4.913426 0.000000 35 H 2.795593 7.125433 4.725422 3.519428 0.000000 36 H 7.804266 8.852290 8.521396 5.292205 5.201298 37 H 9.091308 8.502436 9.252811 5.688009 6.804479 38 H 11.009243 9.259718 10.901124 7.068910 8.938569 39 H 9.471142 7.452705 9.514696 5.040320 8.089231 40 H 7.146277 6.508838 7.576483 2.788291 5.628602 41 H 3.371775 5.127281 4.112859 3.184806 4.515875 42 H 3.388295 7.785686 4.639518 6.936893 6.027646 43 H 2.134419 7.874716 3.947431 6.557148 4.532980 44 H 2.797410 5.164552 2.698690 3.628769 2.582696 45 H 4.098317 4.601373 3.800510 2.523083 3.094026 46 H 4.289817 7.314884 6.172592 2.630109 3.062831 47 H 4.443121 8.542946 6.760334 3.901384 2.515377 48 H 3.113499 7.776572 5.645935 3.730010 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959515 2.479668 0.000000 41 H 8.259626 8.869268 10.176440 7.457812 5.543108 42 H 11.070238 12.230523 13.939303 11.678450 9.571281 43 H 9.653207 11.094005 13.090605 11.585130 9.263800 44 H 5.957509 7.007650 8.972104 8.262035 6.071098 45 H 4.828180 5.471307 7.275489 6.600944 4.537714 46 H 5.804943 6.862507 8.439998 6.354695 4.010014 47 H 5.388617 6.970186 8.868774 7.527588 5.132637 48 H 6.710726 8.106135 9.919337 8.072236 5.681524 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482467 6.128964 4.755613 4.375892 47 H 4.897002 6.912708 6.021866 4.917778 4.847729 48 H 3.518097 5.185991 4.624886 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117836848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000001 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000104 -0.000003214 -0.000001450 2 9 -0.000001023 -0.000001386 -0.000000296 3 9 0.000001252 0.000003272 0.000001047 4 8 0.000000495 0.000000934 0.000000275 5 7 -0.000002261 0.000000906 0.000000979 6 7 -0.000002235 0.000001478 0.000001402 7 7 -0.000003237 0.000002416 0.000002056 8 7 0.000000679 -0.000001055 -0.000000573 9 7 0.000001246 0.000001189 0.000000153 10 6 -0.000002783 0.000002431 0.000001889 11 6 -0.000002694 0.000001262 0.000001378 12 6 -0.000001482 -0.000000314 0.000000346 13 6 -0.000000062 0.000000057 0.000000075 14 6 0.000000660 -0.000001176 -0.000000710 15 6 0.000002048 -0.000000905 -0.000001021 16 6 0.000000304 -0.000001649 -0.000000906 17 6 0.000000100 -0.000002944 -0.000001322 18 6 0.000000468 -0.000001682 -0.000000882 19 6 0.000001124 0.000000711 -0.000000015 20 6 0.000000570 -0.000001064 -0.000000629 21 6 0.000000101 -0.000001656 -0.000000796 22 6 0.000000280 -0.000001088 -0.000000560 23 6 0.000000904 0.000000109 -0.000000210 24 6 0.000001392 0.000000723 -0.000000181 25 6 0.000001273 0.000000096 -0.000000331 26 6 0.000000057 0.000000515 0.000000165 27 6 0.000000621 0.000001682 0.000000553 28 6 0.000000677 0.000002110 0.000000734 29 6 0.000000192 0.000001412 0.000000544 30 6 -0.000000366 0.000000198 0.000000210 31 6 -0.000000419 -0.000000227 0.000000041 32 1 -0.000003065 0.000003184 0.000002347 33 1 -0.000002734 0.000000938 0.000001277 34 1 0.000000539 0.000000637 0.000000085 35 1 0.000000164 -0.000001875 -0.000000881 36 1 -0.000000029 -0.000003684 -0.000001587 37 1 -0.000000419 -0.000002578 -0.000001010 38 1 -0.000000105 -0.000001551 -0.000000645 39 1 0.000001930 0.000001632 0.000000137 40 1 0.000001615 0.000000587 -0.000000244 41 1 0.000000999 0.000002285 0.000000695 42 1 0.000000281 0.000001775 0.000000695 43 1 -0.000000779 -0.000000393 0.000000068 44 1 -0.000001998 -0.000000974 0.000000184 45 1 -0.000001640 -0.000000627 0.000000233 46 1 0.000002510 -0.000000168 -0.000000847 47 1 0.000002542 -0.000001723 -0.000001537 48 1 0.000002202 -0.000000603 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001380 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 0.000000016 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= 4.82D-11 DEPred=-2.44D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00252 0.00293 0.00369 0.00698 Eigenvalues --- 0.00850 0.01002 0.01319 0.01406 0.01647 Eigenvalues --- 0.01728 0.01818 0.01927 0.02099 0.02104 Eigenvalues --- 0.02151 0.02161 0.02195 0.02200 0.02202 Eigenvalues --- 0.02210 0.02214 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02290 0.02304 0.02440 Eigenvalues --- 0.02490 0.02794 0.03144 0.03827 0.04556 Eigenvalues --- 0.04899 0.05134 0.05328 0.05440 0.05565 Eigenvalues --- 0.05665 0.05991 0.06683 0.06896 0.07414 Eigenvalues --- 0.07868 0.08473 0.08714 0.09491 0.12693 Eigenvalues --- 0.15069 0.15583 0.15931 0.15967 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16017 0.16081 0.16229 0.17254 0.17681 Eigenvalues --- 0.18926 0.19569 0.21909 0.22015 0.22075 Eigenvalues --- 0.22839 0.22960 0.23373 0.23684 0.24088 Eigenvalues --- 0.24625 0.24768 0.24922 0.24934 0.25014 Eigenvalues --- 0.25189 0.25672 0.25933 0.26446 0.27798 Eigenvalues --- 0.28729 0.29471 0.29773 0.30678 0.31551 Eigenvalues --- 0.33203 0.34272 0.34417 0.34563 0.34636 Eigenvalues --- 0.34695 0.34858 0.34964 0.35425 0.35478 Eigenvalues --- 0.35494 0.35520 0.35547 0.35584 0.35673 Eigenvalues --- 0.35719 0.35823 0.36115 0.36328 0.37785 Eigenvalues --- 0.39036 0.39574 0.40276 0.42459 0.42574 Eigenvalues --- 0.43215 0.43893 0.45840 0.46137 0.46554 Eigenvalues --- 0.46747 0.46957 0.47164 0.47498 0.47730 Eigenvalues --- 0.48057 0.49256 0.50437 0.52057 0.52509 Eigenvalues --- 0.53411 0.53785 0.54179 0.56447 0.60091 Eigenvalues --- 0.65010 0.68360 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.11745281D-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= 1.55362541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 -0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 0.00000 0.00000 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22660 -0.00000 0.00000 0.00000 0.00000 1.22661 D6 -0.89398 -0.00000 0.00000 0.00000 0.00000 -0.89398 D7 -2.99175 -0.00000 0.00000 0.00000 0.00000 -2.99175 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 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-0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.960887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.944610 6.662043 2 9 0 -2.015808 10.801277 2.890770 3 9 0 2.345745 9.537575 -0.061191 4 8 0 1.107311 8.410633 4.436699 5 7 0 1.135645 11.166844 5.059071 6 7 0 2.180002 10.896492 5.867475 7 7 0 2.709455 12.546103 4.417481 8 7 0 -0.482220 7.355788 6.490057 9 7 0 3.711451 4.228839 12.043206 10 6 0 3.096587 11.747754 5.447575 11 6 0 1.470241 12.146290 4.199436 12 6 0 -0.086476 10.391520 5.136533 13 6 0 -0.045267 9.172134 4.180293 14 6 0 -1.329633 8.305968 4.364293 15 6 0 -1.301521 7.077262 3.445362 16 6 0 -1.462138 7.859050 5.796982 17 6 0 -2.194851 7.254609 8.033998 18 6 0 -0.875713 7.013211 7.768940 19 6 0 2.937650 4.701833 11.323417 20 6 0 0.107757 6.425899 8.697056 21 6 0 -0.142606 6.375362 10.074518 22 6 0 0.779794 5.807991 10.939366 23 6 0 1.975772 5.288800 10.429598 24 6 0 2.242263 5.341761 9.057272 25 6 0 1.310318 5.908211 8.200323 26 6 0 0.058548 9.665424 2.742076 27 6 0 1.172722 9.356788 1.962739 28 6 0 1.261834 9.847918 0.669269 29 6 0 0.281020 10.645955 0.102856 30 6 0 -0.835392 10.960049 0.871436 31 6 0 -0.924255 10.467946 2.162703 32 1 0 4.075236 11.799005 5.903073 33 1 0 0.787076 12.529978 3.453945 34 1 0 0.981005 7.981520 5.302115 35 1 0 -2.195641 8.925352 4.117010 36 1 0 -2.751475 7.049412 8.936284 37 1 0 -1.056461 6.797154 10.478925 38 1 0 0.584952 5.771956 12.005128 39 1 0 3.171351 4.938437 8.670645 40 1 0 1.505948 5.946928 7.135022 41 1 0 1.964465 8.741308 2.369792 42 1 0 0.393643 11.009101 -0.911518 43 1 0 -1.635854 11.580342 0.485818 44 1 0 -0.933751 11.037846 4.901432 45 1 0 -0.172727 10.050785 6.169871 46 1 0 -0.412633 6.478404 3.654129 47 1 0 -2.188527 6.461724 3.609466 48 1 0 -1.281083 7.383860 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824981 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454555 3.842762 5.507808 2.825748 0.000000 6 N 5.983029 5.145353 6.084670 3.062235 1.348069 7 N 7.641328 5.263399 5.407590 4.435014 2.188806 8 N 2.555611 5.213266 7.461664 2.802782 4.380565 9 N 9.344182 12.639838 13.287749 9.062445 10.175895 10 C 7.256643 5.793932 5.982906 4.014408 2.081751 11 C 6.585835 3.959066 5.071967 3.760737 1.345452 12 C 4.073035 2.988925 5.801833 2.416362 1.449382 13 C 4.022407 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722933 3.832240 5.625976 2.926277 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270186 17 C 1.717148 6.250096 9.558297 5.018090 5.937001 18 C 2.539682 6.280589 8.835223 4.121772 5.351786 19 C 8.189205 11.526035 12.383217 8.033195 9.180720 20 C 3.984725 7.574062 9.560231 4.805093 6.063666 21 C 4.697107 8.643138 10.905232 6.122877 7.053151 22 C 6.072069 9.875636 11.720677 7.011825 7.963781 23 C 6.755770 10.156477 11.324559 6.812849 8.006234 24 C 6.293483 9.271635 10.038024 5.661783 7.151350 25 C 4.977497 7.949626 9.082787 4.524179 6.127904 26 C 5.240020 2.369647 3.620210 2.355026 2.963590 27 C 6.417389 3.621397 2.346265 2.649522 3.586775 28 C 7.575365 4.072701 1.343409 4.035244 4.585396 29 C 7.800298 3.615524 2.349150 4.945869 5.056261 30 C 6.866675 2.344419 3.607334 4.794238 4.632930 31 C 5.546914 1.353764 4.062536 3.678430 3.622235 32 H 8.060449 6.868060 6.608907 4.737077 3.123005 33 H 6.736576 3.340918 4.872382 4.247041 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198324 35 H 2.833385 2.248354 6.201320 3.358069 4.124225 36 H 2.453231 7.153037 10.636126 6.081893 6.862633 37 H 4.418211 8.633275 11.409600 6.617683 7.298928 38 H 6.771838 10.729844 12.762302 8.032223 8.812253 39 H 7.120623 9.730697 9.903467 5.851727 7.482020 40 H 4.918028 7.347186 8.086006 3.675555 5.629762 41 H 6.583253 4.511924 2.586328 2.261893 3.715156 42 H 8.832768 4.506222 2.588272 5.988721 6.018587 43 H 7.288754 2.556385 4.508353 5.760336 5.363472 44 H 4.097096 2.295555 6.134618 3.359190 2.079397 45 H 3.530509 3.835713 6.740343 2.707855 2.047267 46 H 4.207408 4.673341 5.547141 2.579952 5.133468 47 H 3.480972 4.402053 6.595014 3.917283 5.940507 48 H 4.618746 3.530184 4.882204 3.304294 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473434 6.435971 0.000000 9 N 9.216430 11.328396 7.629033 0.000000 10 C 1.319505 1.359532 5.760555 10.020703 0.000000 11 C 2.201843 1.320244 5.657557 11.368104 2.088465 12 C 2.434378 3.602291 3.347283 10.005249 3.473905 13 C 3.282045 4.362158 2.970698 10.018708 4.255711 14 C 4.613882 5.856262 2.477867 10.049936 5.710588 15 C 5.707377 6.851362 3.165280 10.352117 6.720544 16 C 4.743016 6.424459 1.301486 8.885931 6.002172 17 C 6.090687 8.070398 2.308050 7.753285 7.407918 18 C 5.294604 7.395850 1.381209 6.860332 6.601803 19 C 8.289459 10.453545 6.488479 1.157837 9.175826 20 C 5.682158 7.908255 2.466498 5.386131 6.914794 21 C 6.598055 8.843889 3.731613 4.830843 7.795099 22 C 7.319665 9.573961 4.876957 3.508105 8.414754 23 C 7.231935 9.452634 5.082730 2.596118 8.233764 24 C 6.405756 8.581869 4.250847 3.508976 7.402468 25 C 5.575076 7.767181 2.869439 4.832544 6.698406 26 C 3.972936 4.258239 4.435562 11.375903 4.570066 27 C 4.316511 4.308020 5.219142 11.591239 4.643497 28 C 5.381811 4.839928 6.567649 12.920570 5.459662 29 C 6.074516 5.303192 7.225239 13.982818 6.140635 30 C 5.835842 5.258892 6.684634 13.812727 6.084570 31 C 4.852360 4.754640 5.348543 12.571418 5.347472 32 H 2.099454 2.151859 6.391958 9.754024 1.080675 33 H 3.230116 2.150396 6.131992 12.297816 3.149647 34 H 3.202232 4.960397 1.985894 8.184147 4.322195 35 H 5.108402 6.104104 3.321249 10.944202 6.143617 36 H 6.966856 8.969668 3.350733 7.705713 8.273170 37 H 6.967405 9.163714 4.068525 5.637038 8.189673 38 H 8.153272 10.391101 5.836385 3.486782 9.220628 39 H 6.658750 8.728078 4.893580 3.488468 7.533961 40 H 5.153562 7.237581 2.520651 5.648570 6.247175 41 H 4.114008 4.384576 4.988237 10.816158 4.448951 42 H 7.011314 6.010290 8.300431 14.993488 6.949071 43 H 6.632545 5.939055 7.431596 14.704132 6.858794 44 H 3.263232 3.972656 4.035487 10.906210 4.128664 45 H 2.518332 4.195766 2.731540 9.136627 3.753642 46 H 5.580337 6.866375 2.969366 9.614844 6.580055 47 H 6.621919 7.852565 3.465348 10.532022 7.697609 48 H 6.029984 6.830432 4.170213 11.310417 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215629 4.762432 4.811305 3.914166 4.678148 18 C 6.677826 4.354931 4.269541 3.669999 4.344967 19 C 10.407898 8.932827 8.938994 8.923503 9.256186 20 C 7.403230 5.333028 5.288324 4.936961 5.476370 21 C 8.391750 6.365247 6.524822 6.143529 6.766199 22 C 9.277791 7.445269 7.594949 7.343103 7.880546 23 C 9.278774 7.635912 7.630118 7.537701 7.919520 24 C 8.396202 6.804063 6.609801 6.600683 6.860313 25 C 7.412577 5.606951 5.352705 5.237720 5.549598 26 C 3.204914 2.506327 1.524001 2.531156 3.007155 27 C 3.587848 3.567804 2.536758 3.624012 3.676451 28 C 4.217585 4.697861 3.806900 4.769330 4.685512 29 C 4.521860 5.053484 4.347885 5.121483 5.139296 30 C 4.218850 4.367511 3.843107 4.414574 4.681710 31 C 3.563527 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181407 6.616778 7.566024 33 H 1.081521 2.857831 3.534897 4.811595 5.839043 34 H 4.335961 2.641029 1.931134 2.514721 3.078171 35 H 4.880566 2.763630 2.165413 1.093049 2.160093 36 H 8.138721 5.719266 5.869324 4.950119 5.679205 37 H 8.627251 6.511642 6.807042 6.303957 7.043403 38 H 10.116556 8.304745 8.554908 8.274614 8.861840 39 H 8.650932 7.269078 6.959460 7.081228 7.203106 40 H 6.859375 5.126809 4.640975 4.613299 4.772120 41 H 3.896890 3.818954 2.739077 3.875388 3.820022 42 H 5.345476 6.098430 5.430804 6.173393 6.108629 43 H 4.874329 5.044108 4.688132 5.085062 5.398927 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997291 4.197186 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758544 2.487136 3.722536 1.400320 26 C 3.861078 6.236528 5.759899 10.323075 6.779287 27 C 4.887446 7.253957 6.587899 10.602164 7.421273 28 C 6.137512 8.538921 7.937884 11.949955 8.802697 29 C 6.574839 8.974084 8.561759 12.972712 9.575969 30 C 5.854059 8.178063 7.946994 12.753236 9.093315 31 C 4.505955 6.812639 6.585396 11.492652 7.752481 32 H 6.796838 8.031586 7.134226 9.002449 7.239993 33 H 5.689143 7.595939 7.198525 11.306344 8.075362 34 H 2.495764 4.251782 3.235777 7.130280 3.835120 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735483 2.724586 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879293 4.636430 2.673536 3.405708 40 H 3.775725 4.026674 2.685353 4.598117 2.150419 41 H 4.926014 7.182855 6.340641 9.870757 6.988759 42 H 7.640073 10.040855 9.639956 13.998116 10.649515 43 H 6.487422 8.717768 8.630201 13.626606 9.850527 44 H 3.344539 5.071117 4.942030 9.817062 6.063131 45 H 2.570083 3.922060 3.504007 8.052625 4.427768 46 H 2.756713 4.791873 4.175181 8.555617 5.069978 47 H 2.695438 4.495018 4.396458 9.427616 5.581915 48 H 3.437629 5.711873 5.399778 10.230778 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039258 9.088209 9.051441 7.958918 6.743593 27 C 8.741850 9.660652 9.427679 8.221725 7.128750 28 C 10.123725 11.046641 10.796263 9.572110 8.499437 29 C 10.855942 11.877905 11.756399 10.590681 9.437937 30 C 10.305146 11.424349 11.464038 10.394471 9.156295 31 C 8.941869 10.082102 10.177193 9.156401 7.889066 32 H 8.037851 8.492140 8.202436 7.416520 6.900985 33 H 9.087111 10.060651 10.124593 9.229588 8.163926 34 H 5.159271 6.045107 5.876341 4.760284 3.578641 35 H 6.797743 8.069430 8.394878 7.546079 6.169954 36 H 2.925085 4.245389 5.260856 5.279027 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134845 8.768148 7.507095 6.515324 42 H 11.935329 12.947746 12.800231 11.615202 10.482606 43 H 11.012029 12.183270 12.308782 11.288468 10.018313 44 H 7.008958 8.169716 8.489845 7.733269 6.498591 45 H 5.362453 6.454198 6.740758 6.028612 4.845934 46 H 6.426891 7.412558 7.281938 6.126531 4.895055 47 H 6.781603 7.935095 8.076592 7.110893 5.798643 48 H 7.826547 8.927466 8.917189 7.806476 6.524528 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469483 6.254173 7.026245 7.080642 33 H 3.040260 3.527259 3.895287 3.877555 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064975 36 H 7.287521 8.327884 9.606343 10.008027 9.165491 37 H 8.326407 9.167684 10.531430 11.147419 10.472938 38 H 10.061826 10.679236 12.065378 12.865160 12.364983 39 H 8.196455 8.277218 9.579733 10.692838 10.636798 40 H 5.934657 6.204087 7.555348 8.545915 8.357378 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471223 5.688211 6.113002 5.416577 46 H 3.348275 3.695841 4.802797 5.519165 5.292187 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668165 3.178418 3.940008 4.283144 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950617 4.913432 0.000000 35 H 2.795592 7.125433 4.725418 3.519428 0.000000 36 H 7.804262 8.852287 8.521384 5.292204 5.201299 37 H 9.091300 8.502426 9.252797 5.688001 6.804478 38 H 11.009240 9.259724 10.901122 7.068906 8.938569 39 H 9.471154 7.452776 9.514737 5.040334 8.089233 40 H 7.146289 6.508898 7.576520 2.788311 5.628603 41 H 3.371775 5.127274 4.112864 3.184806 4.515874 42 H 3.388295 7.785675 4.639518 6.936892 6.027644 43 H 2.134419 7.874707 3.947426 6.557148 4.532978 44 H 2.797411 5.164552 2.698689 3.628769 2.582695 45 H 4.098318 4.601374 3.800510 2.523085 3.094030 46 H 4.289820 7.314883 6.172594 2.630103 3.062831 47 H 4.443121 8.542946 6.760333 3.901381 2.515376 48 H 3.113502 7.776568 5.645935 3.730004 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305743 0.000000 38 H 4.709719 2.464663 0.000000 39 H 6.293381 4.959748 4.301510 0.000000 40 H 4.752439 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869260 10.176434 7.457825 5.543123 42 H 11.070236 12.230515 13.939299 11.678462 9.571292 43 H 9.653202 11.093998 13.090602 11.585142 9.263811 44 H 5.957496 7.007636 8.972099 8.262059 6.071121 45 H 4.828170 5.471293 7.275485 6.600972 4.537743 46 H 5.804946 6.862504 8.439991 6.354673 4.009992 47 H 5.388625 6.970191 8.868772 7.527564 5.132612 48 H 6.710730 8.106135 9.919332 8.072219 5.681508 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524322 6.482471 6.128967 4.755612 4.375891 47 H 4.897003 6.912708 6.021867 4.917777 4.847730 48 H 3.518095 5.185992 4.624889 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116246398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000006 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000049 -0.000003308 -0.000001420 2 9 -0.000001013 -0.000001369 -0.000000277 3 9 0.000001234 0.000003261 0.000001066 4 8 0.000000493 0.000000946 0.000000274 5 7 -0.000002068 0.000000645 0.000001148 6 7 -0.000002298 0.000001584 0.000001308 7 7 -0.000002955 0.000002320 0.000001955 8 7 0.000000630 -0.000000919 -0.000000638 9 7 0.000001251 0.000001238 0.000000152 10 6 -0.000002960 0.000002466 0.000001967 11 6 -0.000002748 0.000001466 0.000001475 12 6 -0.000001533 -0.000000238 0.000000345 13 6 -0.000000093 -0.000000030 0.000000026 14 6 0.000000570 -0.000001155 -0.000000733 15 6 0.000002072 -0.000000893 -0.000001022 16 6 0.000000633 -0.000001715 -0.000000803 17 6 0.000000085 -0.000002926 -0.000001298 18 6 0.000000449 -0.000001680 -0.000001029 19 6 0.000001145 0.000000641 0.000000021 20 6 0.000000591 -0.000001096 -0.000000624 21 6 0.000000066 -0.000001690 -0.000000752 22 6 0.000000192 -0.000001091 -0.000000524 23 6 0.000000934 0.000000125 -0.000000269 24 6 0.000001485 0.000000734 -0.000000159 25 6 0.000001241 0.000000161 -0.000000366 26 6 0.000000010 0.000000484 0.000000247 27 6 0.000000639 0.000001684 0.000000508 28 6 0.000000704 0.000002128 0.000000683 29 6 0.000000184 0.000001394 0.000000593 30 6 -0.000000350 0.000000227 0.000000164 31 6 -0.000000459 -0.000000217 0.000000023 32 1 -0.000003080 0.000003177 0.000002321 33 1 -0.000002820 0.000000964 0.000001207 34 1 0.000000537 0.000000605 0.000000117 35 1 0.000000170 -0.000001871 -0.000000876 36 1 -0.000000049 -0.000003662 -0.000001605 37 1 -0.000000423 -0.000002636 -0.000001017 38 1 -0.000000122 -0.000001584 -0.000000638 39 1 0.000001947 0.000001673 0.000000136 40 1 0.000001639 0.000000610 -0.000000223 41 1 0.000001013 0.000002253 0.000000693 42 1 0.000000276 0.000001778 0.000000699 43 1 -0.000000757 -0.000000389 0.000000071 44 1 -0.000002019 -0.000000961 0.000000192 45 1 -0.000001627 -0.000000647 0.000000194 46 1 0.000002508 -0.000000180 -0.000000839 47 1 0.000002538 -0.000001722 -0.000001534 48 1 0.000002187 -0.000000585 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001383 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 0.000000066 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= 4.55D-12 DEPred=-1.96D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00195 0.00298 0.00370 0.00689 Eigenvalues --- 0.00877 0.01001 0.01314 0.01508 0.01651 Eigenvalues --- 0.01746 0.01827 0.01930 0.02095 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02201 0.02206 Eigenvalues --- 0.02209 0.02214 0.02231 0.02234 0.02244 Eigenvalues --- 0.02269 0.02272 0.02293 0.02320 0.02439 Eigenvalues --- 0.02490 0.02798 0.03141 0.03876 0.04570 Eigenvalues --- 0.04925 0.05105 0.05382 0.05474 0.05573 Eigenvalues --- 0.05667 0.06028 0.06668 0.06884 0.07610 Eigenvalues --- 0.07913 0.08453 0.08781 0.09535 0.12769 Eigenvalues --- 0.15216 0.15585 0.15951 0.15978 0.15987 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16013 Eigenvalues --- 0.16038 0.16076 0.16264 0.17253 0.17652 Eigenvalues --- 0.18891 0.20109 0.21909 0.22072 0.22115 Eigenvalues --- 0.22838 0.22968 0.23371 0.23721 0.24188 Eigenvalues --- 0.24641 0.24764 0.24924 0.24956 0.25019 Eigenvalues --- 0.25169 0.25788 0.25951 0.26688 0.27803 Eigenvalues --- 0.28743 0.29429 0.29826 0.30724 0.31691 Eigenvalues --- 0.33229 0.34270 0.34312 0.34582 0.34625 Eigenvalues --- 0.34729 0.34883 0.35002 0.35440 0.35478 Eigenvalues --- 0.35498 0.35527 0.35550 0.35596 0.35685 Eigenvalues --- 0.35713 0.35845 0.36120 0.36304 0.38001 Eigenvalues --- 0.39070 0.39725 0.40367 0.42558 0.42584 Eigenvalues --- 0.43228 0.43930 0.45839 0.46171 0.46713 Eigenvalues --- 0.46972 0.47162 0.47266 0.47529 0.47735 Eigenvalues --- 0.48070 0.49489 0.50542 0.52182 0.52560 Eigenvalues --- 0.53433 0.53797 0.54207 0.56492 0.60128 Eigenvalues --- 0.65111 0.68636 1.30805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.22861176D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13084 0.86916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 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2.78601 R32 2.71796 0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 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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 0.000013 0.000004 NO Predicted change in Energy=-1.998027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944596 6.662039 2 9 0 -2.015806 10.801282 2.890774 3 9 0 2.345739 9.537570 -0.061194 4 8 0 1.107307 8.410628 4.436696 5 7 0 1.135652 11.166837 5.059072 6 7 0 2.180007 10.896481 5.867477 7 7 0 2.709468 12.546090 4.417482 8 7 0 -0.482221 7.355792 6.490058 9 7 0 3.711458 4.228860 12.043211 10 6 0 3.096596 11.747740 5.447577 11 6 0 1.470252 12.146281 4.199437 12 6 0 -0.086473 10.391518 5.136534 13 6 0 -0.045269 9.172132 4.180292 14 6 0 -1.329637 8.305971 4.364293 15 6 0 -1.301531 7.077266 3.445360 16 6 0 -1.462140 7.859050 5.796981 17 6 0 -2.194855 7.254596 8.033994 18 6 0 -0.875715 7.013208 7.768939 19 6 0 2.937656 4.701849 11.323420 20 6 0 0.107756 6.425901 8.697056 21 6 0 -0.142614 6.375348 10.074515 22 6 0 0.779787 5.807982 10.939365 23 6 0 1.975775 5.288811 10.429600 24 6 0 2.242274 5.341787 9.057276 25 6 0 1.310327 5.908232 8.200326 26 6 0 0.058546 9.665424 2.742076 27 6 0 1.172719 9.356785 1.962737 28 6 0 1.261830 9.847917 0.669267 29 6 0 0.281018 10.645957 0.102856 30 6 0 -0.835392 10.960054 0.871438 31 6 0 -0.924255 10.467950 2.162705 32 1 0 4.075244 11.798987 5.903076 33 1 0 0.787089 12.529971 3.453945 34 1 0 0.981002 7.981517 5.302113 35 1 0 -2.195643 8.925358 4.117014 36 1 0 -2.751481 7.049394 8.936278 37 1 0 -1.056478 6.797125 10.478921 38 1 0 0.584939 5.771936 12.005126 39 1 0 3.171369 4.938478 8.670651 40 1 0 1.505964 5.946960 7.135026 41 1 0 1.964459 8.741302 2.369788 42 1 0 0.393640 11.009104 -0.911517 43 1 0 -1.635852 11.580350 0.485822 44 1 0 -0.933745 11.037848 4.901434 45 1 0 -0.172724 10.050782 6.169872 46 1 0 -0.412644 6.478405 3.654122 47 1 0 -2.188538 6.461731 3.609464 48 1 0 -1.281095 7.383867 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824988 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454567 3.842764 5.507808 2.825747 0.000000 6 N 5.983039 5.145355 6.084674 3.062235 1.348069 7 N 7.641340 5.263402 5.407590 4.435012 2.188806 8 N 2.555611 5.213265 7.461663 2.802780 4.380559 9 N 9.344183 12.639834 13.287747 9.062442 10.175879 10 C 7.256654 5.793935 5.982909 4.014407 2.081751 11 C 6.585848 3.959069 5.071965 3.760735 1.345452 12 C 4.073047 2.988925 5.801833 2.416362 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722926 3.832238 5.625975 2.926278 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270187 17 C 1.717148 6.250101 9.558297 5.018091 5.937009 18 C 2.539682 6.280590 8.835223 4.121772 5.351786 19 C 8.189205 11.526031 12.383215 8.033193 9.180705 20 C 3.984725 7.574060 9.560230 4.805092 6.063660 21 C 4.697107 8.643141 10.905236 6.122881 7.053156 22 C 6.072069 9.875637 11.720680 7.011828 7.963781 23 C 6.755771 10.156474 11.324557 6.812847 8.006221 24 C 6.293484 9.271628 10.038018 5.661775 7.151326 25 C 4.977498 7.949620 9.082781 4.524171 6.127881 26 C 5.240024 2.369646 3.620210 2.355026 2.963591 27 C 6.417392 3.621397 2.346265 2.649522 3.586775 28 C 7.575367 4.072701 1.343409 4.035244 4.585396 29 C 7.800301 3.615524 2.349150 4.945869 5.056262 30 C 6.866679 2.344419 3.607334 4.794238 4.632931 31 C 5.546919 1.353764 4.062536 3.678430 3.622237 32 H 8.060458 6.868062 6.608912 4.737077 3.123005 33 H 6.736589 3.340920 4.872377 4.247038 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198320 35 H 2.833386 2.248354 6.201321 3.358069 4.124225 36 H 2.453231 7.153042 10.636126 6.081895 6.862643 37 H 4.418210 8.633283 11.409608 6.617692 7.298944 38 H 6.771838 10.729847 12.762308 8.032229 8.812259 39 H 7.120624 9.730686 9.903456 5.851714 7.481986 40 H 4.918029 7.347176 8.085994 3.675538 5.629728 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832770 4.506222 2.588272 5.988721 6.018588 43 H 7.288759 2.556385 4.508353 5.760336 5.363473 44 H 4.097110 2.295555 6.134617 3.359190 2.079397 45 H 3.530522 3.835712 6.740343 2.707856 2.047267 46 H 4.207402 4.673339 5.547138 2.579953 5.133468 47 H 3.480960 4.402052 6.595013 3.917283 5.940507 48 H 4.618739 3.530181 4.882205 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473426 6.435964 0.000000 9 N 9.216409 11.328373 7.629034 0.000000 10 C 1.319505 1.359532 5.760547 10.020678 0.000000 11 C 2.201843 1.320244 5.657551 11.368085 2.088464 12 C 2.434378 3.602291 3.347278 10.005239 3.473904 13 C 3.282046 4.362158 2.970696 10.018704 4.255711 14 C 4.613882 5.856261 2.477868 10.049938 5.710588 15 C 5.707378 6.851362 3.165285 10.352126 6.720545 16 C 4.743016 6.424459 1.301486 8.885932 6.002172 17 C 6.090693 8.070405 2.308050 7.753286 7.407925 18 C 5.294601 7.395848 1.381209 6.860332 6.601800 19 C 8.289440 10.453524 6.488479 1.157837 9.175803 20 C 5.682150 7.908247 2.466498 5.386131 6.914784 21 C 6.598059 8.843893 3.731614 4.830843 7.795103 22 C 7.319664 9.573960 4.876957 3.508104 8.414752 23 C 7.231918 9.452616 5.082731 2.596118 8.233744 24 C 6.405726 8.581838 4.250847 3.508976 7.402434 25 C 5.575048 7.767153 2.869439 4.832544 6.698376 26 C 3.972938 4.258240 4.435561 11.375900 4.570068 27 C 4.316514 4.308020 5.219141 11.591237 4.643499 28 C 5.381814 4.839929 6.567648 12.920568 5.459665 29 C 6.074519 5.303194 7.225238 13.982815 6.140639 30 C 5.835845 5.258894 6.684633 13.812723 6.084573 31 C 4.852362 4.754642 5.348542 12.571415 5.347475 32 H 2.099454 2.151859 6.391950 9.753995 1.080675 33 H 3.230116 2.150396 6.131987 12.297799 3.149647 34 H 3.202228 4.960392 1.985892 8.184145 4.322190 35 H 5.108402 6.104104 3.321249 10.944201 6.143617 36 H 6.966864 8.969679 3.350733 7.705714 8.273179 37 H 6.967422 9.163732 4.068527 5.637038 8.189690 38 H 8.153277 10.391107 5.836387 3.486782 9.220634 39 H 6.658708 8.728033 4.893579 3.488468 7.533913 40 H 5.153521 7.237540 2.520649 5.648570 6.247131 41 H 4.114011 4.384575 4.988236 10.816156 4.448953 42 H 7.011317 6.010293 8.300430 14.993485 6.949075 43 H 6.632547 5.939059 7.431595 14.704128 6.858798 44 H 3.263231 3.972657 4.035484 10.906200 4.128664 45 H 2.518331 4.195766 2.731534 9.136616 3.753641 46 H 5.580338 6.866374 2.969374 9.614857 6.580055 47 H 6.621920 7.852565 3.465354 10.532034 7.697610 48 H 6.029986 6.830432 4.170218 11.310427 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483366 17 C 7.215638 4.762439 4.811308 3.914166 4.678145 18 C 6.677825 4.354932 4.269541 3.669999 4.344969 19 C 10.407881 8.932818 8.938990 8.923504 9.256195 20 C 7.403224 5.333025 5.288323 4.936962 5.476375 21 C 8.391755 6.365252 6.524825 6.143530 6.766201 22 C 9.277791 7.445270 7.594951 7.343105 7.880551 23 C 9.278760 7.635904 7.630115 7.537702 7.919528 24 C 8.396176 6.804047 6.609793 6.600683 6.860324 25 C 7.412554 5.606935 5.352697 5.237720 5.549608 26 C 3.204913 2.506327 1.524001 2.531156 3.007154 27 C 3.587847 3.567804 2.536758 3.624012 3.676450 28 C 4.217584 4.697861 3.806900 4.769330 4.685511 29 C 4.521861 5.053484 4.347885 5.121483 5.139294 30 C 4.218851 4.367511 3.843107 4.414574 4.681709 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181407 6.616778 7.566025 33 H 1.081521 2.857832 3.534895 4.811595 5.839041 34 H 4.335957 2.641027 1.931134 2.514722 3.078175 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138732 5.719276 5.869327 4.950119 5.679200 37 H 8.627268 6.511656 6.807050 6.303960 7.043402 38 H 10.116563 8.304751 8.554912 8.274616 8.861843 39 H 8.650895 7.269055 6.959448 7.081228 7.203119 40 H 6.859340 5.126784 4.640960 4.613299 4.772134 41 H 3.896888 3.818954 2.739077 3.875388 3.820021 42 H 5.345477 6.098430 5.430804 6.173393 6.108628 43 H 4.874331 5.044108 4.688132 5.085063 5.398925 44 H 2.738728 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759900 10.323072 6.779286 27 C 4.887446 7.253959 6.587899 10.602161 7.421272 28 C 6.137512 8.538922 7.937884 11.949953 8.802697 29 C 6.574839 8.974086 8.561759 12.972710 9.575968 30 C 5.854059 8.178066 7.946995 12.753233 9.093314 31 C 4.505956 6.812643 6.585397 11.492648 7.752480 32 H 6.796837 8.031591 7.134222 9.002422 7.239982 33 H 5.689144 7.595948 7.198525 11.306329 8.075356 34 H 2.495764 4.251783 3.235777 7.130277 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817967 2.735480 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775724 4.026676 2.685354 4.598117 2.150420 41 H 4.926013 7.182856 6.340641 9.870755 6.988758 42 H 7.640073 10.040857 9.639957 13.998113 10.649514 43 H 6.487423 8.717771 8.630202 13.626602 9.850527 44 H 3.344542 5.071126 4.942031 9.817053 6.063128 45 H 2.570085 3.922069 3.504008 8.052615 4.427764 46 H 2.756713 4.791871 4.175184 8.555629 5.069985 47 H 2.695438 4.495012 4.396460 9.427627 5.581920 48 H 3.437629 5.711869 5.399780 10.230788 6.521899 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039262 9.088212 9.051438 7.958911 6.743586 27 C 8.741854 9.660655 9.427677 8.221718 7.128743 28 C 10.123729 11.046644 10.796261 9.572104 8.499431 29 C 10.855945 11.877908 11.756396 10.590674 9.437931 30 C 10.305149 11.424351 11.464036 10.394465 9.156288 31 C 8.941873 10.082103 10.177190 9.156394 7.889059 32 H 8.037854 8.492136 8.202413 7.416481 6.900951 33 H 9.087117 10.060651 10.124581 9.229566 8.163905 34 H 5.159275 6.045109 5.876339 4.760276 3.578632 35 H 6.797743 8.069430 8.394877 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134848 8.768146 7.507089 6.515317 42 H 11.935333 12.947748 12.800228 11.615196 10.482600 43 H 11.012032 12.183271 12.308779 11.288461 10.018307 44 H 7.008963 8.169718 8.489838 7.733255 6.498577 45 H 5.362459 6.454200 6.740750 6.028595 4.845917 46 H 6.426896 7.412565 7.281949 6.126546 4.895069 47 H 6.781604 7.935098 8.076602 7.110909 5.798658 48 H 7.826550 8.927471 8.917197 7.806487 6.524538 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469487 6.254177 7.026250 7.080646 33 H 3.040258 3.527255 3.895283 3.877553 3.430223 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287524 8.327885 9.606345 10.008030 9.165495 37 H 8.326415 9.167692 10.531438 11.147427 10.472945 38 H 10.061831 10.679242 12.065384 12.865165 12.364987 39 H 8.196444 8.277207 9.579722 10.692828 10.636787 40 H 5.934645 6.204075 7.555336 8.545905 8.357368 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113002 5.416577 46 H 3.348273 3.695839 4.802794 5.519162 5.292185 47 H 4.008167 4.731923 5.658273 5.991891 5.437159 48 H 2.668165 3.178418 3.940008 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950613 4.913427 0.000000 35 H 2.795593 7.125433 4.725419 3.519428 0.000000 36 H 7.804266 8.852295 8.521396 5.292206 5.201298 37 H 9.091308 8.502444 9.252813 5.688010 6.804479 38 H 11.009244 9.259729 10.901129 7.068910 8.938570 39 H 9.471144 7.452721 9.514704 5.040322 8.089231 40 H 7.146278 6.508850 7.576489 2.788293 5.628601 41 H 3.371775 5.127277 4.112859 3.184806 4.515875 42 H 3.388295 7.785680 4.639515 6.936893 6.027646 43 H 2.134419 7.874711 3.947428 6.557148 4.532979 44 H 2.797411 5.164552 2.698690 3.628768 2.582695 45 H 4.098318 4.601373 3.800510 2.523083 3.094028 46 H 4.289818 7.314884 6.172591 2.630108 3.062831 47 H 4.443120 8.542947 6.760332 3.901384 2.515376 48 H 3.113499 7.776570 5.645933 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869268 10.176440 7.457813 5.543109 42 H 11.070238 12.230523 13.939304 11.678452 9.571282 43 H 9.653206 11.094005 13.090606 11.585132 9.263801 44 H 5.957507 7.007650 8.972105 8.262038 6.071100 45 H 4.828180 5.471308 7.275491 6.600948 4.537717 46 H 5.804943 6.862506 8.439996 6.354691 4.010011 47 H 5.388617 6.970185 8.868772 7.527584 5.132633 48 H 6.710726 8.106135 9.919336 8.072233 5.681521 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524321 6.482468 6.128964 4.755612 4.375892 47 H 4.897002 6.912708 6.021866 4.917778 4.847730 48 H 3.518097 5.185990 4.624886 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117183291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000003 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 454. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000114 -0.000003255 -0.000001426 2 9 -0.000001020 -0.000001379 -0.000000292 3 9 0.000001252 0.000003279 0.000001057 4 8 0.000000497 0.000000950 0.000000299 5 7 -0.000002209 0.000000759 0.000001025 6 7 -0.000002238 0.000001536 0.000001374 7 7 -0.000003113 0.000002329 0.000002044 8 7 0.000000676 -0.000001042 -0.000000730 9 7 0.000001239 0.000001182 0.000000145 10 6 -0.000002836 0.000002504 0.000001905 11 6 -0.000002705 0.000001397 0.000001453 12 6 -0.000001491 -0.000000304 0.000000310 13 6 -0.000000116 0.000000003 0.000000026 14 6 0.000000618 -0.000001171 -0.000000688 15 6 0.000002052 -0.000000891 -0.000001013 16 6 0.000000395 -0.000001643 -0.000000892 17 6 0.000000055 -0.000002864 -0.000001294 18 6 0.000000401 -0.000001702 -0.000000873 19 6 0.000001044 0.000000762 -0.000000078 20 6 0.000000601 -0.000001082 -0.000000607 21 6 0.000000104 -0.000001629 -0.000000745 22 6 0.000000336 -0.000001092 -0.000000573 23 6 0.000000952 0.000000081 -0.000000195 24 6 0.000001402 0.000000672 -0.000000086 25 6 0.000001281 0.000000076 -0.000000357 26 6 0.000000032 0.000000499 0.000000180 27 6 0.000000621 0.000001698 0.000000553 28 6 0.000000692 0.000002112 0.000000720 29 6 0.000000197 0.000001407 0.000000550 30 6 -0.000000376 0.000000202 0.000000198 31 6 -0.000000426 -0.000000245 0.000000049 32 1 -0.000003083 0.000003180 0.000002337 33 1 -0.000002775 0.000000952 0.000001245 34 1 0.000000543 0.000000612 0.000000096 35 1 0.000000179 -0.000001888 -0.000000876 36 1 -0.000000024 -0.000003657 -0.000001591 37 1 -0.000000405 -0.000002557 -0.000001011 38 1 -0.000000101 -0.000001526 -0.000000648 39 1 0.000001904 0.000001613 0.000000124 40 1 0.000001608 0.000000567 -0.000000257 41 1 0.000001010 0.000002283 0.000000694 42 1 0.000000278 0.000001775 0.000000693 43 1 -0.000000777 -0.000000400 0.000000063 44 1 -0.000002017 -0.000000965 0.000000181 45 1 -0.000001633 -0.000000639 0.000000227 46 1 0.000002515 -0.000000177 -0.000000843 47 1 0.000002548 -0.000001723 -0.000001538 48 1 0.000002199 -0.000000601 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000054 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= -5.05D-11 DEPred=-2.00D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00260 0.00336 0.00394 0.00697 Eigenvalues --- 0.00834 0.01019 0.01324 0.01384 0.01644 Eigenvalues --- 0.01725 0.01819 0.01928 0.02100 0.02107 Eigenvalues --- 0.02152 0.02161 0.02194 0.02200 0.02200 Eigenvalues --- 0.02211 0.02216 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02288 0.02311 0.02441 Eigenvalues --- 0.02490 0.02793 0.03140 0.03812 0.04549 Eigenvalues --- 0.04865 0.05155 0.05313 0.05423 0.05565 Eigenvalues --- 0.05664 0.05983 0.06673 0.06887 0.07267 Eigenvalues --- 0.07888 0.08480 0.08678 0.09458 0.12634 Eigenvalues --- 0.14875 0.15555 0.15875 0.15965 0.15988 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16016 0.16086 0.16211 0.17231 0.17720 Eigenvalues --- 0.18924 0.19320 0.21860 0.22006 0.22074 Eigenvalues --- 0.22807 0.22961 0.23463 0.23688 0.24030 Eigenvalues --- 0.24626 0.24784 0.24904 0.24936 0.25016 Eigenvalues --- 0.25205 0.25639 0.25919 0.26376 0.27711 Eigenvalues --- 0.28903 0.29506 0.29739 0.30670 0.31466 Eigenvalues --- 0.33173 0.34263 0.34360 0.34533 0.34628 Eigenvalues --- 0.34675 0.34847 0.34958 0.35416 0.35480 Eigenvalues --- 0.35491 0.35524 0.35545 0.35579 0.35665 Eigenvalues --- 0.35710 0.35823 0.36109 0.36300 0.37657 Eigenvalues --- 0.38977 0.39516 0.40183 0.42377 0.42571 Eigenvalues --- 0.43231 0.43895 0.45842 0.46011 0.46348 Eigenvalues --- 0.46738 0.46952 0.47188 0.47449 0.47739 Eigenvalues --- 0.48048 0.49143 0.50430 0.52031 0.52422 Eigenvalues --- 0.53450 0.53816 0.54157 0.56430 0.60058 Eigenvalues --- 0.65000 0.68234 1.30295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.42796841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56251 0.43749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 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0.00000 -0.00021 D98 -3.13412 0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 0.00000 0.00000 3.13801 D100 0.00411 0.00000 -0.00000 0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 -0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 -0.00000 0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 0.00000 -0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D115 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 0.00000 0.00000 -3.13908 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=-7.174781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944603 6.662041 2 9 0 -2.015808 10.801279 2.890771 3 9 0 2.345742 9.537572 -0.061193 4 8 0 1.107308 8.410631 4.436697 5 7 0 1.135648 11.166839 5.059073 6 7 0 2.180002 10.896483 5.867482 7 7 0 2.709465 12.546092 4.417487 8 7 0 -0.482221 7.355790 6.490056 9 7 0 3.711457 4.228853 12.043207 10 6 0 3.096591 11.747742 5.447583 11 6 0 1.470250 12.146283 4.199439 12 6 0 -0.086476 10.391519 5.136533 13 6 0 -0.045269 9.172133 4.180291 14 6 0 -1.329636 8.305969 4.364292 15 6 0 -1.301527 7.077264 3.445360 16 6 0 -1.462140 7.859050 5.796981 17 6 0 -2.194853 7.254604 8.033996 18 6 0 -0.875714 7.013211 7.768939 19 6 0 2.937655 4.701843 11.323417 20 6 0 0.107757 6.425901 8.697055 21 6 0 -0.142610 6.375355 10.074516 22 6 0 0.779791 5.807987 10.939364 23 6 0 1.975775 5.288808 10.429598 24 6 0 2.242270 5.341777 9.057273 25 6 0 1.310323 5.908224 8.200324 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172720 9.356786 1.962737 28 6 0 1.261831 9.847917 0.669267 29 6 0 0.281019 10.645956 0.102855 30 6 0 -0.835393 10.960051 0.871436 31 6 0 -0.924256 10.467948 2.162703 32 1 0 4.075239 11.798990 5.903084 33 1 0 0.787089 12.529973 3.453946 34 1 0 0.981002 7.981518 5.302113 35 1 0 -2.195644 8.925355 4.117011 36 1 0 -2.751477 7.049407 8.936282 37 1 0 -1.056470 6.797138 10.478923 38 1 0 0.584946 5.771945 12.005126 39 1 0 3.171362 4.938462 8.670647 40 1 0 1.505957 5.946948 7.135023 41 1 0 1.964461 8.741305 2.369790 42 1 0 0.393641 11.009102 -0.911519 43 1 0 -1.635854 11.580346 0.485819 44 1 0 -0.933749 11.037848 4.901430 45 1 0 -0.172730 10.050784 6.169870 46 1 0 -0.412639 6.478405 3.654125 47 1 0 -2.188533 6.461727 3.609465 48 1 0 -1.281090 7.383863 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824985 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454560 3.842765 5.507810 2.825746 0.000000 6 N 5.983029 5.145356 6.084677 3.062235 1.348069 7 N 7.641332 5.263405 5.407593 4.435010 2.188806 8 N 2.555611 5.213266 7.461663 2.802780 4.380560 9 N 9.344183 12.639836 13.287746 9.062442 10.175882 10 C 7.256645 5.793937 5.982913 4.014406 2.081751 11 C 6.585841 3.959072 5.071967 3.760734 1.345452 12 C 4.073040 2.988925 5.801833 2.416362 1.449382 13 C 4.022409 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722930 3.832239 5.625976 2.926277 5.026780 16 C 1.734530 4.172447 7.185791 2.959168 4.270185 17 C 1.717148 6.250098 9.558296 5.018089 5.937001 18 C 2.539682 6.280589 8.835222 4.121771 5.351783 19 C 8.189205 11.526033 12.383214 8.033193 9.180708 20 C 3.984725 7.574061 9.560229 4.805091 6.063659 21 C 4.697107 8.643140 10.905233 6.122878 7.053150 22 C 6.072069 9.875637 11.720677 7.011826 7.963777 23 C 6.755771 10.156476 11.324556 6.812847 8.006223 24 C 6.293484 9.271631 10.038019 5.661777 7.151333 25 C 4.977498 7.949622 9.082782 4.524173 6.127887 26 C 5.240022 2.369646 3.620210 2.355026 2.963592 27 C 6.417390 3.621397 2.346265 2.649522 3.586777 28 C 7.575366 4.072701 1.343409 4.035244 4.585398 29 C 7.800299 3.615524 2.349150 4.945869 5.056264 30 C 6.866678 2.344419 3.607334 4.794238 4.632933 31 C 5.546916 1.353764 4.062536 3.678430 3.622239 32 H 8.060448 6.868064 6.608916 4.737076 3.123005 33 H 6.736584 3.340925 4.872378 4.247037 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198320 35 H 2.833385 2.248355 6.201321 3.358069 4.124226 36 H 2.453231 7.153039 10.636126 6.081893 6.862634 37 H 4.418210 8.633280 11.409604 6.617687 7.298933 38 H 6.771838 10.729846 12.762304 8.032225 8.812253 39 H 7.120623 9.730690 9.903459 5.851719 7.481997 40 H 4.918029 7.347179 8.085998 3.675544 5.629739 41 H 6.583253 4.511924 2.586328 2.261894 3.715157 42 H 8.832769 4.506222 2.588272 5.988721 6.018590 43 H 7.288757 2.556385 4.508353 5.760336 5.363476 44 H 4.097105 2.295554 6.134616 3.359190 2.079397 45 H 3.530512 3.835711 6.740344 2.707857 2.047267 46 H 4.207405 4.673340 5.547140 2.579952 5.133468 47 H 3.480967 4.402053 6.595013 3.917283 5.940507 48 H 4.618743 3.530182 4.882205 3.304295 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473426 6.435964 0.000000 9 N 9.216411 11.328374 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020679 0.000000 11 C 2.201843 1.320244 5.657552 11.368087 2.088464 12 C 2.434378 3.602291 3.347280 10.005243 3.473904 13 C 3.282046 4.362158 2.970697 10.018705 4.255711 14 C 4.613881 5.856262 2.477867 10.049937 5.710587 15 C 5.707377 6.851362 3.165282 10.352122 6.720544 16 C 4.743012 6.424457 1.301486 8.885932 6.002169 17 C 6.090683 8.070397 2.308050 7.753286 7.407914 18 C 5.294596 7.395844 1.381209 6.860332 6.601794 19 C 8.289441 10.453524 6.488479 1.157837 9.175804 20 C 5.682147 7.908244 2.466498 5.386131 6.914780 21 C 6.598050 8.843885 3.731613 4.830843 7.795093 22 C 7.319657 9.573953 4.876957 3.508104 8.414744 23 C 7.231918 9.452616 5.082731 2.596118 8.233744 24 C 6.405732 8.581843 4.250847 3.508976 7.402440 25 C 5.575054 7.767158 2.869439 4.832544 6.698381 26 C 3.972940 4.258242 4.435561 11.375901 4.570070 27 C 4.316517 4.308022 5.219141 11.591236 4.643502 28 C 5.381818 4.839932 6.567648 12.920567 5.459669 29 C 6.074522 5.303199 7.225238 13.982815 6.140643 30 C 5.835848 5.258899 6.684633 13.812724 6.084577 31 C 4.852364 4.754646 5.348542 12.571416 5.347478 32 H 2.099454 2.151859 6.391948 9.753995 1.080675 33 H 3.230116 2.150396 6.131988 12.297802 3.149647 34 H 3.202228 4.960391 1.985892 8.184145 4.322189 35 H 5.108402 6.104106 3.321249 10.944202 6.143618 36 H 6.966852 8.969668 3.350734 7.705714 8.273166 37 H 6.967407 9.163718 4.068527 5.637038 8.189674 38 H 8.153268 10.391098 5.836386 3.486782 9.220622 39 H 6.658720 8.728044 4.893580 3.488468 7.533925 40 H 5.153533 7.237550 2.520649 5.648570 6.247142 41 H 4.114013 4.384575 4.988236 10.816156 4.448955 42 H 7.011320 6.010297 8.300430 14.993485 6.949079 43 H 6.632550 5.939064 7.431595 14.704129 6.858802 44 H 3.263231 3.972657 4.035487 10.906206 4.128665 45 H 2.518331 4.195766 2.731537 9.136622 3.753641 46 H 5.580336 6.866373 2.969369 9.614850 6.580054 47 H 6.621919 7.852565 3.465351 10.532028 7.697609 48 H 6.029985 6.830433 4.170215 11.310422 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956694 2.519006 1.506616 2.483366 17 C 7.215631 4.762434 4.811306 3.914166 4.678147 18 C 6.677822 4.354931 4.269540 3.669999 4.344969 19 C 10.407883 8.932822 8.938991 8.923504 9.256190 20 C 7.403223 5.333026 5.288323 4.936962 5.476372 21 C 8.391749 6.365249 6.524823 6.143530 6.766200 22 C 9.277787 7.445269 7.594950 7.343104 7.880549 23 C 9.278761 7.635907 7.630116 7.537702 7.919524 24 C 8.396182 6.804054 6.609796 6.600683 6.860319 25 C 7.412559 5.606942 5.352700 5.237720 5.549603 26 C 3.204916 2.506327 1.524001 2.531156 3.007155 27 C 3.587848 3.567804 2.536758 3.624012 3.676451 28 C 4.217587 4.697861 3.806900 4.769330 4.685512 29 C 4.521864 5.053484 4.347885 5.121483 5.139295 30 C 4.218855 4.367511 3.843107 4.414575 4.681710 31 C 3.563532 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181407 6.616777 7.566024 33 H 1.081521 2.857832 3.534896 4.811596 5.839043 34 H 4.335957 2.641028 1.931134 2.514722 3.078173 35 H 4.880569 2.763629 2.165413 1.093049 2.160093 36 H 8.138723 5.719269 5.869325 4.950119 5.679204 37 H 8.627258 6.511650 6.807046 6.303959 7.043403 38 H 10.116556 8.304748 8.554910 8.274615 8.861841 39 H 8.650906 7.269065 6.959453 7.081228 7.203113 40 H 6.859351 5.126794 4.640966 4.613299 4.772127 41 H 3.896888 3.818955 2.739077 3.875388 3.820021 42 H 5.345480 6.098430 5.430804 6.173394 6.108629 43 H 4.874335 5.044108 4.688132 5.085063 5.398927 44 H 2.738728 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236528 5.759899 10.323073 6.779286 27 C 4.887445 7.253957 6.587898 10.602161 7.421272 28 C 6.137512 8.538921 7.937884 11.949953 8.802696 29 C 6.574839 8.974085 8.561758 12.972710 9.575968 30 C 5.854059 8.178064 7.946995 12.753233 9.093314 31 C 4.505956 6.812641 6.585396 11.492649 7.752480 32 H 6.796833 8.031580 7.134215 9.002422 7.239977 33 H 5.689144 7.595943 7.198524 11.306331 8.075356 34 H 2.495763 4.251781 3.235775 7.130277 3.835118 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026675 2.685353 4.598117 2.150419 41 H 4.926013 7.182855 6.340640 9.870755 6.988758 42 H 7.640073 10.040856 9.639956 13.998113 10.649514 43 H 6.487423 8.717769 8.630201 13.626603 9.850527 44 H 3.344542 5.071123 4.942032 9.817058 6.063131 45 H 2.570082 3.922061 3.504006 8.052621 4.427766 46 H 2.756713 4.791873 4.175183 8.555623 5.069982 47 H 2.695438 4.495017 4.396460 9.427622 5.581918 48 H 3.437629 5.711872 5.399779 10.230783 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039260 9.088210 9.051439 7.958913 6.743588 27 C 8.741852 9.660652 9.427676 8.221720 7.128745 28 C 10.123727 11.046642 10.796261 9.572105 8.499432 29 C 10.855943 11.877906 11.756396 10.590676 9.437933 30 C 10.305147 11.424350 11.464036 10.394467 9.156290 31 C 8.941871 10.082102 10.177191 9.156397 7.889061 32 H 8.037842 8.492126 8.202411 7.416487 6.900956 33 H 9.087112 10.060648 10.124583 9.229571 8.163911 34 H 5.159272 6.045107 5.876339 4.760279 3.578635 35 H 6.797743 8.069430 8.394877 7.546078 6.169954 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134846 8.768146 7.507090 6.515318 42 H 11.935331 12.947746 12.800228 11.615197 10.482602 43 H 11.012031 12.183271 12.308780 11.288464 10.018309 44 H 7.008962 8.169719 8.489843 7.733262 6.498584 45 H 5.362456 6.454200 6.740754 6.028603 4.845925 46 H 6.426893 7.412561 7.281943 6.126538 4.895062 47 H 6.781604 7.935096 8.076597 7.110902 5.798651 48 H 7.826548 8.927469 8.917193 7.806481 6.524533 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469489 6.254182 7.026254 7.080650 33 H 3.040260 3.527256 3.895284 3.877555 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287522 8.327884 9.606344 10.008028 9.165493 37 H 8.326412 9.167688 10.531434 11.147423 10.472942 38 H 10.061828 10.679239 12.065381 12.865162 12.364985 39 H 8.196448 8.277211 9.579725 10.692831 10.636791 40 H 5.934649 6.204079 7.555340 8.545908 8.357371 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348274 3.695840 4.802795 5.519163 5.292186 47 H 4.008167 4.731923 5.658274 5.991892 5.437160 48 H 2.668165 3.178418 3.940008 4.283143 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950612 4.913427 0.000000 35 H 2.795593 7.125433 4.725423 3.519428 0.000000 36 H 7.804264 8.852281 8.521389 5.292203 5.201298 37 H 9.091305 8.502426 9.252805 5.688005 6.804480 38 H 11.009242 9.259715 10.901123 7.068907 8.938570 39 H 9.471147 7.452734 9.514714 5.040326 8.089232 40 H 7.146282 6.508862 7.576498 2.788300 5.628602 41 H 3.371775 5.127279 4.112859 3.184806 4.515875 42 H 3.388295 7.785685 4.639518 6.936893 6.027645 43 H 2.134419 7.874716 3.947432 6.557148 4.532979 44 H 2.797410 5.164552 2.698690 3.628770 2.582696 45 H 4.098317 4.601373 3.800510 2.523085 3.094027 46 H 4.289819 7.314882 6.172593 2.630105 3.062831 47 H 4.443121 8.542945 6.760335 3.901382 2.515376 48 H 3.113501 7.776570 5.645936 3.730006 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869264 10.176437 7.457817 5.543114 42 H 11.070237 12.230520 13.939301 11.678455 9.571285 43 H 9.653204 11.094002 13.090604 11.585135 9.263804 44 H 5.957502 7.007646 8.972105 8.262048 6.071109 45 H 4.828171 5.471301 7.275489 6.600960 4.537729 46 H 5.804945 6.862505 8.439993 6.354682 4.010002 47 H 5.388623 6.970188 8.868772 7.527575 5.132623 48 H 6.710729 8.106135 9.919334 8.072226 5.681515 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524321 6.482470 6.128966 4.755613 4.375891 47 H 4.897002 6.912708 6.021867 4.917779 4.847729 48 H 3.518096 5.185992 4.624888 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117659658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 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 0.000000181 -0.000003265 -0.000001446 2 9 -0.000001013 -0.000001379 -0.000000299 3 9 0.000001246 0.000003258 0.000001034 4 8 0.000000493 0.000000952 0.000000231 5 7 -0.000002280 0.000000905 0.000001012 6 7 -0.000002199 0.000001445 0.000001382 7 7 -0.000003216 0.000002373 0.000002114 8 7 0.000000692 -0.000000886 -0.000000735 9 7 0.000001269 0.000001202 0.000000182 10 6 -0.000002793 0.000002489 0.000001833 11 6 -0.000002652 0.000001306 0.000001351 12 6 -0.000001562 -0.000000297 0.000000373 13 6 -0.000000070 0.000000028 0.000000009 14 6 0.000000644 -0.000001172 -0.000000635 15 6 0.000002055 -0.000000898 -0.000001026 16 6 0.000000297 -0.000001648 -0.000000959 17 6 0.000000037 -0.000002991 -0.000001394 18 6 0.000000350 -0.000001709 -0.000000670 19 6 0.000000851 0.000000860 -0.000000273 20 6 0.000000613 -0.000001074 -0.000000663 21 6 0.000000103 -0.000001738 -0.000000665 22 6 0.000000456 -0.000001211 -0.000000651 23 6 0.000001011 0.000000060 -0.000000145 24 6 0.000001409 0.000000740 0.000000114 25 6 0.000001364 0.000000106 -0.000000328 26 6 0.000000077 0.000000510 0.000000194 27 6 0.000000588 0.000001680 0.000000567 28 6 0.000000690 0.000002103 0.000000747 29 6 0.000000211 0.000001409 0.000000533 30 6 -0.000000383 0.000000225 0.000000220 31 6 -0.000000405 -0.000000229 0.000000065 32 1 -0.000003077 0.000003171 0.000002336 33 1 -0.000002757 0.000000929 0.000001282 34 1 0.000000555 0.000000618 0.000000112 35 1 0.000000179 -0.000001878 -0.000000864 36 1 -0.000000034 -0.000003696 -0.000001600 37 1 -0.000000461 -0.000002606 -0.000001019 38 1 -0.000000140 -0.000001565 -0.000000695 39 1 0.000001902 0.000001692 0.000000119 40 1 0.000001632 0.000000618 -0.000000282 41 1 0.000000997 0.000002273 0.000000682 42 1 0.000000275 0.000001779 0.000000691 43 1 -0.000000772 -0.000000384 0.000000062 44 1 -0.000001980 -0.000000976 0.000000199 45 1 -0.000001615 -0.000000624 0.000000227 46 1 0.000002499 -0.000000170 -0.000000853 47 1 0.000002540 -0.000001731 -0.000001541 48 1 0.000002194 -0.000000603 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000082 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= 1.27D-11 DEPred=-7.17D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00196 0.00297 0.00367 0.00678 Eigenvalues --- 0.00871 0.01003 0.01314 0.01527 0.01650 Eigenvalues --- 0.01752 0.01832 0.01929 0.02095 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02201 0.02206 Eigenvalues --- 0.02210 0.02213 0.02230 0.02234 0.02244 Eigenvalues --- 0.02269 0.02272 0.02291 0.02323 0.02441 Eigenvalues --- 0.02489 0.02807 0.03139 0.03956 0.04570 Eigenvalues --- 0.04920 0.05100 0.05365 0.05478 0.05572 Eigenvalues --- 0.05667 0.06033 0.06648 0.06890 0.07671 Eigenvalues --- 0.07939 0.08439 0.08783 0.09542 0.12737 Eigenvalues --- 0.15196 0.15588 0.15961 0.15981 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16013 Eigenvalues --- 0.16037 0.16086 0.16291 0.17259 0.17648 Eigenvalues --- 0.18915 0.20130 0.21904 0.22056 0.22143 Eigenvalues --- 0.22799 0.22984 0.23381 0.23745 0.24165 Eigenvalues --- 0.24643 0.24745 0.24928 0.24955 0.25019 Eigenvalues --- 0.25199 0.25830 0.25981 0.26778 0.27660 Eigenvalues --- 0.28907 0.29418 0.29836 0.30815 0.31463 Eigenvalues --- 0.33242 0.34054 0.34297 0.34561 0.34628 Eigenvalues --- 0.34722 0.34874 0.35008 0.35442 0.35479 Eigenvalues --- 0.35499 0.35518 0.35552 0.35595 0.35688 Eigenvalues --- 0.35713 0.35827 0.36118 0.36239 0.38041 Eigenvalues --- 0.39057 0.39801 0.40319 0.42401 0.42580 Eigenvalues --- 0.43135 0.43891 0.45840 0.46218 0.46709 Eigenvalues --- 0.46959 0.47157 0.47300 0.47552 0.47754 Eigenvalues --- 0.48084 0.49498 0.50479 0.52205 0.52906 Eigenvalues --- 0.53469 0.53796 0.54207 0.56505 0.60093 Eigenvalues --- 0.65013 0.68311 1.30676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.50181952D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43500 0.56500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 -0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 -0.00000 0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 0.00000 1.92601 A43 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 -0.00000 0.00000 0.00000 2.07975 A54 2.08656 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.072937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944597 6.662039 2 9 0 -2.015806 10.801282 2.890774 3 9 0 2.345740 9.537572 -0.061194 4 8 0 1.107308 8.410628 4.436696 5 7 0 1.135651 11.166838 5.059071 6 7 0 2.180009 10.896482 5.867474 7 7 0 2.709463 12.546094 4.417481 8 7 0 -0.482221 7.355791 6.490058 9 7 0 3.711455 4.228856 12.043211 10 6 0 3.096595 11.747743 5.447574 11 6 0 1.470248 12.146285 4.199437 12 6 0 -0.086472 10.391517 5.136534 13 6 0 -0.045268 9.172132 4.180292 14 6 0 -1.329636 8.305970 4.364293 15 6 0 -1.301529 7.077265 3.445360 16 6 0 -1.462140 7.859049 5.796981 17 6 0 -2.194855 7.254597 8.033994 18 6 0 -0.875715 7.013208 7.768939 19 6 0 2.937654 4.701846 11.323420 20 6 0 0.107756 6.425900 8.697056 21 6 0 -0.142613 6.375351 10.074516 22 6 0 0.779788 5.807984 10.939365 23 6 0 1.975774 5.288809 10.429601 24 6 0 2.242271 5.341781 9.057276 25 6 0 1.310325 5.908227 8.200326 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172720 9.356785 1.962737 28 6 0 1.261831 9.847917 0.669267 29 6 0 0.281019 10.645958 0.102857 30 6 0 -0.835392 10.960054 0.871439 31 6 0 -0.924254 10.467950 2.162706 32 1 0 4.075244 11.798991 5.903071 33 1 0 0.787083 12.529975 3.453948 34 1 0 0.981003 7.981516 5.302113 35 1 0 -2.195643 8.925357 4.117013 36 1 0 -2.751481 7.049396 8.936278 37 1 0 -1.056475 6.797132 10.478922 38 1 0 0.584941 5.771941 12.005127 39 1 0 3.171365 4.938469 8.670651 40 1 0 1.505960 5.946953 7.135026 41 1 0 1.964460 8.741303 2.369789 42 1 0 0.393641 11.009105 -0.911517 43 1 0 -1.635852 11.580349 0.485822 44 1 0 -0.933746 11.037846 4.901436 45 1 0 -0.172722 10.050781 6.169872 46 1 0 -0.412642 6.478405 3.654123 47 1 0 -2.188536 6.461730 3.609464 48 1 0 -1.281093 7.383865 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454566 3.842762 5.507807 2.825748 0.000000 6 N 5.983040 5.145354 6.084670 3.062235 1.348069 7 N 7.641339 5.263399 5.407590 4.435015 2.188806 8 N 2.555611 5.213265 7.461664 2.802780 4.380561 9 N 9.344182 12.639834 13.287749 9.062443 10.175882 10 C 7.256654 5.793933 5.982906 4.014408 2.081751 11 C 6.585846 3.959066 5.071967 3.760738 1.345452 12 C 4.073046 2.988925 5.801833 2.416362 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722927 3.832239 5.625976 2.926278 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270187 17 C 1.717148 6.250099 9.558297 5.018092 5.937008 18 C 2.539682 6.280589 8.835223 4.121772 5.351787 19 C 8.189205 11.526031 12.383216 8.033194 9.180709 20 C 3.984725 7.574060 9.560231 4.805093 6.063662 21 C 4.697107 8.643140 10.905235 6.122881 7.053155 22 C 6.072069 9.875636 11.720680 7.011828 7.963781 23 C 6.755771 10.156474 11.324559 6.812848 8.006224 24 C 6.293484 9.271629 10.038021 5.661777 7.151331 25 C 4.977498 7.949621 9.082783 4.524173 6.127886 26 C 5.240023 2.369646 3.620210 2.355026 2.963590 27 C 6.417391 3.621397 2.346265 2.649522 3.586775 28 C 7.575366 4.072701 1.343409 4.035244 4.585395 29 C 7.800300 3.615524 2.349150 4.945869 5.056261 30 C 6.866678 2.344419 3.607334 4.794238 4.632930 31 C 5.546918 1.353764 4.062536 3.678430 3.622235 32 H 8.060459 6.868060 6.608907 4.737078 3.123005 33 H 6.736586 3.340917 4.872382 4.247041 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198322 35 H 2.833386 2.248354 6.201321 3.358069 4.124225 36 H 2.453231 7.153040 10.636127 6.081895 6.862642 37 H 4.418210 8.633280 11.409607 6.617690 7.298941 38 H 6.771838 10.729845 12.762307 8.032228 8.812258 39 H 7.120623 9.730688 9.903460 5.851717 7.481994 40 H 4.918029 7.347178 8.085998 3.675542 5.629736 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832770 4.506222 2.588272 5.988721 6.018586 43 H 7.288758 2.556385 4.508353 5.760336 5.363472 44 H 4.097107 2.295556 6.134619 3.359190 2.079397 45 H 3.530521 3.835713 6.740343 2.707855 2.047267 46 H 4.207402 4.673339 5.547140 2.579953 5.133469 47 H 3.480962 4.402052 6.595013 3.917283 5.940508 48 H 4.618739 3.530182 4.882205 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473429 6.435967 0.000000 9 N 9.216414 11.328380 7.629034 0.000000 10 C 1.319505 1.359532 5.760550 10.020686 0.000000 11 C 2.201843 1.320244 5.657553 11.368090 2.088464 12 C 2.434378 3.602291 3.347278 10.005240 3.473905 13 C 3.282046 4.362159 2.970696 10.018704 4.255711 14 C 4.613882 5.856262 2.477868 10.049937 5.710588 15 C 5.707378 6.851363 3.165285 10.352125 6.720545 16 C 4.743017 6.424460 1.301486 8.885932 6.002174 17 C 6.090695 8.070406 2.308050 7.753285 7.407926 18 C 5.294604 7.395850 1.381209 6.860331 6.601803 19 C 8.289445 10.453531 6.488479 1.157837 9.175811 20 C 5.682153 7.908250 2.466498 5.386131 6.914789 21 C 6.598060 8.843894 3.731613 4.830843 7.795105 22 C 7.319666 9.573962 4.876957 3.508104 8.414755 23 C 7.231923 9.452623 5.082731 2.596118 8.233751 24 C 6.405733 8.581847 4.250847 3.508976 7.402443 25 C 5.575055 7.767161 2.869439 4.832544 6.698385 26 C 3.972936 4.258240 4.435561 11.375901 4.570067 27 C 4.316511 4.308021 5.219141 11.591238 4.643497 28 C 5.381811 4.839928 6.567648 12.920569 5.459662 29 C 6.074516 5.303192 7.225238 13.982816 6.140635 30 C 5.835842 5.258892 6.684633 13.812724 6.084570 31 C 4.852360 4.754640 5.348542 12.571415 5.347472 32 H 2.099454 2.151859 6.391953 9.754005 1.080675 33 H 3.230116 2.150396 6.131988 12.297804 3.149647 34 H 3.202229 4.960395 1.985893 8.184145 4.322193 35 H 5.108402 6.104104 3.321249 10.944201 6.143617 36 H 6.966866 8.969679 3.350734 7.705713 8.273181 37 H 6.967421 9.163729 4.068526 5.637038 8.189689 38 H 8.153278 10.391108 5.836386 3.486782 9.220636 39 H 6.658717 8.728045 4.893580 3.488468 7.533926 40 H 5.153530 7.237551 2.520650 5.648570 6.247142 41 H 4.114008 4.384576 4.988237 10.816158 4.448952 42 H 7.011313 6.010290 8.300430 14.993487 6.949071 43 H 6.632545 5.939055 7.431595 14.704128 6.858794 44 H 3.263232 3.972657 4.035483 10.906200 4.128664 45 H 2.518332 4.195766 2.731534 9.136616 3.753642 46 H 5.580338 6.866376 2.969373 9.614855 6.580056 47 H 6.621920 7.852566 3.465354 10.532033 7.697610 48 H 6.029984 6.830432 4.170218 11.310426 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215637 4.762438 4.811308 3.914166 4.678145 18 C 6.677826 4.354931 4.269541 3.669999 4.344969 19 C 10.407885 8.932819 8.938991 8.923504 9.256194 20 C 7.403226 5.333025 5.288323 4.936962 5.476374 21 C 8.391754 6.365249 6.524824 6.143530 6.766202 22 C 9.277792 7.445269 7.594951 7.343104 7.880551 23 C 9.278764 7.635904 7.630115 7.537702 7.919527 24 C 8.396183 6.804050 6.609795 6.600684 6.860323 25 C 7.412560 5.606938 5.352698 5.237720 5.549607 26 C 3.204914 2.506327 1.524001 2.531156 3.007155 27 C 3.587849 3.567804 2.536758 3.624012 3.676451 28 C 4.217586 4.697861 3.806900 4.769330 4.685511 29 C 4.521860 5.053484 4.347885 5.121483 5.139295 30 C 4.218850 4.367512 3.843107 4.414574 4.681709 31 C 3.563527 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181407 6.616779 7.566025 33 H 1.081521 2.857831 3.534897 4.811595 5.839043 34 H 4.335960 2.641027 1.931134 2.514723 3.078174 35 H 4.880566 2.763629 2.165413 1.093049 2.160093 36 H 8.138730 5.719274 5.869327 4.950119 5.679201 37 H 8.627265 6.511652 6.807048 6.303959 7.043403 38 H 10.116562 8.304748 8.554911 8.274615 8.861843 39 H 8.650905 7.269059 6.959451 7.081228 7.203118 40 H 6.859349 5.126789 4.640964 4.613299 4.772132 41 H 3.896891 3.818954 2.739077 3.875388 3.820022 42 H 5.345476 6.098430 5.430804 6.173393 6.108628 43 H 4.874329 5.044108 4.688132 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997292 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455081 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722535 1.400321 26 C 3.861078 6.236530 5.759900 10.323073 6.779286 27 C 4.887446 7.253959 6.587900 10.602162 7.421273 28 C 6.137512 8.538922 7.937885 11.949954 8.802697 29 C 6.574839 8.974086 8.561759 12.972711 9.575968 30 C 5.854059 8.178065 7.946995 12.753233 9.093314 31 C 4.505956 6.812642 6.585396 11.492649 7.752480 32 H 6.796839 8.031594 7.134226 9.002432 7.239988 33 H 5.689144 7.595946 7.198525 11.306333 8.075358 34 H 2.495765 4.251784 3.235777 7.130278 3.835120 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936190 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405708 40 H 3.775725 4.026675 2.685354 4.598117 2.150420 41 H 4.926014 7.182856 6.340641 9.870757 6.988759 42 H 7.640073 10.040857 9.639957 13.998114 10.649515 43 H 6.487423 8.717770 8.630201 13.626603 9.850527 44 H 3.344540 5.071123 4.942029 9.817052 6.063127 45 H 2.570085 3.922068 3.504007 8.052615 4.427763 46 H 2.756713 4.791871 4.175184 8.555627 5.069985 47 H 2.695438 4.495013 4.396460 9.427626 5.581920 48 H 3.437629 5.711870 5.399780 10.230787 6.521899 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088211 9.051439 7.958913 6.743587 27 C 8.741854 9.660654 9.427678 8.221720 7.128745 28 C 10.123729 11.046644 10.796263 9.572106 8.499433 29 C 10.855945 11.877907 11.756397 10.590676 9.437933 30 C 10.305148 11.424350 11.464036 10.394466 9.156290 31 C 8.941872 10.082103 10.177191 9.156396 7.889061 32 H 8.037857 8.492141 8.202422 7.416493 6.900961 33 H 9.087115 10.060651 10.124584 9.229572 8.163911 34 H 5.159274 6.045109 5.876340 4.760278 3.578634 35 H 6.797743 8.069430 8.394877 7.546078 6.169954 36 H 2.925084 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134848 8.768148 7.507091 6.515319 42 H 11.935332 12.947748 12.800229 11.615198 10.482602 43 H 11.012031 12.183271 12.308779 11.288463 10.018308 44 H 7.008959 8.169715 8.489837 7.733256 6.498579 45 H 5.362456 6.454198 6.740749 6.028596 4.845918 46 H 6.426895 7.412564 7.281948 6.126544 4.895067 47 H 6.781605 7.935098 8.076601 7.110907 5.798656 48 H 7.826550 8.927471 8.917196 7.806486 6.524537 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469484 6.254173 7.026245 7.080642 33 H 3.040260 3.527259 3.895287 3.877555 3.430223 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064975 36 H 7.287524 8.327885 9.606345 10.008029 9.165494 37 H 8.326413 9.167690 10.531437 11.147425 10.472943 38 H 10.061829 10.679241 12.065383 12.865164 12.364986 39 H 8.196447 8.277211 9.579726 10.692831 10.636790 40 H 5.934648 6.204078 7.555340 8.545908 8.357371 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348274 3.695840 4.802795 5.519163 5.292186 47 H 4.008167 4.731924 5.658273 5.991891 5.437160 48 H 2.668165 3.178418 3.940008 4.283143 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950615 4.913430 0.000000 35 H 2.795592 7.125433 4.725418 3.519429 0.000000 36 H 7.804265 8.852298 8.521393 5.292206 5.201298 37 H 9.091306 8.502444 9.252808 5.688008 6.804479 38 H 11.009243 9.259732 10.901126 7.068910 8.938569 39 H 9.471146 7.452736 9.514713 5.040325 8.089232 40 H 7.146281 6.508863 7.576497 2.788297 5.628602 41 H 3.371775 5.127275 4.112864 3.184806 4.515875 42 H 3.388295 7.785675 4.639518 6.936893 6.027645 43 H 2.134419 7.874707 3.947426 6.557148 4.532979 44 H 2.797412 5.164552 2.698689 3.628768 2.582694 45 H 4.098318 4.601373 3.800510 2.523082 3.094030 46 H 4.289818 7.314884 6.172594 2.630107 3.062831 47 H 4.443120 8.542947 6.760333 3.901384 2.515376 48 H 3.113500 7.776569 5.645934 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869267 10.176440 7.457817 5.543113 42 H 11.070237 12.230521 13.939303 11.678455 9.571285 43 H 9.653205 11.094003 13.090604 11.585134 9.263804 44 H 5.957504 7.007644 8.972101 8.262041 6.071103 45 H 4.828179 5.471304 7.275488 6.600951 4.537720 46 H 5.804943 6.862506 8.439996 6.354688 4.010008 47 H 5.388618 6.970187 8.868773 7.527581 5.132630 48 H 6.710726 8.106135 9.919336 8.072231 5.681520 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524322 6.482469 6.128965 4.755612 4.375892 47 H 4.897003 6.912708 6.021866 4.917777 4.847730 48 H 3.518097 5.185991 4.624887 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116611247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2210 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000012 -0.000003232 -0.000001441 2 9 -0.000001022 -0.000001378 -0.000000287 3 9 0.000001244 0.000003277 0.000001062 4 8 0.000000494 0.000000947 0.000000294 5 7 -0.000002185 0.000000806 0.000001001 6 7 -0.000002258 0.000001567 0.000001412 7 7 -0.000003152 0.000002332 0.000001969 8 7 0.000000639 -0.000001062 -0.000000588 9 7 0.000001228 0.000001212 0.000000121 10 6 -0.000002839 0.000002438 0.000001973 11 6 -0.000002737 0.000001361 0.000001417 12 6 -0.000001481 -0.000000301 0.000000322 13 6 -0.000000091 0.000000021 0.000000048 14 6 0.000000635 -0.000001165 -0.000000719 15 6 0.000002060 -0.000000897 -0.000001020 16 6 0.000000457 -0.000001688 -0.000000835 17 6 0.000000163 -0.000002900 -0.000001317 18 6 0.000000475 -0.000001702 -0.000000926 19 6 0.000001264 0.000000610 0.000000141 20 6 0.000000590 -0.000001078 -0.000000655 21 6 0.000000096 -0.000001648 -0.000000834 22 6 0.000000156 -0.000001033 -0.000000528 23 6 0.000000887 0.000000130 -0.000000278 24 6 0.000001411 0.000000728 -0.000000268 25 6 0.000001194 0.000000138 -0.000000339 26 6 0.000000038 0.000000486 0.000000194 27 6 0.000000633 0.000001687 0.000000546 28 6 0.000000684 0.000002117 0.000000712 29 6 0.000000201 0.000001403 0.000000554 30 6 -0.000000367 0.000000200 0.000000202 31 6 -0.000000441 -0.000000222 0.000000034 32 1 -0.000003058 0.000003189 0.000002350 33 1 -0.000002750 0.000000941 0.000001253 34 1 0.000000531 0.000000624 0.000000086 35 1 0.000000159 -0.000001869 -0.000000886 36 1 -0.000000041 -0.000003657 -0.000001590 37 1 -0.000000409 -0.000002591 -0.000001006 38 1 -0.000000098 -0.000001558 -0.000000619 39 1 0.000001947 0.000001625 0.000000136 40 1 0.000001625 0.000000582 -0.000000221 41 1 0.000001007 0.000002280 0.000000694 42 1 0.000000277 0.000001775 0.000000698 43 1 -0.000000774 -0.000000397 0.000000066 44 1 -0.000002015 -0.000000957 0.000000168 45 1 -0.000001639 -0.000000644 0.000000217 46 1 0.000002511 -0.000000170 -0.000000841 47 1 0.000002539 -0.000001728 -0.000001534 48 1 0.000002199 -0.000000597 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001380 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 0.000000031 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= 3.82D-11 DEPred=-7.07D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00227 0.00294 0.00380 0.00685 Eigenvalues --- 0.00862 0.01015 0.01318 0.01389 0.01641 Eigenvalues --- 0.01725 0.01819 0.01926 0.02099 0.02104 Eigenvalues --- 0.02151 0.02161 0.02193 0.02197 0.02200 Eigenvalues --- 0.02210 0.02215 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02289 0.02311 0.02431 Eigenvalues --- 0.02490 0.02795 0.03136 0.03792 0.04560 Eigenvalues --- 0.04857 0.05148 0.05318 0.05393 0.05557 Eigenvalues --- 0.05663 0.05988 0.06647 0.06892 0.07312 Eigenvalues --- 0.07873 0.08482 0.08671 0.09466 0.12604 Eigenvalues --- 0.14812 0.15593 0.15870 0.15965 0.15988 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16015 0.16090 0.16214 0.17177 0.17742 Eigenvalues --- 0.18895 0.19158 0.21845 0.21996 0.22124 Eigenvalues --- 0.22736 0.22974 0.23397 0.23688 0.23977 Eigenvalues --- 0.24619 0.24755 0.24910 0.24949 0.25020 Eigenvalues --- 0.25183 0.25667 0.25911 0.26380 0.27760 Eigenvalues --- 0.28903 0.29533 0.29736 0.30722 0.31438 Eigenvalues --- 0.33151 0.34109 0.34339 0.34524 0.34631 Eigenvalues --- 0.34671 0.34848 0.34961 0.35417 0.35489 Eigenvalues --- 0.35493 0.35524 0.35545 0.35577 0.35659 Eigenvalues --- 0.35714 0.35816 0.36107 0.36266 0.37717 Eigenvalues --- 0.38944 0.39807 0.40193 0.42426 0.42569 Eigenvalues --- 0.43211 0.43958 0.45796 0.45845 0.46319 Eigenvalues --- 0.46744 0.46953 0.47200 0.47484 0.47728 Eigenvalues --- 0.48047 0.49139 0.50432 0.52102 0.52390 Eigenvalues --- 0.53546 0.53891 0.54156 0.56456 0.60036 Eigenvalues --- 0.65010 0.68095 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.38846618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84370 0.15630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.438374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.944610 6.662044 2 9 0 -2.015809 10.801279 2.890769 3 9 0 2.345741 9.537568 -0.061193 4 8 0 1.107306 8.410632 4.436698 5 7 0 1.135649 11.166839 5.059072 6 7 0 2.179999 10.896487 5.867487 7 7 0 2.709472 12.546084 4.417484 8 7 0 -0.482222 7.355792 6.490058 9 7 0 3.711459 4.228850 12.043203 10 6 0 3.096592 11.747741 5.447588 11 6 0 1.470258 12.146277 4.199433 12 6 0 -0.086477 10.391522 5.136531 13 6 0 -0.045270 9.172134 4.180292 14 6 0 -1.329637 8.305972 4.364293 15 6 0 -1.301530 7.077265 3.445363 16 6 0 -1.462141 7.859054 5.796983 17 6 0 -2.194852 7.254610 8.033999 18 6 0 -0.875714 7.013213 7.768941 19 6 0 2.937656 4.701841 11.323414 20 6 0 0.107757 6.425902 8.697056 21 6 0 -0.142616 6.375340 10.074515 22 6 0 0.779785 5.807971 10.939362 23 6 0 1.975776 5.288807 10.429597 24 6 0 2.242277 5.341792 9.057273 25 6 0 1.310330 5.908240 8.200325 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172719 9.356784 1.962737 28 6 0 1.261830 9.847914 0.669267 29 6 0 0.281018 10.645952 0.102854 30 6 0 -0.835394 10.960048 0.871434 31 6 0 -0.924257 10.467947 2.162702 32 1 0 4.075237 11.798990 5.903093 33 1 0 0.787100 12.529964 3.453934 34 1 0 0.981001 7.981521 5.302115 35 1 0 -2.195645 8.925357 4.117013 36 1 0 -2.751477 7.049414 8.936285 37 1 0 -1.056482 6.797111 10.478922 38 1 0 0.584935 5.771917 12.005122 39 1 0 3.171374 4.938488 8.670647 40 1 0 1.505969 5.946975 7.135026 41 1 0 1.964460 8.741304 2.369791 42 1 0 0.393640 11.009097 -0.911521 43 1 0 -1.635855 11.580342 0.485816 44 1 0 -0.933748 11.037852 4.901427 45 1 0 -0.172731 10.050788 6.169869 46 1 0 -0.412642 6.478406 3.654127 47 1 0 -2.188536 6.461729 3.609468 48 1 0 -1.281093 7.383864 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824985 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454558 3.842768 5.507810 2.825744 0.000000 6 N 5.983024 5.145359 6.084684 3.062237 1.348069 7 N 7.641331 5.263411 5.407589 4.435005 2.188806 8 N 2.555611 5.213266 7.461662 2.802779 4.380560 9 N 9.344183 12.639837 13.287742 9.062441 10.175882 10 C 7.256641 5.793941 5.982918 4.014405 2.081751 11 C 6.585842 3.959076 5.071959 3.760728 1.345452 12 C 4.073040 2.988925 5.801832 2.416362 1.449382 13 C 4.022408 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978030 5.883041 2.440265 3.839912 15 C 3.722931 3.832237 5.625976 2.926278 5.026780 16 C 1.734530 4.172447 7.185791 2.959167 4.270184 17 C 1.717148 6.250099 9.558296 5.018089 5.937000 18 C 2.539683 6.280590 8.835221 4.121770 5.351783 19 C 8.189206 11.526034 12.383211 8.033192 9.180709 20 C 3.984725 7.574062 9.560228 4.805091 6.063660 21 C 4.697107 8.643147 10.905236 6.122883 7.053162 22 C 6.072069 9.875643 11.720680 7.011829 7.963788 23 C 6.755771 10.156477 11.324554 6.812846 8.006223 24 C 6.293485 9.271627 10.038011 5.661771 7.151323 25 C 4.977499 7.949618 9.082774 4.524166 6.127875 26 C 5.240022 2.369646 3.620210 2.355026 2.963593 27 C 6.417390 3.621397 2.346265 2.649522 3.586776 28 C 7.575366 4.072701 1.343409 4.035244 4.585398 29 C 7.800299 3.615524 2.349150 4.945869 5.056266 30 C 6.866678 2.344419 3.607334 4.794238 4.632935 31 C 5.546916 1.353764 4.062536 3.678430 3.622240 32 H 8.060443 6.868069 6.608925 4.737076 3.123005 33 H 6.736587 3.340929 4.872362 4.247028 2.134493 34 H 4.172154 4.769328 5.748815 0.974185 3.198318 35 H 2.833385 2.248354 6.201322 3.358069 4.124226 36 H 2.453231 7.153039 10.636125 6.081892 6.862632 37 H 4.418210 8.633292 11.409612 6.617695 7.298954 38 H 6.771838 10.729855 12.762309 8.032231 8.812269 39 H 7.120624 9.730683 9.903446 5.851708 7.481979 40 H 4.918030 7.347170 8.085985 3.675529 5.629716 41 H 6.583253 4.511924 2.586328 2.261894 3.715156 42 H 8.832769 4.506222 2.588272 5.988721 6.018591 43 H 7.288758 2.556385 4.508353 5.760336 5.363478 44 H 4.097106 2.295555 6.134615 3.359190 2.079397 45 H 3.530510 3.835710 6.740344 2.707857 2.047267 46 H 4.207406 4.673338 5.547139 2.579953 5.133467 47 H 3.480968 4.402051 6.595014 3.917284 5.940507 48 H 4.618743 3.530180 4.882205 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473425 6.435962 0.000000 9 N 9.216410 11.328370 7.629034 0.000000 10 C 1.319505 1.359532 5.760544 10.020675 0.000000 11 C 2.201843 1.320244 5.657551 11.368085 2.088464 12 C 2.434378 3.602291 3.347283 10.005246 3.473904 13 C 3.282048 4.362156 2.970697 10.018705 4.255712 14 C 4.613882 5.856261 2.477867 10.049937 5.710587 15 C 5.707379 6.851360 3.165282 10.352120 6.720545 16 C 4.743011 6.424456 1.301486 8.885932 6.002167 17 C 6.090678 8.070396 2.308050 7.753287 7.407910 18 C 5.294593 7.395843 1.381209 6.860332 6.601791 19 C 8.289440 10.453520 6.488479 1.157837 9.175800 20 C 5.682145 7.908242 2.466498 5.386131 6.914777 21 C 6.598060 8.843896 3.731615 4.830843 7.795102 22 C 7.319666 9.573963 4.876958 3.508104 8.414752 23 C 7.231917 9.452613 5.082731 2.596118 8.233740 24 C 6.405720 8.581826 4.250846 3.508976 7.402423 25 C 5.575040 7.767140 2.869437 4.832544 6.698363 26 C 3.972944 4.258242 4.435561 11.375900 4.570074 27 C 4.316523 4.308019 5.219141 11.591234 4.643506 28 C 5.381824 4.839930 6.567648 12.920565 5.459674 29 C 6.074528 5.303200 7.225238 13.982813 6.140650 30 C 5.835853 5.258903 6.684633 13.812723 6.084583 31 C 4.852369 4.754649 5.348542 12.571416 5.347483 32 H 2.099454 2.151859 6.391945 9.753989 1.080675 33 H 3.230116 2.150396 6.131988 12.297801 3.149647 34 H 3.202228 4.960386 1.985891 8.184144 4.322187 35 H 5.108402 6.104107 3.321249 10.944202 6.143619 36 H 6.966846 8.969666 3.350734 7.705716 8.273161 37 H 6.967425 9.163740 4.068530 5.637038 8.189694 38 H 8.153282 10.391115 5.836388 3.486783 9.220638 39 H 6.658700 8.728017 4.893577 3.488468 7.533899 40 H 5.153507 7.237520 2.520645 5.648570 6.247113 41 H 4.114019 4.384569 4.988236 10.816153 4.448957 42 H 7.011327 6.010299 8.300430 14.993483 6.949086 43 H 6.632555 5.939069 7.431595 14.704129 6.858808 44 H 3.263230 3.972659 4.035491 10.906210 4.128664 45 H 2.518329 4.195766 2.731540 9.136627 3.753640 46 H 5.580339 6.866370 2.969369 9.614849 6.580054 47 H 6.621920 7.852564 3.465350 10.532026 7.697609 48 H 6.029989 6.830432 4.170215 11.310420 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338071 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826346 3.914167 2.550840 1.534582 0.000000 16 C 5.434281 2.956695 2.519006 1.506616 2.483366 17 C 7.215632 4.762435 4.811306 3.914166 4.678147 18 C 6.677823 4.354933 4.269541 3.669999 4.344968 19 C 10.407881 8.932825 8.938992 8.923503 9.256189 20 C 7.403223 5.333029 5.288323 4.936962 5.476371 21 C 8.391762 6.365261 6.524829 6.143532 6.766198 22 C 9.277797 7.445280 7.594955 7.343106 7.880546 23 C 9.278760 7.635910 7.630116 7.537702 7.919523 24 C 8.396169 6.804049 6.609792 6.600681 6.860319 25 C 7.412545 5.606935 5.352694 5.237718 5.549604 26 C 3.204913 2.506327 1.524001 2.531156 3.007154 27 C 3.587842 3.567804 2.536758 3.624012 3.676451 28 C 4.217581 4.697860 3.806900 4.769331 4.685511 29 C 4.521862 5.053484 4.347885 5.121483 5.139294 30 C 4.218856 4.367511 3.843107 4.414574 4.681708 31 C 3.563533 3.090530 2.553902 3.112149 3.644760 32 H 3.131930 4.459646 5.181409 6.616778 7.566025 33 H 1.081521 2.857832 3.534891 4.811594 5.839038 34 H 4.335951 2.641028 1.931134 2.514722 3.078174 35 H 4.880570 2.763629 2.165413 1.093049 2.160093 36 H 8.138724 5.719269 5.869324 4.950119 5.679204 37 H 8.627281 6.511669 6.807057 6.303963 7.043400 38 H 10.116573 8.304763 8.554918 8.274617 8.861838 39 H 8.650883 7.269054 6.959444 7.081224 7.203113 40 H 6.859324 5.126779 4.640954 4.613295 4.772130 41 H 3.896880 3.818954 2.739077 3.875388 3.820022 42 H 5.345478 6.098430 5.430804 6.173393 6.108628 43 H 4.874338 5.044108 4.688132 5.085063 5.398925 44 H 2.738730 1.091277 2.188683 2.812190 4.235757 45 H 3.312568 1.091479 2.178692 2.764583 4.187954 46 H 5.997286 4.197187 2.769113 2.164535 1.091942 47 H 6.785935 4.711035 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024648 2.501997 3.721347 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939036 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487136 3.722536 1.400321 26 C 3.861077 6.236528 5.759899 10.323072 6.779286 27 C 4.887445 7.253957 6.587898 10.602159 7.421271 28 C 6.137512 8.538920 7.937884 11.949950 8.802695 29 C 6.574839 8.974085 8.561759 12.972708 9.575967 30 C 5.854059 8.178064 7.946995 12.753233 9.093314 31 C 4.505956 6.812641 6.585397 11.492649 7.752480 32 H 6.796831 8.031574 7.134211 9.002416 7.239972 33 H 5.689144 7.595946 7.198525 11.306330 8.075357 34 H 2.495763 4.251780 3.235775 7.130276 3.835117 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209636 6.601191 2.936191 37 H 4.817970 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775722 4.026678 2.685354 4.598117 2.150420 41 H 4.926013 7.182854 6.340639 9.870752 6.988756 42 H 7.640073 10.040856 9.639956 13.998111 10.649514 43 H 6.487423 8.717770 8.630202 13.626603 9.850528 44 H 3.344545 5.071126 4.942036 9.817063 6.063135 45 H 2.570082 3.922062 3.504009 8.052625 4.427770 46 H 2.756713 4.791873 4.175182 8.555621 5.069981 47 H 2.695438 4.495017 4.396459 9.427620 5.581917 48 H 3.437629 5.711872 5.399779 10.230781 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088215 9.051438 7.958907 6.743582 27 C 8.741856 9.660656 9.427675 8.221713 7.128738 28 C 10.123731 11.046645 10.796259 9.572098 8.499425 29 C 10.855948 11.877910 11.756395 10.590670 9.437926 30 C 10.305153 11.424355 11.464036 10.394461 9.156285 31 C 8.941877 10.082108 10.177192 9.156392 7.889056 32 H 8.037849 8.492133 8.202405 7.416468 6.900936 33 H 9.087126 10.060660 10.124583 9.229559 8.163898 34 H 5.159276 6.045110 5.876338 4.760273 3.578628 35 H 6.797746 8.069432 8.394878 7.546076 6.169951 36 H 2.925081 4.245387 5.260859 5.279033 4.282778 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330686 9.134848 8.768143 7.507083 6.515311 42 H 11.935336 12.947750 12.800227 11.615191 10.482595 43 H 11.012037 12.183276 12.308780 11.288459 10.018304 44 H 7.008976 8.169731 8.489847 7.733259 6.498580 45 H 5.362470 6.454212 6.740759 6.028600 4.845919 46 H 6.426890 7.412558 7.281942 6.126539 4.895063 47 H 6.781599 7.935092 8.076596 7.110903 5.798654 48 H 7.826547 8.927467 8.917191 7.806481 6.524533 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538769 5.469496 6.254190 7.026263 7.080658 33 H 3.040252 3.527242 3.895270 3.877546 3.430223 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064976 36 H 7.287522 8.327883 9.606343 10.008028 9.165493 37 H 8.326422 9.167697 10.531443 11.147433 10.472953 38 H 10.061835 10.679245 12.065387 12.865170 12.364993 39 H 8.196438 8.277199 9.579714 10.692820 10.636781 40 H 5.934637 6.204066 7.555327 8.545896 8.357360 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914031 4.965436 4.031944 45 H 3.457134 4.471223 5.688212 6.113001 5.416576 46 H 3.348273 3.695840 4.802794 5.519162 5.292185 47 H 4.008167 4.731924 5.658274 5.991891 5.437159 48 H 2.668164 3.178418 3.940008 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384132 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950610 4.913420 0.000000 35 H 2.795593 7.125434 4.725424 3.519428 0.000000 36 H 7.804263 8.852274 8.521392 5.292202 5.201298 37 H 9.091316 8.502443 9.252829 5.688013 6.804485 38 H 11.009251 9.259729 10.901142 7.068913 8.938573 39 H 9.471138 7.452705 9.514692 5.040317 8.089228 40 H 7.146271 6.508830 7.576473 2.788285 5.628598 41 H 3.371775 5.127285 4.112844 3.184806 4.515876 42 H 3.388295 7.785695 4.639509 6.936893 6.027646 43 H 2.134419 7.874723 3.947432 6.557148 4.532979 44 H 2.797409 5.164552 2.698694 3.628770 2.582698 45 H 4.098317 4.601371 3.800512 2.523086 3.094026 46 H 4.289817 7.314883 6.172585 2.630107 3.062831 47 H 4.443120 8.542946 6.760331 3.901383 2.515376 48 H 3.113499 7.776573 5.645929 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305730 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752447 4.297734 4.959515 2.479668 0.000000 41 H 8.259625 8.869272 10.176442 7.457805 5.543100 42 H 11.070236 12.230530 13.939308 11.678444 9.571273 43 H 9.653205 11.094014 13.090613 11.585126 9.263794 44 H 5.957504 7.007667 8.972121 8.262039 6.071096 45 H 4.828171 5.471322 7.275506 6.600951 4.537714 46 H 5.804946 6.862501 8.439989 6.354683 4.010006 47 H 5.388623 6.970181 8.868765 7.527579 5.132631 48 H 6.710729 8.106134 9.919332 8.072225 5.681516 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503874 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524321 6.482468 6.128964 4.755614 4.375892 47 H 4.897003 6.912708 6.021865 4.917780 4.847728 48 H 3.518097 5.185990 4.624886 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118660022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000016 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000023 -0.000003213 -0.000001461 2 9 -0.000001015 -0.000001364 -0.000000293 3 9 0.000001244 0.000003270 0.000001045 4 8 0.000000521 0.000000968 0.000000233 5 7 -0.000002222 0.000000880 0.000001071 6 7 -0.000002196 0.000001474 0.000001257 7 7 -0.000003189 0.000002450 0.000002107 8 7 0.000000564 -0.000000985 -0.000000437 9 7 0.000001187 0.000001220 0.000000112 10 6 -0.000002800 0.000002399 0.000001926 11 6 -0.000002785 0.000001241 0.000001426 12 6 -0.000001482 -0.000000342 0.000000310 13 6 -0.000000131 0.000000027 0.000000094 14 6 0.000000752 -0.000001124 -0.000000724 15 6 0.000002037 -0.000000897 -0.000000993 16 6 0.000000514 -0.000001780 -0.000000794 17 6 0.000000146 -0.000003022 -0.000001297 18 6 0.000000535 -0.000001621 -0.000001085 19 6 0.000001159 0.000000704 0.000000009 20 6 0.000000574 -0.000001071 -0.000000614 21 6 0.000000136 -0.000001648 -0.000000851 22 6 0.000000347 -0.000001106 -0.000000600 23 6 0.000000893 0.000000114 -0.000000222 24 6 0.000001345 0.000000734 -0.000000126 25 6 0.000001226 0.000000088 -0.000000303 26 6 0.000000049 0.000000476 0.000000202 27 6 0.000000725 0.000001638 0.000000498 28 6 0.000000592 0.000002153 0.000000739 29 6 0.000000263 0.000001400 0.000000529 30 6 -0.000000318 0.000000187 0.000000215 31 6 -0.000000530 -0.000000144 -0.000000022 32 1 -0.000003039 0.000003190 0.000002332 33 1 -0.000002752 0.000000973 0.000001257 34 1 0.000000508 0.000000597 0.000000104 35 1 0.000000138 -0.000001834 -0.000000885 36 1 -0.000000050 -0.000003687 -0.000001582 37 1 -0.000000434 -0.000002557 -0.000000998 38 1 -0.000000095 -0.000001541 -0.000000638 39 1 0.000001918 0.000001623 0.000000141 40 1 0.000001617 0.000000572 -0.000000238 41 1 0.000000993 0.000002281 0.000000699 42 1 0.000000270 0.000001768 0.000000721 43 1 -0.000000776 -0.000000398 0.000000075 44 1 -0.000002046 -0.000000964 0.000000156 45 1 -0.000001616 -0.000000626 0.000000244 46 1 0.000002518 -0.000000157 -0.000000840 47 1 0.000002526 -0.000001742 -0.000001536 48 1 0.000002203 -0.000000606 -0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001381 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 0.000000041 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= -4.59D-11 DEPred=-2.44D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00269 0.00303 0.00368 0.00669 Eigenvalues --- 0.00820 0.00999 0.01319 0.01442 0.01652 Eigenvalues --- 0.01741 0.01821 0.01928 0.02098 0.02103 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02205 Eigenvalues --- 0.02211 0.02214 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02284 0.02311 0.02434 Eigenvalues --- 0.02490 0.02813 0.03148 0.03873 0.04551 Eigenvalues --- 0.04911 0.05119 0.05284 0.05471 0.05566 Eigenvalues --- 0.05666 0.05992 0.06627 0.06879 0.07410 Eigenvalues --- 0.07891 0.08425 0.08705 0.09499 0.12705 Eigenvalues --- 0.14998 0.15527 0.15942 0.15971 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16028 0.16088 0.16278 0.17235 0.17672 Eigenvalues --- 0.18922 0.19851 0.21845 0.22038 0.22051 Eigenvalues --- 0.22852 0.22947 0.23386 0.23709 0.24107 Eigenvalues --- 0.24622 0.24770 0.24903 0.24946 0.25015 Eigenvalues --- 0.25195 0.25690 0.25901 0.26467 0.27621 Eigenvalues --- 0.28938 0.29433 0.29811 0.30656 0.31445 Eigenvalues --- 0.33227 0.33884 0.34311 0.34554 0.34626 Eigenvalues --- 0.34720 0.34867 0.34993 0.35440 0.35487 Eigenvalues --- 0.35507 0.35516 0.35551 0.35591 0.35669 Eigenvalues --- 0.35728 0.35819 0.36122 0.36205 0.37732 Eigenvalues --- 0.39007 0.39708 0.40272 0.42451 0.42577 Eigenvalues --- 0.43140 0.43834 0.45840 0.46155 0.46654 Eigenvalues --- 0.46943 0.47062 0.47211 0.47548 0.47739 Eigenvalues --- 0.48061 0.49355 0.50440 0.52054 0.52492 Eigenvalues --- 0.53418 0.53796 0.54192 0.56426 0.60057 Eigenvalues --- 0.64954 0.67991 1.30583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.39256538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52031093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 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0.01251 D29 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94356 0.00000 0.00000 0.00001 0.00001 0.94356 D31 3.07107 -0.00000 0.00000 0.00001 0.00001 3.07108 D32 -1.09656 0.00000 0.00000 0.00001 0.00001 -1.09656 D33 3.06495 0.00000 0.00000 0.00001 0.00001 3.06496 D34 -1.09072 0.00000 0.00000 0.00001 0.00001 -1.09071 D35 1.02483 0.00000 0.00000 0.00001 0.00001 1.02484 D36 -1.11305 0.00000 0.00000 0.00001 0.00001 -1.11305 D37 1.01446 -0.00000 0.00000 0.00001 0.00001 1.01447 D38 3.13001 0.00000 0.00000 0.00001 0.00001 3.13002 D39 -1.00749 0.00000 0.00000 0.00000 0.00000 -1.00748 D40 1.11561 0.00000 0.00000 0.00000 0.00000 1.11562 D41 -3.10291 0.00000 0.00000 0.00000 0.00000 -3.10291 D42 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D43 -1.00087 0.00000 0.00000 0.00000 0.00000 -1.00087 D44 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D45 1.05500 0.00000 0.00000 0.00000 0.00000 1.05501 D46 -3.10508 0.00000 0.00000 0.00000 0.00000 -3.10508 D47 -1.04042 0.00000 0.00000 0.00000 0.00000 -1.04042 D48 -0.02231 0.00000 0.00000 -0.00000 -0.00000 -0.02231 D49 -3.13152 0.00000 0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 D51 -1.06239 0.00000 0.00000 -0.00000 -0.00000 -1.06239 D52 -2.12405 0.00000 0.00000 -0.00000 -0.00000 -2.12405 D53 1.04993 0.00000 0.00000 -0.00000 -0.00000 1.04993 D54 1.01263 0.00000 0.00000 0.00000 0.00000 1.01263 D55 3.10676 0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12023 -0.00000 0.00000 0.00000 0.00000 -1.12023 D58 0.97390 -0.00000 0.00000 0.00000 0.00000 0.97390 D59 3.06779 -0.00000 0.00000 0.00000 0.00000 3.06779 D60 3.09432 0.00000 0.00000 0.00000 0.00000 3.09432 D61 -1.09473 0.00000 0.00000 0.00000 0.00000 -1.09473 D62 0.99916 0.00000 0.00000 0.00000 0.00000 0.99916 D63 2.35137 -0.00000 0.00000 0.00001 0.00001 2.35138 D64 -0.81232 0.00000 0.00000 0.00001 0.00001 -0.81231 D65 -1.79284 -0.00000 0.00000 0.00001 0.00001 -1.79283 D66 1.32665 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0.02562 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.635953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944582 6.662030 2 9 0 -2.015805 10.801282 2.890778 3 9 0 2.345742 9.537585 -0.061194 4 8 0 1.107310 8.410623 4.436691 5 7 0 1.135650 11.166834 5.059074 6 7 0 2.180013 10.896471 5.867467 7 7 0 2.709455 12.546100 4.417488 8 7 0 -0.482219 7.355788 6.490055 9 7 0 3.711454 4.228869 12.043219 10 6 0 3.096595 11.747739 5.447570 11 6 0 1.470240 12.146290 4.199448 12 6 0 -0.086471 10.391510 5.136537 13 6 0 -0.045267 9.172128 4.180291 14 6 0 -1.329634 8.305965 4.364289 15 6 0 -1.301527 7.077262 3.445353 16 6 0 -1.462139 7.859042 5.796976 17 6 0 -2.194857 7.254585 8.033987 18 6 0 -0.875715 7.013203 7.768935 19 6 0 2.937653 4.701855 11.323426 20 6 0 0.107756 6.425899 8.697055 21 6 0 -0.142602 6.375379 10.074518 22 6 0 0.779799 5.808016 10.939370 23 6 0 1.975773 5.288815 10.429604 24 6 0 2.242260 5.341758 9.057276 25 6 0 1.310313 5.908201 8.200324 26 6 0 0.058548 9.665425 2.742076 27 6 0 1.172721 9.356790 1.962736 28 6 0 1.261832 9.847927 0.669269 29 6 0 0.281019 10.645968 0.102861 30 6 0 -0.835392 10.960061 0.871443 31 6 0 -0.924254 10.467952 2.162709 32 1 0 4.075247 11.798984 5.903061 33 1 0 0.787069 12.529987 3.453967 34 1 0 0.981007 7.981512 5.302109 35 1 0 -2.195641 8.925352 4.117010 36 1 0 -2.751483 7.049379 8.936270 37 1 0 -1.056454 6.797181 10.478923 38 1 0 0.584961 5.771995 12.005133 39 1 0 3.171345 4.938426 8.670651 40 1 0 1.505940 5.946905 7.135021 41 1 0 1.964462 8.741307 2.369786 42 1 0 0.393641 11.009119 -0.911512 43 1 0 -1.635852 11.580357 0.485829 44 1 0 -0.933746 11.037838 4.901441 45 1 0 -0.172719 10.050771 6.169874 46 1 0 -0.412640 6.478400 3.654117 47 1 0 -2.188535 6.461727 3.609455 48 1 0 -1.281089 7.383864 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454571 3.842760 5.507805 2.825750 0.000000 6 N 5.983048 5.145351 6.084658 3.062230 1.348069 7 N 7.641343 5.263395 5.407591 4.435021 2.188806 8 N 2.555611 5.213262 7.461666 2.802781 4.380557 9 N 9.344181 12.639829 13.287756 9.062445 10.175874 10 C 7.256661 5.793928 5.982895 4.014408 2.081750 11 C 6.585848 3.959062 5.071973 3.760746 1.345452 12 C 4.073049 2.988925 5.801832 2.416363 1.449382 13 C 4.022412 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978031 5.883041 2.440264 3.839912 15 C 3.722924 3.832241 5.625978 2.926277 5.026781 16 C 1.734530 4.172446 7.185793 2.959169 4.270187 17 C 1.717148 6.250097 9.558299 5.018094 5.937009 18 C 2.539682 6.280586 8.835225 4.121773 5.351783 19 C 8.189204 11.526027 12.383223 8.033195 9.180701 20 C 3.984725 7.574056 9.560235 4.805094 6.063657 21 C 4.697107 8.643125 10.905230 6.122874 7.053130 22 C 6.072069 9.875623 11.720677 7.011822 7.963758 23 C 6.755770 10.156470 11.324564 6.812849 8.006217 24 C 6.293483 9.271634 10.038036 5.661788 7.151343 25 C 4.977496 7.949627 9.082798 4.524186 6.127902 26 C 5.240024 2.369646 3.620210 2.355026 2.963588 27 C 6.417392 3.621397 2.346265 2.649522 3.586772 28 C 7.575367 4.072701 1.343409 4.035244 4.585392 29 C 7.800300 3.615523 2.349150 4.945868 5.056258 30 C 6.866678 2.344419 3.607334 4.794238 4.632927 31 C 5.546917 1.353764 4.062536 3.678430 3.622233 32 H 8.060468 6.868055 6.608892 4.737076 3.123005 33 H 6.736584 3.340914 4.872400 4.247053 2.134493 34 H 4.172161 4.769329 5.748815 0.974185 3.198320 35 H 2.833385 2.248354 6.201320 3.358069 4.124225 36 H 2.453232 7.153039 10.636128 6.081897 6.862645 37 H 4.418211 8.633257 11.409593 6.617676 7.298901 38 H 6.771839 10.729827 12.762299 8.032218 8.812224 39 H 7.120621 9.730700 9.903484 5.851735 7.482019 40 H 4.918026 7.347194 8.086022 3.675568 5.629772 41 H 6.583256 4.511924 2.586328 2.261893 3.715155 42 H 8.832769 4.506222 2.588272 5.988721 6.018583 43 H 7.288757 2.556385 4.508353 5.760336 5.363469 44 H 4.097108 2.295556 6.134619 3.359191 2.079397 45 H 3.530527 3.835714 6.740342 2.707855 2.047267 46 H 4.207399 4.673342 5.547145 2.579953 5.133470 47 H 3.480958 4.402053 6.595015 3.917283 5.940508 48 H 4.618737 3.530185 4.882206 3.304292 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473425 6.435966 0.000000 9 N 9.216406 11.328377 7.629034 0.000000 10 C 1.319505 1.359532 5.760548 10.020681 0.000000 11 C 2.201843 1.320244 5.657551 11.368084 2.088464 12 C 2.434378 3.602291 3.347273 10.005231 3.473904 13 C 3.282042 4.362161 2.970695 10.018703 4.255710 14 C 4.613881 5.856264 2.477868 10.049938 5.710588 15 C 5.707374 6.851366 3.165288 10.352131 6.720543 16 C 4.743018 6.424462 1.301486 8.885931 6.002175 17 C 6.090700 8.070407 2.308050 7.753284 7.407931 18 C 5.294604 7.395850 1.381209 6.860331 6.601804 19 C 8.289437 10.453527 6.488479 1.157837 9.175806 20 C 5.682150 7.908248 2.466498 5.386130 6.914787 21 C 6.598037 8.843869 3.731610 4.830843 7.795081 22 C 7.319643 9.573938 4.876955 3.508104 8.414732 23 C 7.231916 9.452620 5.082731 2.596118 8.233748 24 C 6.405747 8.581867 4.250850 3.508976 7.402463 25 C 5.575073 7.767184 2.869443 4.832544 6.698407 26 C 3.972928 4.258240 4.435560 11.375901 4.570061 27 C 4.316501 4.308023 5.219143 11.591242 4.643489 28 C 5.381800 4.839928 6.567650 12.920573 5.459652 29 C 6.074506 5.303189 7.225239 13.982819 6.140626 30 C 5.835834 5.258887 6.684632 13.812724 6.084562 31 C 4.852354 4.754637 5.348541 12.571414 5.347466 32 H 2.099454 2.151859 6.391952 9.754001 1.080675 33 H 3.230116 2.150396 6.131986 12.297798 3.149647 34 H 3.202223 4.960398 1.985894 8.184146 4.322191 35 H 5.108402 6.104104 3.321248 10.944201 6.143617 36 H 6.966873 8.969681 3.350733 7.705710 8.273187 37 H 6.967383 9.163686 4.068521 5.637039 8.189650 38 H 8.153245 10.391070 5.836383 3.486782 9.220600 39 H 6.658744 8.728083 4.893584 3.488468 7.533961 40 H 5.153569 7.237597 2.520657 5.648571 6.247187 41 H 4.113997 4.384581 4.988239 10.816164 4.448945 42 H 7.011303 6.010287 8.300431 14.993490 6.949060 43 H 6.632538 5.939049 7.431594 14.704127 6.858786 44 H 3.263233 3.972654 4.035476 10.906189 4.128664 45 H 2.518335 4.195766 2.731527 9.136604 3.753643 46 H 5.580334 6.866382 2.969376 9.614863 6.580056 47 H 6.621918 7.852568 3.465359 10.532042 7.697609 48 H 6.029978 6.830434 4.170220 11.310431 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755477 2.547806 1.560030 0.000000 15 C 5.826353 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956693 2.519007 1.506616 2.483366 17 C 7.215636 4.762437 4.811308 3.914166 4.678145 18 C 6.677823 4.354926 4.269540 3.669999 4.344972 19 C 10.407880 8.932810 8.938989 8.923505 9.256200 20 C 7.403222 5.333018 5.288321 4.936963 5.476378 21 C 8.391729 6.365226 6.524813 6.143527 6.766208 22 C 9.277768 7.445247 7.594941 7.343102 7.880557 23 C 9.278759 7.635896 7.630114 7.537703 7.919532 24 C 8.396199 6.804056 6.609803 6.600688 6.860326 25 C 7.412579 5.606947 5.352708 5.237725 5.549609 26 C 3.204918 2.506326 1.524001 2.531157 3.007156 27 C 3.587855 3.567803 2.536758 3.624013 3.676453 28 C 4.217591 4.697860 3.806900 4.769331 4.685514 29 C 4.521862 5.053484 4.347885 5.121483 5.139297 30 C 4.218849 4.367511 3.843107 4.414575 4.681712 31 C 3.563527 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181404 6.616778 7.566022 33 H 1.081521 2.857831 3.534904 4.811598 5.839051 34 H 4.335964 2.641025 1.931134 2.514725 3.078177 35 H 4.880566 2.763630 2.165413 1.093049 2.160093 36 H 8.138730 5.719274 5.869328 4.950119 5.679200 37 H 8.627222 6.511617 6.807029 6.303952 7.043409 38 H 10.116525 8.304719 8.554897 8.274611 8.861851 39 H 8.650937 7.269075 6.959465 7.081234 7.203120 40 H 6.859390 5.126814 4.640985 4.613307 4.772130 41 H 3.896900 3.818954 2.739077 3.875388 3.820023 42 H 5.345478 6.098430 5.430804 6.173394 6.108631 43 H 4.874326 5.044108 4.688132 5.085063 5.398928 44 H 2.738724 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187956 46 H 5.997299 4.197187 2.769114 2.164536 1.091942 47 H 6.785940 4.711034 3.502246 2.169954 1.092060 48 H 5.787809 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455081 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539751 4.939031 3.765012 2.455297 2.420997 25 C 4.155521 3.758542 2.487136 3.722535 1.400320 26 C 3.861078 6.236530 5.759899 10.323073 6.779286 27 C 4.887447 7.253960 6.587901 10.602166 7.421275 28 C 6.137513 8.538923 7.937886 11.949958 8.802699 29 C 6.574840 8.974086 8.561759 12.972713 9.575969 30 C 5.854059 8.178064 7.946994 12.753233 9.093313 31 C 4.505956 6.812641 6.585395 11.492647 7.752478 32 H 6.796841 8.031601 7.134228 9.002428 7.239988 33 H 5.689143 7.595941 7.198521 11.306327 8.075352 34 H 2.495768 4.251787 3.235780 7.130279 3.835121 35 H 2.120691 4.258424 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601185 2.936188 37 H 4.817962 2.735487 2.724586 4.588733 2.160623 38 H 6.862041 5.069069 4.649683 2.673028 3.405686 39 H 6.185238 5.879290 4.636430 2.673536 3.405708 40 H 3.775728 4.026669 2.685352 4.598117 2.150419 41 H 4.926015 7.182858 6.340644 9.870762 6.988763 42 H 7.640073 10.040857 9.639957 13.998117 10.649516 43 H 6.487423 8.717768 8.630199 13.626601 9.850525 44 H 3.344537 5.071119 4.942022 9.817042 6.063117 45 H 2.570084 3.922068 3.504000 8.052603 4.427754 46 H 2.756713 4.791871 4.175186 8.555634 5.069989 47 H 2.695439 4.495014 4.396464 9.427635 5.581927 48 H 3.437629 5.711870 5.399781 10.230792 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039251 9.088203 9.051439 7.958922 6.743598 27 C 8.741847 9.660649 9.427681 8.221733 7.128759 28 C 10.123721 11.046638 10.796266 9.572119 8.499446 29 C 10.855935 11.877900 11.756399 10.590688 9.437945 30 C 10.305137 11.424340 11.464036 10.394475 9.156300 31 C 8.941860 10.082092 10.177189 9.156404 7.889070 32 H 8.037835 8.492119 8.202419 7.416514 6.900985 33 H 9.087088 10.060626 10.124579 9.229587 8.163929 34 H 5.159268 6.045104 5.876341 4.760288 3.578647 35 H 6.797737 8.069425 8.394876 7.546081 6.169957 36 H 2.925088 4.245390 5.260854 5.279022 4.282767 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330680 9.134845 8.768153 7.507105 6.515334 42 H 11.935323 12.947741 12.800232 11.615210 10.482614 43 H 11.012018 12.183259 12.308778 11.288471 10.018317 44 H 7.008934 8.169692 8.489827 7.733260 6.498585 45 H 5.362430 6.454173 6.740738 6.028600 4.845926 46 H 6.426903 7.412573 7.281954 6.126547 4.895069 47 H 6.781617 7.935111 8.076609 7.110909 5.798656 48 H 7.826554 8.927476 8.917201 7.806489 6.524539 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538752 5.469473 6.254160 7.026232 7.080632 33 H 3.040270 3.527275 3.895303 3.877567 3.430229 34 H 3.200041 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064975 36 H 7.287524 8.327887 9.606346 10.008029 9.165493 37 H 8.326395 9.167675 10.531421 11.147407 10.472923 38 H 10.061816 10.679230 12.065372 12.865151 12.364970 39 H 8.196464 8.277231 9.579747 10.692850 10.636807 40 H 5.934669 6.204102 7.555364 8.545930 8.357391 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965440 4.031948 45 H 3.457133 4.471222 5.688210 6.113002 5.416577 46 H 3.348278 3.695845 4.802800 5.519168 5.292190 47 H 4.008168 4.731925 5.658275 5.991893 5.437161 48 H 2.668166 3.178419 3.940009 4.283145 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384113 0.000000 33 H 2.974552 4.164678 0.000000 34 H 4.434889 4.950612 4.913437 0.000000 35 H 2.795592 7.125432 4.725418 3.519430 0.000000 36 H 7.804265 8.852308 8.521388 5.292209 5.201298 37 H 9.091285 8.502406 9.252764 5.687996 6.804469 38 H 11.009227 9.259697 10.901089 7.068901 8.938563 39 H 9.471161 7.452774 9.514744 5.040340 8.089237 40 H 7.146300 6.508909 7.576536 2.788324 5.628610 41 H 3.371775 5.127264 4.112882 3.184806 4.515875 42 H 3.388295 7.785661 4.639529 6.936893 6.027645 43 H 2.134419 7.874697 3.947428 6.557148 4.532978 44 H 2.797412 5.164553 2.698683 3.628766 2.582694 45 H 4.098319 4.601376 3.800507 2.523080 3.094032 46 H 4.289822 7.314882 6.172606 2.630110 3.062831 47 H 4.443121 8.542945 6.760338 3.901387 2.515375 48 H 3.113503 7.776563 5.645944 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305754 0.000000 38 H 4.709723 2.464664 0.000000 39 H 6.293374 4.959749 4.301510 0.000000 40 H 4.752431 4.297734 4.959515 2.479669 0.000000 41 H 8.259629 8.869254 10.176432 7.457839 5.543140 42 H 11.070237 12.230503 13.939290 11.678475 9.571307 43 H 9.653204 11.093981 13.090587 11.585150 9.263822 44 H 5.957501 7.007606 8.972069 8.262054 6.071124 45 H 4.828180 5.471265 7.275456 6.600963 4.537744 46 H 5.804941 6.862514 8.440006 6.354690 4.010004 47 H 5.388618 6.970203 8.868790 7.527580 5.132622 48 H 6.710726 8.106139 9.919342 8.072234 5.681520 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524326 6.482474 6.128969 4.755612 4.375892 47 H 4.897004 6.912709 6.021867 4.917776 4.847731 48 H 3.518096 5.185993 4.624891 4.443374 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116508221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000045 0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000003273 -0.000001402 2 9 -0.000001056 -0.000001364 -0.000000267 3 9 0.000001187 0.000003296 0.000001076 4 8 0.000000459 0.000000958 0.000000341 5 7 -0.000002411 0.000000670 0.000001062 6 7 -0.000002236 0.000001683 0.000001323 7 7 -0.000003072 0.000002175 0.000002035 8 7 0.000000559 -0.000000999 -0.000000847 9 7 0.000001174 0.000001221 0.000000056 10 6 -0.000002707 0.000002548 0.000001970 11 6 -0.000002759 0.000001390 0.000001472 12 6 -0.000001427 -0.000000254 0.000000302 13 6 -0.000000114 0.000000028 0.000000039 14 6 0.000000704 -0.000001164 -0.000000656 15 6 0.000002042 -0.000000875 -0.000001010 16 6 0.000000477 -0.000001684 -0.000000881 17 6 0.000000056 -0.000002875 -0.000001225 18 6 0.000000410 -0.000001722 -0.000000822 19 6 0.000001205 0.000000691 0.000000125 20 6 0.000000623 -0.000001091 -0.000000676 21 6 0.000000133 -0.000001721 -0.000000715 22 6 0.000000155 -0.000001055 -0.000000624 23 6 0.000000987 0.000000056 -0.000000252 24 6 0.000001359 0.000000771 -0.000000138 25 6 0.000001271 0.000000147 -0.000000344 26 6 0.000000086 0.000000440 0.000000131 27 6 0.000000561 0.000001668 0.000000633 28 6 0.000000737 0.000002091 0.000000661 29 6 0.000000248 0.000001415 0.000000515 30 6 -0.000000393 0.000000200 0.000000259 31 6 -0.000000382 -0.000000269 0.000000030 32 1 -0.000003071 0.000003192 0.000002341 33 1 -0.000002762 0.000000963 0.000001208 34 1 0.000000524 0.000000638 0.000000044 35 1 0.000000167 -0.000001860 -0.000000891 36 1 -0.000000052 -0.000003657 -0.000001614 37 1 -0.000000432 -0.000002610 -0.000000997 38 1 -0.000000114 -0.000001574 -0.000000636 39 1 0.000001956 0.000001647 0.000000127 40 1 0.000001650 0.000000600 -0.000000251 41 1 0.000000993 0.000002300 0.000000690 42 1 0.000000278 0.000001774 0.000000694 43 1 -0.000000794 -0.000000388 0.000000060 44 1 -0.000002003 -0.000000959 0.000000173 45 1 -0.000001620 -0.000000661 0.000000212 46 1 0.000002510 -0.000000157 -0.000000846 47 1 0.000002547 -0.000001738 -0.000001537 48 1 0.000002211 -0.000000610 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000050 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= 4.00D-11 DEPred=-1.64D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00231 0.00296 0.00377 0.00693 Eigenvalues --- 0.00857 0.01004 0.01318 0.01447 0.01647 Eigenvalues --- 0.01730 0.01820 0.01927 0.02098 0.02103 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02205 Eigenvalues --- 0.02210 0.02215 0.02230 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02289 0.02311 0.02442 Eigenvalues --- 0.02491 0.02805 0.03143 0.03863 0.04561 Eigenvalues --- 0.04944 0.05124 0.05343 0.05476 0.05566 Eigenvalues --- 0.05666 0.06004 0.06659 0.06889 0.07418 Eigenvalues --- 0.07896 0.08445 0.08699 0.09509 0.12751 Eigenvalues --- 0.15058 0.15580 0.15943 0.15980 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16033 0.16076 0.16274 0.17229 0.17687 Eigenvalues --- 0.18901 0.19964 0.21956 0.22043 0.22128 Eigenvalues --- 0.22878 0.22969 0.23375 0.23720 0.24155 Eigenvalues --- 0.24637 0.24770 0.24931 0.24944 0.25020 Eigenvalues --- 0.25181 0.25766 0.25923 0.26616 0.27576 Eigenvalues --- 0.28767 0.29423 0.29792 0.30638 0.31398 Eigenvalues --- 0.33241 0.34283 0.34356 0.34573 0.34617 Eigenvalues --- 0.34714 0.34876 0.34984 0.35439 0.35485 Eigenvalues --- 0.35501 0.35518 0.35551 0.35591 0.35678 Eigenvalues --- 0.35714 0.35828 0.36111 0.36323 0.37820 Eigenvalues --- 0.38928 0.39793 0.40322 0.42484 0.42576 Eigenvalues --- 0.43153 0.43905 0.45839 0.46168 0.46631 Eigenvalues --- 0.46929 0.46972 0.47244 0.47472 0.47728 Eigenvalues --- 0.48061 0.49221 0.50424 0.52150 0.52593 Eigenvalues --- 0.53452 0.53705 0.54200 0.56506 0.60117 Eigenvalues --- 0.65061 0.68653 1.30670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.64939499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52222495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 -0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00001 -0.00001 3.12110 D3 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 0.00000 -0.00000 -0.00000 1.22660 D6 -0.89399 -0.00000 0.00000 -0.00000 -0.00000 -0.89399 D7 -2.99176 0.00000 0.00000 -0.00000 -0.00000 -2.99176 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00787 D11 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07848 0.00000 0.00000 -0.00000 -0.00000 -3.07848 D13 0.07125 -0.00000 0.00000 -0.00001 -0.00001 0.07124 D14 -1.57553 -0.00000 0.00000 -0.00002 -0.00002 -1.57555 D15 2.56948 -0.00000 0.00000 -0.00002 -0.00002 2.56946 D16 0.51650 -0.00000 0.00000 -0.00002 -0.00002 0.51648 D17 1.48812 -0.00000 0.00000 -0.00001 -0.00001 1.48811 D18 -0.65006 -0.00000 0.00000 -0.00002 -0.00002 -0.65007 D19 -2.70303 -0.00000 0.00000 -0.00002 -0.00002 -2.70305 D20 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D27 -3.12777 0.00000 0.00000 0.00001 0.00001 -3.12776 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 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0.00820 D84 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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=-2.681584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.944584 6.662036 2 9 0 -2.015805 10.801290 2.890779 3 9 0 2.345728 9.537564 -0.061201 4 8 0 1.107300 8.410619 4.436688 5 7 0 1.135666 11.166823 5.059070 6 7 0 2.180015 10.896463 5.867482 7 7 0 2.709496 12.546061 4.417482 8 7 0 -0.482224 7.355798 6.490059 9 7 0 3.711469 4.228891 12.043218 10 6 0 3.096612 11.747714 5.447585 11 6 0 1.470278 12.146262 4.199434 12 6 0 -0.086466 10.391515 5.136533 13 6 0 -0.045272 9.172130 4.180289 14 6 0 -1.329644 8.305975 4.364294 15 6 0 -1.301549 7.077273 3.445357 16 6 0 -1.462144 7.859052 5.796981 17 6 0 -2.194861 7.254586 8.033990 18 6 0 -0.875719 7.013207 7.768938 19 6 0 2.937664 4.701873 11.323425 20 6 0 0.107755 6.425904 8.697056 21 6 0 -0.142636 6.375310 10.074511 22 6 0 0.779769 5.807950 10.939361 23 6 0 1.975781 5.288828 10.429603 24 6 0 2.242299 5.341845 9.057285 25 6 0 1.310349 5.908283 8.200334 26 6 0 0.058541 9.665423 2.742074 27 6 0 1.172711 9.356780 1.962732 28 6 0 1.261821 9.847914 0.669263 29 6 0 0.281012 10.645959 0.102856 30 6 0 -0.835395 10.960060 0.871441 31 6 0 -0.924257 10.467955 2.162707 32 1 0 4.075259 11.798956 5.903088 33 1 0 0.787121 12.529953 3.453936 34 1 0 0.980998 7.981513 5.302109 35 1 0 -2.195649 8.925367 4.117020 36 1 0 -2.751489 7.049380 8.936272 37 1 0 -1.056519 6.797047 10.478913 38 1 0 0.584904 5.771871 12.005118 39 1 0 3.171413 4.938573 8.670665 40 1 0 1.506003 5.947042 7.135039 41 1 0 1.964449 8.741293 2.369780 42 1 0 0.393633 11.009107 -0.911518 43 1 0 -1.635853 11.580360 0.485826 44 1 0 -0.933732 11.037853 4.901434 45 1 0 -0.172718 10.050780 6.169870 46 1 0 -0.412666 6.478404 3.654115 47 1 0 -2.188560 6.461743 3.609462 48 1 0 -1.281115 7.383877 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824995 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225983 4.799450 0.000000 5 N 5.454582 3.842769 5.507805 2.825744 0.000000 6 N 5.983048 5.145360 6.084682 3.062239 1.348069 7 N 7.641355 5.263413 5.407587 4.435007 2.188806 8 N 2.555611 5.213263 7.461664 2.802778 4.380549 9 N 9.344184 12.639827 13.287747 9.062440 10.175853 10 C 7.256664 5.793944 5.982919 4.014409 2.081750 11 C 6.585865 3.959079 5.071956 3.760728 1.345452 12 C 4.073062 2.988926 5.801830 2.416363 1.449383 13 C 4.022416 2.863565 4.882690 1.405013 2.479047 14 C 2.842271 2.978030 5.883041 2.440264 3.839912 15 C 3.722916 3.832235 5.625976 2.926279 5.026780 16 C 1.734530 4.172448 7.185791 2.959167 4.270186 17 C 1.717148 6.250104 9.558298 5.018094 5.937017 18 C 2.539683 6.280590 8.835224 4.121773 5.351783 19 C 8.189207 11.526026 12.383215 8.033192 9.180682 20 C 3.984726 7.574059 9.560231 4.805093 6.063650 21 C 4.697106 8.643152 10.905249 6.122897 7.053177 22 C 6.072069 9.875645 11.720692 7.011841 7.963793 23 C 6.755773 10.156470 11.324557 6.812846 8.006201 24 C 6.293487 9.271613 10.038005 5.661759 7.151275 25 C 4.977501 7.949604 9.082767 4.524151 6.127830 26 C 5.240028 2.369646 3.620210 2.355026 2.963591 27 C 6.417394 3.621397 2.346265 2.649521 3.586773 28 C 7.575369 4.072701 1.343409 4.035243 4.585395 29 C 7.800303 3.615524 2.349150 4.945867 5.056263 30 C 6.866683 2.344419 3.607334 4.794237 4.632934 31 C 5.546923 1.353764 4.062536 3.678430 3.622240 32 H 8.060466 6.868071 6.608927 4.737081 3.123005 33 H 6.736608 3.340930 4.872355 4.247026 2.134493 34 H 4.172160 4.769328 5.748815 0.974185 3.198311 35 H 2.833385 2.248354 6.201324 3.358069 4.124227 36 H 2.453229 7.153045 10.636127 6.081898 6.862653 37 H 4.418208 8.633306 11.409633 6.617719 7.298994 38 H 6.771836 10.729861 12.762327 8.032248 8.812288 39 H 7.120627 9.730662 9.903432 5.851685 7.481911 40 H 4.918035 7.347149 8.085966 3.675495 5.629646 41 H 6.583255 4.511924 2.586328 2.261893 3.715152 42 H 8.832773 4.506222 2.588272 5.988720 6.018588 43 H 7.288765 2.556386 4.508353 5.760335 5.363478 44 H 4.097131 2.295556 6.134613 3.359191 2.079398 45 H 3.530537 3.835711 6.740342 2.707857 2.047266 46 H 4.207391 4.673337 5.547140 2.579956 5.133469 47 H 3.480946 4.402048 6.595014 3.917285 5.940507 48 H 4.618730 3.530175 4.882206 3.304296 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473413 6.435952 0.000000 9 N 9.216375 11.328332 7.629035 0.000000 10 C 1.319504 1.359532 5.760533 10.020635 0.000000 11 C 2.201843 1.320244 5.657541 11.368054 2.088464 12 C 2.434378 3.602292 3.347272 10.005226 3.473905 13 C 3.282050 4.362158 2.970694 10.018700 4.255715 14 C 4.613883 5.856263 2.477869 10.049941 5.710589 15 C 5.707381 6.851362 3.165293 10.352142 6.720548 16 C 4.743012 6.424458 1.301486 8.885933 6.002169 17 C 6.090696 8.070413 2.308050 7.753288 7.407927 18 C 5.294594 7.395843 1.381209 6.860333 6.601792 19 C 8.289408 10.453487 6.488480 1.157837 9.175764 20 C 5.682134 7.908232 2.466498 5.386132 6.914766 21 C 6.598077 8.843913 3.731618 4.830843 7.795120 22 C 7.319673 9.573969 4.876961 3.508104 8.414759 23 C 7.231890 9.452586 5.082732 2.596118 8.233711 24 C 6.405662 8.581770 4.250845 3.508977 7.402361 25 C 5.574985 7.767090 2.869435 4.832545 6.698308 26 C 3.972945 4.258243 4.435559 11.375897 4.570076 27 C 4.316522 4.308019 5.219141 11.591235 4.643507 28 C 5.381823 4.839929 6.567648 12.920566 5.459675 29 C 6.074528 5.303200 7.225237 13.982812 6.140651 30 C 5.835853 5.258904 6.684632 13.812719 6.084585 31 C 4.852369 4.754650 5.348540 12.571410 5.347484 32 H 2.099454 2.151859 6.391935 9.753944 1.080675 33 H 3.230116 2.150397 6.131978 12.297772 3.149647 34 H 3.202222 4.960380 1.985891 8.184143 4.322182 35 H 5.108402 6.104109 3.321248 10.944201 6.143620 36 H 6.966868 8.969689 3.350733 7.705718 8.273184 37 H 6.967471 9.163786 4.068534 5.637037 8.189741 38 H 8.153306 10.391138 5.836391 3.486782 9.220663 39 H 6.658615 8.727933 4.893576 3.488470 7.533807 40 H 5.153422 7.237442 2.520642 5.648570 6.247026 41 H 4.114018 4.384568 4.988236 10.816156 4.448959 42 H 7.011326 6.010299 8.300429 14.993483 6.949087 43 H 6.632555 5.939070 7.431594 14.704123 6.858810 44 H 3.263229 3.972658 4.035482 10.906188 4.128663 45 H 2.518327 4.195766 2.731527 9.136602 3.753638 46 H 5.580344 6.866373 2.969383 9.614876 6.580060 47 H 6.621922 7.852565 3.465366 10.532056 7.697612 48 H 6.029989 6.830432 4.170224 11.310442 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526014 0.000000 13 C 3.338072 1.550161 0.000000 14 C 4.755476 2.547808 1.560030 0.000000 15 C 5.826347 3.914167 2.550840 1.534582 0.000000 16 C 5.434283 2.956697 2.519007 1.506616 2.483366 17 C 7.215648 4.762449 4.811312 3.914166 4.678141 18 C 6.677823 4.354933 4.269542 3.670000 4.344973 19 C 10.407853 8.932806 8.938987 8.923507 9.256209 20 C 7.403214 5.333021 5.288322 4.936964 5.476382 21 C 8.391777 6.365272 6.524839 6.143536 6.766204 22 C 9.277803 7.445283 7.594962 7.343110 7.880556 23 C 9.278737 7.635894 7.630113 7.537705 7.919541 24 C 8.396121 6.804015 6.609777 6.600683 6.860343 25 C 7.412501 5.606901 5.352678 5.237719 5.549627 26 C 3.204912 2.506326 1.524001 2.531157 3.007154 27 C 3.587840 3.567802 2.536758 3.624013 3.676451 28 C 4.217578 4.697859 3.806899 4.769331 4.685511 29 C 4.521860 5.053482 4.347884 5.121483 5.139293 30 C 4.218856 4.367511 3.843107 4.414575 4.681707 31 C 3.563533 3.090530 2.553901 3.112150 3.644758 32 H 3.131930 4.459647 5.181411 6.616780 7.566029 33 H 1.081521 2.857831 3.534889 4.811594 5.839035 34 H 4.335946 2.641023 1.931134 2.514725 3.078182 35 H 4.880571 2.763630 2.165413 1.093049 2.160092 36 H 8.138745 5.719286 5.869331 4.950117 5.679195 37 H 8.627321 6.511699 6.807077 6.303969 7.043399 38 H 10.116593 8.304776 8.554930 8.274622 8.861844 39 H 8.650813 7.269006 6.959421 7.081225 7.203143 40 H 6.859255 5.126726 4.640925 4.613294 4.772161 41 H 3.896877 3.818953 2.739077 3.875389 3.820023 42 H 5.345476 6.098428 5.430803 6.173394 6.108627 43 H 4.874338 5.044108 4.688132 5.085063 5.398924 44 H 2.738730 1.091277 2.188683 2.812192 4.235758 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997288 4.197190 2.769114 2.164536 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092061 48 H 5.787801 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715915 3.024646 2.501997 3.721347 1.400941 22 C 5.973044 4.402540 3.774237 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939039 3.765013 2.455297 2.420998 25 C 4.155517 3.758550 2.487137 3.722536 1.400320 26 C 3.861078 6.236532 5.759901 10.323069 6.779286 27 C 4.887445 7.253960 6.587900 10.602160 7.421273 28 C 6.137512 8.538923 7.937886 11.949952 8.802697 29 C 6.574839 8.974088 8.561760 12.972707 9.575968 30 C 5.854060 8.178068 7.946996 12.753229 9.093314 31 C 4.505957 6.812645 6.585398 11.492644 7.752479 32 H 6.796833 8.031591 7.134211 9.002376 7.239961 33 H 5.689145 7.595960 7.198525 11.306304 8.075348 34 H 2.495765 4.251786 3.235779 7.130275 3.835119 35 H 2.120691 4.258423 4.328404 9.804136 5.703483 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817973 2.735473 2.724587 4.588731 2.160623 38 H 6.862047 5.069062 4.649683 2.673029 3.405687 39 H 6.185233 5.879300 4.636431 2.673537 3.405709 40 H 3.775722 4.026683 2.685355 4.598117 2.150420 41 H 4.926013 7.182857 6.340642 9.870755 6.988759 42 H 7.640073 10.040859 9.639958 13.998111 10.649515 43 H 6.487425 8.717774 8.630204 13.626599 9.850527 44 H 3.344548 5.071140 4.942036 9.817042 6.063127 45 H 2.570085 3.922080 3.504009 8.052602 4.427759 46 H 2.756713 4.791866 4.175189 8.555647 5.069995 47 H 2.695439 4.495007 4.396465 9.427648 5.581932 48 H 3.437629 5.711865 5.399783 10.230801 6.521906 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039275 9.088222 9.051436 7.958896 6.743569 27 C 8.741868 9.660666 9.427676 8.221704 7.128728 28 C 10.123742 11.046655 10.796261 9.572090 8.499416 29 C 10.855958 11.877918 11.756395 10.590660 9.437917 30 C 10.305161 11.424360 11.464033 10.394450 9.156274 31 C 8.941885 10.082113 10.177187 9.156380 7.889043 32 H 8.037869 8.492141 8.202373 7.416400 6.900877 33 H 9.087138 10.060664 10.124561 9.229516 8.163858 34 H 5.159289 6.045121 5.876338 4.760261 3.578612 35 H 6.797746 8.069432 8.394877 7.546075 6.169949 36 H 2.925077 4.245385 5.260861 5.279038 4.282784 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330700 9.134861 8.768147 7.507075 6.515301 42 H 11.935346 12.947759 12.800227 11.615182 10.482587 43 H 11.012044 12.183281 12.308777 11.288448 10.018293 44 H 7.008984 8.169732 8.489830 7.733226 6.498548 45 H 5.362481 6.454214 6.740739 6.028561 4.845880 46 H 6.426899 7.412572 7.281965 6.126570 4.895092 47 H 6.781602 7.935102 8.076620 7.110940 5.798689 48 H 7.826553 8.927477 8.917209 7.806504 6.524553 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538772 5.469498 6.254192 7.026265 7.080660 33 H 3.040248 3.527236 3.895264 3.877540 3.430219 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021557 4.969127 5.020737 4.064978 36 H 7.287526 8.327887 9.606346 10.008031 9.165497 37 H 8.326440 9.167717 10.531463 11.147451 10.472969 38 H 10.061848 10.679261 12.065403 12.865183 12.365004 39 H 8.196418 8.277181 9.579697 10.692803 10.636763 40 H 5.934613 6.204043 7.555308 8.545877 8.357341 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987365 4.914029 4.965435 4.031944 45 H 3.457133 4.471222 5.688210 6.113000 5.416575 46 H 3.348274 3.695841 4.802795 5.519161 5.292184 47 H 4.008166 4.731924 5.658273 5.991890 5.437157 48 H 2.668163 3.178418 3.940008 4.283141 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384134 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950605 4.913413 0.000000 35 H 2.795594 7.125436 4.725424 3.519430 0.000000 36 H 7.804268 8.852297 8.521411 5.292209 5.201296 37 H 9.091332 8.502494 9.252865 5.688034 6.804487 38 H 11.009260 9.259757 10.901159 7.068928 8.938574 39 H 9.471119 7.452602 9.514628 5.040295 8.089225 40 H 7.146250 6.508739 7.576412 2.788249 5.628595 41 H 3.371775 5.127288 4.112838 3.184806 4.515877 42 H 3.388295 7.785697 4.639504 6.936892 6.027648 43 H 2.134419 7.874726 3.947430 6.557148 4.532982 44 H 2.797409 5.164550 2.698694 3.628767 2.582699 45 H 4.098317 4.601369 3.800511 2.523080 3.094026 46 H 4.289817 7.314890 6.172584 2.630118 3.062831 47 H 4.443118 8.542950 6.760328 3.901392 2.515375 48 H 3.113496 7.776576 5.645924 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305718 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293395 4.959747 4.301510 0.000000 40 H 4.752455 4.297734 4.959514 2.479667 0.000000 41 H 8.259628 8.869294 10.176460 7.457787 5.543076 42 H 11.070239 12.230547 13.939322 11.678428 9.571256 43 H 9.653210 11.094029 13.090622 11.585108 9.263776 44 H 5.957522 7.007694 8.972131 8.261993 6.071050 45 H 4.828192 5.471355 7.275518 6.600897 4.537655 46 H 5.804937 6.862503 8.439999 6.354721 4.010045 47 H 5.388609 6.970172 8.868769 7.527625 5.132680 48 H 6.710720 8.106134 9.919339 8.072253 5.681543 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529370 0.000000 44 H 4.481397 5.962645 4.503874 0.000000 45 H 4.552243 7.168347 6.065372 1.778310 0.000000 46 H 3.524324 6.482468 6.128963 4.755616 4.375896 47 H 4.897004 6.912706 6.021862 4.917781 4.847731 48 H 3.518098 5.185989 4.624883 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119484601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000042 -0.000011 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2398 624. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000175 -0.000003241 -0.000001462 2 9 -0.000001044 -0.000001335 -0.000000252 3 9 0.000001191 0.000003289 0.000001069 4 8 0.000000557 0.000000908 0.000000465 5 7 -0.000002662 0.000001095 0.000001123 6 7 -0.000002094 0.000001587 0.000001566 7 7 -0.000003505 0.000002591 0.000002446 8 7 0.000000712 -0.000001022 -0.000000620 9 7 0.000001159 0.000001205 0.000000065 10 6 -0.000002494 0.000002226 0.000001555 11 6 -0.000002743 0.000000882 0.000001108 12 6 -0.000001056 -0.000000351 0.000000174 13 6 -0.000000347 -0.000000102 0.000000314 14 6 0.000001103 -0.000000836 -0.000000609 15 6 0.000001818 -0.000000946 -0.000000964 16 6 0.000000122 -0.000001863 -0.000000733 17 6 0.000000029 -0.000002978 -0.000001206 18 6 0.000000455 -0.000001594 -0.000001101 19 6 0.000001164 0.000000747 0.000000016 20 6 0.000000484 -0.000001027 -0.000000495 21 6 0.000000130 -0.000001661 -0.000000776 22 6 0.000000251 -0.000001061 -0.000000672 23 6 0.000000943 0.000000055 -0.000000091 24 6 0.000001159 0.000000855 -0.000000354 25 6 0.000001554 -0.000000080 -0.000000333 26 6 0.000000149 0.000000537 -0.000000073 27 6 0.000000712 0.000001563 0.000000615 28 6 0.000000623 0.000002151 0.000000600 29 6 0.000000305 0.000001453 0.000000459 30 6 -0.000000337 0.000000150 0.000000345 31 6 -0.000000513 -0.000000190 -0.000000188 32 1 -0.000003026 0.000003182 0.000002407 33 1 -0.000002657 0.000001071 0.000001281 34 1 0.000000496 0.000000653 -0.000000040 35 1 0.000000169 -0.000001861 -0.000000910 36 1 -0.000000014 -0.000003725 -0.000001533 37 1 -0.000000439 -0.000002516 -0.000000993 38 1 -0.000000105 -0.000001537 -0.000000612 39 1 0.000001961 0.000001600 0.000000137 40 1 0.000001612 0.000000580 -0.000000266 41 1 0.000000944 0.000002334 0.000000715 42 1 0.000000295 0.000001761 0.000000720 43 1 -0.000000827 -0.000000398 0.000000107 44 1 -0.000002109 -0.000000995 0.000000143 45 1 -0.000001721 -0.000000641 0.000000258 46 1 0.000002582 -0.000000133 -0.000000840 47 1 0.000002597 -0.000001731 -0.000001546 48 1 0.000002242 -0.000000655 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000081 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= -4.18D-11 DEPred=-2.68D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00155 0.00246 0.00295 0.00372 0.00696 Eigenvalues --- 0.00832 0.01003 0.01328 0.01425 0.01651 Eigenvalues --- 0.01732 0.01819 0.01928 0.02100 0.02104 Eigenvalues --- 0.02151 0.02161 0.02195 0.02200 0.02204 Eigenvalues --- 0.02211 0.02214 0.02229 0.02234 0.02244 Eigenvalues --- 0.02268 0.02273 0.02286 0.02310 0.02444 Eigenvalues --- 0.02491 0.02807 0.03142 0.03862 0.04555 Eigenvalues --- 0.04921 0.05136 0.05320 0.05470 0.05569 Eigenvalues --- 0.05665 0.05996 0.06673 0.06908 0.07455 Eigenvalues --- 0.07883 0.08466 0.08697 0.09488 0.12727 Eigenvalues --- 0.15168 0.15568 0.15931 0.15973 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16025 0.16088 0.16268 0.17273 0.17685 Eigenvalues --- 0.18939 0.19817 0.21954 0.22049 0.22093 Eigenvalues --- 0.22917 0.22967 0.23412 0.23705 0.24165 Eigenvalues --- 0.24634 0.24790 0.24918 0.24943 0.25015 Eigenvalues --- 0.25194 0.25754 0.25936 0.26522 0.27776 Eigenvalues --- 0.28783 0.29461 0.29786 0.30679 0.31477 Eigenvalues --- 0.33239 0.34302 0.34472 0.34608 0.34626 Eigenvalues --- 0.34705 0.34872 0.34981 0.35435 0.35487 Eigenvalues --- 0.35500 0.35517 0.35550 0.35591 0.35674 Eigenvalues --- 0.35722 0.35825 0.36117 0.36360 0.37829 Eigenvalues --- 0.39009 0.39723 0.40279 0.42442 0.42576 Eigenvalues --- 0.43167 0.43875 0.45842 0.46180 0.46673 Eigenvalues --- 0.46870 0.46963 0.47201 0.47543 0.47728 Eigenvalues --- 0.48067 0.49272 0.50382 0.52084 0.52608 Eigenvalues --- 0.53458 0.53760 0.54183 0.56439 0.60133 Eigenvalues --- 0.65021 0.68516 1.30633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.32439405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54725653D-03 Quartic linear search produced a step of -0.17704. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 -0.00000 0.00000 2.11052 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94486 A16 1.90321 -0.00000 -0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 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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 0.000014 0.000004 NO Predicted change in Energy=-9.791588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944609 6.662045 2 9 0 -2.015807 10.801284 2.890771 3 9 0 2.345734 9.537562 -0.061198 4 8 0 1.107304 8.410628 4.436695 5 7 0 1.135655 11.166833 5.059072 6 7 0 2.180003 10.896479 5.867489 7 7 0 2.709483 12.546073 4.417484 8 7 0 -0.482224 7.355793 6.490058 9 7 0 3.711463 4.228862 12.043206 10 6 0 3.096599 11.747731 5.447590 11 6 0 1.470268 12.146269 4.199432 12 6 0 -0.086473 10.391519 5.136531 13 6 0 -0.045271 9.172133 4.180291 14 6 0 -1.329640 8.305973 4.364294 15 6 0 -1.301538 7.077268 3.445361 16 6 0 -1.462143 7.859054 5.796983 17 6 0 -2.194854 7.254609 8.033999 18 6 0 -0.875715 7.013213 7.768941 19 6 0 2.937660 4.701851 11.323416 20 6 0 0.107757 6.425904 8.697056 21 6 0 -0.142627 6.375319 10.074512 22 6 0 0.779775 5.807953 10.939360 23 6 0 1.975778 5.288814 10.429598 24 6 0 2.242290 5.341822 9.057278 25 6 0 1.310342 5.908267 8.200329 26 6 0 0.058544 9.665422 2.742074 27 6 0 1.172715 9.356780 1.962734 28 6 0 1.261826 9.847911 0.669264 29 6 0 0.281015 10.645952 0.102853 30 6 0 -0.835394 10.960052 0.871435 31 6 0 -0.924257 10.467949 2.162703 32 1 0 4.075243 11.798978 5.903097 33 1 0 0.787112 12.529955 3.453931 34 1 0 0.980998 7.981516 5.302112 35 1 0 -2.195647 8.925362 4.117016 36 1 0 -2.751479 7.049414 8.936285 37 1 0 -1.056503 6.797070 10.478917 38 1 0 0.584917 5.771882 12.005118 39 1 0 3.171397 4.938537 8.670654 40 1 0 1.505990 5.947019 7.135032 41 1 0 1.964455 8.741297 2.369786 42 1 0 0.393638 11.009098 -0.911521 43 1 0 -1.635853 11.580348 0.485819 44 1 0 -0.933742 11.037853 4.901429 45 1 0 -0.172727 10.050785 6.169869 46 1 0 -0.412652 6.478406 3.654123 47 1 0 -2.188546 6.461734 3.609468 48 1 0 -1.281103 7.383868 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454561 3.842769 5.507811 2.825744 0.000000 6 N 5.983027 5.145360 6.084690 3.062240 1.348069 7 N 7.641334 5.263412 5.407592 4.435004 2.188806 8 N 2.555611 5.213266 7.461662 2.802779 4.380557 9 N 9.344184 12.639834 13.287742 9.062440 10.175871 10 C 7.256643 5.793943 5.982924 4.014407 2.081751 11 C 6.585846 3.959077 5.071958 3.760725 1.345452 12 C 4.073043 2.988925 5.801833 2.416362 1.449382 13 C 4.022410 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440265 3.839911 15 C 3.722928 3.832237 5.625976 2.926279 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270184 17 C 1.717148 6.250100 9.558296 5.018089 5.937001 18 C 2.539683 6.280591 8.835222 4.121771 5.351781 19 C 8.189206 11.526032 12.383210 8.033190 9.180698 20 C 3.984726 7.574061 9.560228 4.805091 6.063654 21 C 4.697106 8.643153 10.905243 6.122890 7.053173 22 C 6.072068 9.875647 11.720686 7.011836 7.963795 23 C 6.755772 10.156475 11.324554 6.812845 8.006214 24 C 6.293487 9.271619 10.038004 5.661762 7.151297 25 C 4.977501 7.949609 9.082766 4.524155 6.127849 26 C 5.240023 2.369646 3.620210 2.355026 2.963594 27 C 6.417391 3.621397 2.346265 2.649522 3.586778 28 C 7.575366 4.072701 1.343409 4.035244 4.585400 29 C 7.800301 3.615524 2.349150 4.945868 5.056267 30 C 6.866679 2.344419 3.607334 4.794238 4.632936 31 C 5.546918 1.353764 4.062536 3.678430 3.622241 32 H 8.060445 6.868071 6.608934 4.737079 3.123005 33 H 6.736592 3.340930 4.872356 4.247023 2.134494 34 H 4.172155 4.769328 5.748815 0.974185 3.198317 35 H 2.833385 2.248355 6.201322 3.358069 4.124226 36 H 2.453230 7.153040 10.636125 6.081893 6.862633 37 H 4.418208 8.633304 11.409625 6.617709 7.298980 38 H 6.771836 10.729863 12.762319 8.032241 8.812285 39 H 7.120626 9.730670 9.903433 5.851693 7.481941 40 H 4.918034 7.347155 8.085969 3.675506 5.629673 41 H 6.583253 4.511924 2.586328 2.261893 3.715157 42 H 8.832771 4.506222 2.588272 5.988721 6.018592 43 H 7.288760 2.556385 4.508353 5.760336 5.363479 44 H 4.097110 2.295555 6.134616 3.359190 2.079398 45 H 3.530513 3.835710 6.740344 2.707857 2.047266 46 H 4.207404 4.673338 5.547138 2.579954 5.133468 47 H 3.480964 4.402051 6.595014 3.917284 5.940507 48 H 4.618741 3.530179 4.882206 3.304297 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473421 6.435958 0.000000 9 N 9.216396 11.328353 7.629034 0.000000 10 C 1.319505 1.359532 5.760540 10.020658 0.000000 11 C 2.201843 1.320244 5.657547 11.368072 2.088465 12 C 2.434378 3.602291 3.347280 10.005239 3.473904 13 C 3.282050 4.362156 2.970697 10.018703 4.255714 14 C 4.613883 5.856261 2.477868 10.049937 5.710588 15 C 5.707382 6.851361 3.165285 10.352126 6.720547 16 C 4.743010 6.424455 1.301486 8.885932 6.002167 17 C 6.090678 8.070396 2.308050 7.753287 7.407910 18 C 5.294590 7.395840 1.381209 6.860332 6.601788 19 C 8.289427 10.453505 6.488479 1.157837 9.175784 20 C 5.682138 7.908235 2.466498 5.386131 6.914770 21 C 6.598071 8.843907 3.731617 4.830843 7.795114 22 C 7.319672 9.573969 4.876960 3.508104 8.414758 23 C 7.231905 9.452600 5.082731 2.596118 8.233726 24 C 6.405689 8.581794 4.250844 3.508976 7.402389 25 C 5.575008 7.767109 2.869434 4.832544 6.698330 26 C 3.972948 4.258243 4.435561 11.375898 4.570077 27 C 4.316528 4.308021 5.219140 11.591233 4.643511 28 C 5.381829 4.839932 6.567648 12.920564 5.459680 29 C 6.074533 5.303202 7.225238 13.982812 6.140654 30 C 5.835856 5.258905 6.684633 13.812721 6.084587 31 C 4.852371 4.754651 5.348542 12.571413 5.347485 32 H 2.099454 2.151859 6.391942 9.753970 1.080675 33 H 3.230116 2.150396 6.131984 12.297789 3.149647 34 H 3.202230 4.960384 1.985891 8.184143 4.322187 35 H 5.108402 6.104107 3.321249 10.944201 6.143619 36 H 6.966845 8.969667 3.350733 7.705717 8.273160 37 H 6.967453 9.163769 4.068534 5.637037 8.189722 38 H 8.153299 10.391132 5.836391 3.486782 9.220656 39 H 6.658654 8.727968 4.893575 3.488468 7.533848 40 H 5.153457 7.237471 2.520641 5.648570 6.247060 41 H 4.114025 4.384570 4.988235 10.816152 4.448963 42 H 7.011331 6.010302 8.300430 14.993482 6.949091 43 H 6.632557 5.939071 7.431595 14.704126 6.858811 44 H 3.263229 3.972659 4.035489 10.906202 4.128664 45 H 2.518327 4.195766 2.731536 9.136619 3.753639 46 H 5.580342 6.866370 2.969373 9.614857 6.580057 47 H 6.621922 7.852564 3.465353 10.532035 7.697610 48 H 6.029992 6.830433 4.170217 11.310427 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826345 3.914167 2.550840 1.534582 0.000000 16 C 5.434281 2.956695 2.519006 1.506616 2.483366 17 C 7.215633 4.762436 4.811306 3.914166 4.678147 18 C 6.677820 4.354932 4.269541 3.669999 4.344970 19 C 10.407869 8.932818 8.938989 8.923504 9.256195 20 C 7.403217 5.333025 5.288322 4.936962 5.476375 21 C 8.391773 6.365270 6.524836 6.143534 6.766198 22 C 9.277804 7.445286 7.594960 7.343108 7.880548 23 C 9.278749 7.635904 7.630114 7.537702 7.919528 24 C 8.396141 6.804031 6.609782 6.600680 6.860328 25 C 7.412518 5.606915 5.352683 5.237716 5.549613 26 C 3.204911 2.506327 1.524001 2.531157 3.007154 27 C 3.587840 3.567804 2.536758 3.624012 3.676450 28 C 4.217580 4.697861 3.806900 4.769331 4.685511 29 C 4.521861 5.053484 4.347885 5.121483 5.139294 30 C 4.218856 4.367511 3.843107 4.414575 4.681709 31 C 3.563533 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459646 5.181411 6.616779 7.566029 33 H 1.081521 2.857832 3.534888 4.811593 5.839035 34 H 4.335949 2.641027 1.931134 2.514722 3.078175 35 H 4.880569 2.763628 2.165413 1.093049 2.160093 36 H 8.138725 5.719270 5.869325 4.950118 5.679203 37 H 8.627307 6.511690 6.807070 6.303968 7.043398 38 H 10.116590 8.304775 8.554926 8.274620 8.861838 39 H 8.650842 7.269027 6.959429 7.081222 7.203125 40 H 6.859280 5.126746 4.640934 4.613291 4.772143 41 H 3.896877 3.818955 2.739077 3.875388 3.820021 42 H 5.345477 6.098430 5.430804 6.173394 6.108628 43 H 4.874339 5.044108 4.688132 5.085063 5.398925 44 H 2.738731 1.091277 2.188683 2.812190 4.235757 45 H 3.312568 1.091479 2.178692 2.764583 4.187954 46 H 5.997284 4.197187 2.769113 2.164535 1.091942 47 H 6.785934 4.711034 3.502246 2.169954 1.092060 48 H 5.787802 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024645 2.501997 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315580 5.195904 4.264231 1.438281 2.790015 24 C 5.539748 4.939038 3.765013 2.455297 2.420998 25 C 4.155516 3.758550 2.487137 3.722536 1.400320 26 C 3.861078 6.236529 5.759899 10.323070 6.779285 27 C 4.887445 7.253957 6.587898 10.602158 7.421271 28 C 6.137512 8.538921 7.937884 11.949950 8.802695 29 C 6.574840 8.974086 8.561759 12.972707 9.575967 30 C 5.854060 8.178065 7.946995 12.753231 9.093314 31 C 4.505957 6.812642 6.585397 11.492647 7.752480 32 H 6.796831 8.031572 7.134207 9.002398 7.239964 33 H 5.689144 7.595948 7.198524 11.306319 8.075353 34 H 2.495763 4.251780 3.235775 7.130276 3.835117 35 H 2.120691 4.258424 4.328405 9.804136 5.703483 36 H 3.489000 1.079841 2.209636 6.601192 2.936191 37 H 4.817973 2.735472 2.724587 4.588731 2.160623 38 H 6.862046 5.069062 4.649683 2.673029 3.405687 39 H 6.185232 5.879300 4.636431 2.673536 3.405709 40 H 3.775721 4.026683 2.685355 4.598117 2.150420 41 H 4.926012 7.182854 6.340639 9.870752 6.988756 42 H 7.640073 10.040857 9.639957 13.998110 10.649514 43 H 6.487424 8.717771 8.630203 13.626601 9.850527 44 H 3.344545 5.071127 4.942035 9.817055 6.063132 45 H 2.570082 3.922063 3.504007 8.052617 4.427765 46 H 2.756713 4.791873 4.175185 8.555629 5.069985 47 H 2.695438 4.495015 4.396461 9.427628 5.581921 48 H 3.437629 5.711871 5.399780 10.230788 6.521899 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039272 9.088220 9.051437 7.958899 6.743572 27 C 8.741863 9.660661 9.427674 8.221705 7.128729 28 C 10.123738 11.046651 10.796259 9.572091 8.499417 29 C 10.855955 11.877915 11.756394 10.590662 9.437918 30 C 10.305160 11.424360 11.464035 10.394453 9.156276 31 C 8.941884 10.082112 10.177190 9.156384 7.889047 32 H 8.037861 8.492139 8.202390 7.416430 6.900901 33 H 9.087137 10.060666 10.124573 9.229534 8.163873 34 H 5.159283 6.045116 5.876338 4.760264 3.578616 35 H 6.797747 8.069433 8.394877 7.546074 6.169949 36 H 2.925076 4.245384 5.260860 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330693 9.134854 8.768143 7.507075 6.515302 42 H 11.935343 12.947756 12.800226 11.615183 10.482587 43 H 11.012043 12.183281 12.308779 11.288451 10.018296 44 H 7.008985 8.169736 8.489841 7.733242 6.498562 45 H 5.362480 6.454217 6.740752 6.028580 4.845897 46 H 6.426891 7.412561 7.281949 6.126550 4.895075 47 H 6.781596 7.935091 8.076603 7.110917 5.798668 48 H 7.826548 8.927469 8.917197 7.806489 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538773 5.469503 6.254197 7.026269 7.080662 33 H 3.040247 3.527236 3.895264 3.877541 3.430220 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021555 4.969125 5.020736 4.064977 36 H 7.287522 8.327884 9.606344 10.008028 9.165494 37 H 8.326435 9.167710 10.531456 11.147446 10.472966 38 H 10.061844 10.679254 12.065397 12.865179 12.365002 39 H 8.196424 8.277185 9.579700 10.692807 10.636768 40 H 5.934619 6.204048 7.555311 8.545881 8.357345 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031945 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348273 3.695839 4.802793 5.519161 5.292184 47 H 4.008167 4.731923 5.658274 5.991892 5.437160 48 H 2.668164 3.178419 3.940008 4.283143 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384135 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950611 4.913417 0.000000 35 H 2.795594 7.125434 4.725423 3.519427 0.000000 36 H 7.804264 8.852272 8.521395 5.292203 5.201297 37 H 9.091329 8.502472 9.252855 5.688026 6.804489 38 H 11.009259 9.259748 10.901158 7.068922 8.938575 39 H 9.471125 7.452648 9.514654 5.040302 8.089225 40 H 7.146255 6.508775 7.576433 2.788260 5.628594 41 H 3.371775 5.127292 4.112838 3.184806 4.515876 42 H 3.388295 7.785701 4.639504 6.936892 6.027647 43 H 2.134419 7.874727 3.947430 6.557148 4.532980 44 H 2.797410 5.164551 2.698697 3.628770 2.582697 45 H 4.098317 4.601370 3.800513 2.523085 3.094024 46 H 4.289817 7.314887 6.172581 2.630108 3.062831 47 H 4.443120 8.542948 6.760329 3.901383 2.515376 48 H 3.113499 7.776578 5.645925 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305717 0.000000 38 H 4.709708 2.464662 0.000000 39 H 6.293394 4.959748 4.301510 0.000000 40 H 4.752454 4.297734 4.959514 2.479668 0.000000 41 H 8.259625 8.869284 10.176452 7.457790 5.543081 42 H 11.070237 12.230542 13.939318 11.678431 9.571259 43 H 9.653205 11.094026 13.090621 11.585113 9.263780 44 H 5.957505 7.007687 8.972133 8.262014 6.071068 45 H 4.828172 5.471345 7.275518 6.600922 4.537679 46 H 5.804946 6.862500 8.439990 6.354698 4.010023 47 H 5.388621 6.970172 8.868761 7.527598 5.132653 48 H 6.710728 8.106133 9.919333 8.072236 5.681527 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482467 6.128963 4.755614 4.375892 47 H 4.897003 6.912708 6.021866 4.917780 4.847728 48 H 3.518098 5.185991 4.624886 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120193898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000014 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000043 -0.000003289 -0.000001444 2 9 -0.000001014 -0.000001353 -0.000000271 3 9 0.000001254 0.000003261 0.000001041 4 8 0.000000488 0.000000907 0.000000256 5 7 -0.000002268 0.000000784 0.000001058 6 7 -0.000002206 0.000001483 0.000001311 7 7 -0.000003063 0.000002353 0.000002051 8 7 0.000000710 -0.000000873 -0.000000522 9 7 0.000001219 0.000001255 0.000000134 10 6 -0.000002831 0.000002489 0.000001853 11 6 -0.000002761 0.000001375 0.000001517 12 6 -0.000001468 -0.000000323 0.000000320 13 6 -0.000000127 0.000000008 0.000000103 14 6 0.000000695 -0.000001122 -0.000000738 15 6 0.000002055 -0.000000895 -0.000000996 16 6 0.000000440 -0.000001678 -0.000000862 17 6 0.000000058 -0.000003055 -0.000001344 18 6 0.000000456 -0.000001655 -0.000000926 19 6 0.000001308 0.000000557 0.000000146 20 6 0.000000575 -0.000001107 -0.000000590 21 6 0.000000113 -0.000001583 -0.000000859 22 6 0.000000138 -0.000001073 -0.000000525 23 6 0.000000853 0.000000156 -0.000000261 24 6 0.000001453 0.000000773 -0.000000300 25 6 0.000001155 0.000000065 -0.000000356 26 6 0.000000052 0.000000512 0.000000189 27 6 0.000000646 0.000001669 0.000000521 28 6 0.000000633 0.000002131 0.000000741 29 6 0.000000218 0.000001407 0.000000558 30 6 -0.000000341 0.000000210 0.000000186 31 6 -0.000000453 -0.000000237 0.000000017 32 1 -0.000003078 0.000003171 0.000002325 33 1 -0.000002777 0.000000972 0.000001249 34 1 0.000000521 0.000000634 0.000000099 35 1 0.000000154 -0.000001873 -0.000000896 36 1 -0.000000028 -0.000003707 -0.000001616 37 1 -0.000000410 -0.000002619 -0.000001018 38 1 -0.000000102 -0.000001588 -0.000000622 39 1 0.000001970 0.000001657 0.000000157 40 1 0.000001632 0.000000617 -0.000000227 41 1 0.000000998 0.000002270 0.000000691 42 1 0.000000279 0.000001779 0.000000703 43 1 -0.000000772 -0.000000385 0.000000075 44 1 -0.000002031 -0.000000978 0.000000151 45 1 -0.000001638 -0.000000602 0.000000235 46 1 0.000002517 -0.000000170 -0.000000845 47 1 0.000002533 -0.000001731 -0.000001532 48 1 0.000002202 -0.000000595 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000070 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= 2.36D-11 DEPred=-9.79D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00091 0.00227 0.00292 0.00371 0.00694 Eigenvalues --- 0.00850 0.01003 0.01321 0.01528 0.01651 Eigenvalues --- 0.01759 0.01833 0.01931 0.02096 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02201 0.02206 Eigenvalues --- 0.02209 0.02214 0.02231 0.02234 0.02244 Eigenvalues --- 0.02269 0.02272 0.02292 0.02324 0.02444 Eigenvalues --- 0.02490 0.02815 0.03146 0.03897 0.04568 Eigenvalues --- 0.04929 0.05115 0.05367 0.05489 0.05577 Eigenvalues --- 0.05667 0.06018 0.06662 0.06902 0.07726 Eigenvalues --- 0.07921 0.08458 0.08778 0.09549 0.12736 Eigenvalues --- 0.15321 0.15658 0.15948 0.15980 0.15991 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16013 Eigenvalues --- 0.16036 0.16082 0.16288 0.17233 0.17672 Eigenvalues --- 0.18921 0.20078 0.21988 0.22091 0.22154 Eigenvalues --- 0.22851 0.22983 0.23390 0.23756 0.24169 Eigenvalues --- 0.24647 0.24790 0.24925 0.24955 0.25022 Eigenvalues --- 0.25213 0.25858 0.25977 0.26685 0.27821 Eigenvalues --- 0.28773 0.29433 0.29835 0.30768 0.31687 Eigenvalues --- 0.33249 0.34304 0.34466 0.34610 0.34651 Eigenvalues --- 0.34724 0.34888 0.34995 0.35442 0.35487 Eigenvalues --- 0.35506 0.35526 0.35552 0.35595 0.35681 Eigenvalues --- 0.35732 0.35833 0.36120 0.36359 0.38055 Eigenvalues --- 0.39105 0.39885 0.40397 0.42573 0.42680 Eigenvalues --- 0.43222 0.43867 0.45841 0.46165 0.46743 Eigenvalues --- 0.46964 0.47154 0.47317 0.47523 0.47726 Eigenvalues --- 0.48078 0.49477 0.50462 0.52188 0.52774 Eigenvalues --- 0.53530 0.53820 0.54206 0.56516 0.60133 Eigenvalues --- 0.65056 0.68692 1.30737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.04721709D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53569 0.46431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 -0.00000 0.00000 0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.199604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.944561 6.662027 2 9 0 -2.015801 10.801296 2.890784 3 9 0 2.345727 9.537565 -0.061202 4 8 0 1.107301 8.410614 4.436687 5 7 0 1.135667 11.166821 5.059074 6 7 0 2.180023 10.896453 5.867475 7 7 0 2.709490 12.546066 4.417487 8 7 0 -0.482224 7.355799 6.490058 9 7 0 3.711471 4.228908 12.043223 10 6 0 3.096616 11.747708 5.447577 11 6 0 1.470272 12.146267 4.199443 12 6 0 -0.086463 10.391510 5.136537 13 6 0 -0.045271 9.172127 4.180290 14 6 0 -1.329644 8.305974 4.364292 15 6 0 -1.301552 7.077275 3.445352 16 6 0 -1.462146 7.859045 5.796978 17 6 0 -2.194867 7.254564 8.033982 18 6 0 -0.875721 7.013199 7.768934 19 6 0 2.937665 4.701886 11.323429 20 6 0 0.107754 6.425903 8.697055 21 6 0 -0.142629 6.375329 10.074511 22 6 0 0.779776 5.807974 10.939364 23 6 0 1.975781 5.288836 10.429606 24 6 0 2.242293 5.341833 9.057285 25 6 0 1.310342 5.908267 8.200332 26 6 0 0.058543 9.665424 2.742076 27 6 0 1.172711 9.356780 1.962732 28 6 0 1.261822 9.847916 0.669264 29 6 0 0.281014 10.645966 0.102859 30 6 0 -0.835392 10.960067 0.871446 31 6 0 -0.924254 10.467959 2.162711 32 1 0 4.075266 11.798947 5.903074 33 1 0 0.787109 12.529964 3.453955 34 1 0 0.980999 7.981508 5.302107 35 1 0 -2.195648 8.925369 4.117020 36 1 0 -2.751495 7.049348 8.936261 37 1 0 -1.056507 6.797080 10.478912 38 1 0 0.584918 5.771911 12.005122 39 1 0 3.171401 4.938550 8.670665 40 1 0 1.505989 5.947011 7.135035 41 1 0 1.964449 8.741291 2.369779 42 1 0 0.393636 11.009115 -0.911513 43 1 0 -1.635849 11.580370 0.485833 44 1 0 -0.933731 11.037847 4.901442 45 1 0 -0.172714 10.050772 6.169874 46 1 0 -0.412668 6.478406 3.654106 47 1 0 -2.188562 6.461744 3.609457 48 1 0 -1.281120 7.383881 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825003 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662382 4.225984 4.799450 0.000000 5 N 5.454595 3.842765 5.507807 2.825746 0.000000 6 N 5.983065 5.145356 6.084673 3.062235 1.348069 7 N 7.641368 5.263404 5.407592 4.435013 2.188806 8 N 2.555611 5.213261 7.461663 2.802776 4.380545 9 N 9.344183 12.639821 13.287746 9.062437 10.175841 10 C 7.256681 5.793936 5.982910 4.014408 2.081751 11 C 6.585876 3.959070 5.071966 3.760736 1.345452 12 C 4.073074 2.988926 5.801832 2.416363 1.449383 13 C 4.022422 2.863565 4.882691 1.405013 2.479047 14 C 2.842271 2.978031 5.883040 2.440264 3.839912 15 C 3.722909 3.832236 5.625974 2.926279 5.026780 16 C 1.734531 4.172450 7.185792 2.959168 4.270189 17 C 1.717148 6.250108 9.558299 5.018096 5.937026 18 C 2.539683 6.280590 8.835224 4.121773 5.351784 19 C 8.189206 11.526020 12.383214 8.033188 9.180671 20 C 3.984725 7.574056 9.560231 4.805091 6.063646 21 C 4.697106 8.643141 10.905243 6.122889 7.053158 22 C 6.072068 9.875634 11.720686 7.011833 7.963774 23 C 6.755771 10.156465 11.324557 6.812843 8.006192 24 C 6.293486 9.271614 10.038011 5.661762 7.151279 25 C 4.977500 7.949608 9.082773 4.524156 6.127838 26 C 5.240032 2.369646 3.620210 2.355026 2.963590 27 C 6.417396 3.621397 2.346265 2.649521 3.586774 28 C 7.575371 4.072701 1.343409 4.035244 4.585395 29 C 7.800306 3.615524 2.349150 4.945868 5.056262 30 C 6.866688 2.344419 3.607334 4.794237 4.632931 31 C 5.546929 1.353764 4.062536 3.678430 3.622237 32 H 8.060485 6.868063 6.608913 4.737078 3.123005 33 H 6.736616 3.340922 4.872378 4.247038 2.134493 34 H 4.172164 4.769328 5.748816 0.974185 3.198312 35 H 2.833387 2.248355 6.201323 3.358069 4.124224 36 H 2.453230 7.153052 10.636129 6.081901 6.862666 37 H 4.418209 8.633289 11.409621 6.617706 7.298966 38 H 6.771837 10.729847 12.762318 8.032238 8.812262 39 H 7.120625 9.730668 9.903443 5.851693 7.481923 40 H 4.918032 7.347160 8.085979 3.675510 5.629668 41 H 6.583257 4.511924 2.586328 2.261893 3.715155 42 H 8.832776 4.506222 2.588272 5.988721 6.018587 43 H 7.288769 2.556385 4.508353 5.760335 5.363474 44 H 4.097141 2.295556 6.134617 3.359191 2.079397 45 H 3.530552 3.835712 6.740343 2.707857 2.047267 46 H 4.207386 4.673336 5.547135 2.579954 5.133469 47 H 3.480933 4.402050 6.595013 3.917284 5.940508 48 H 4.618723 3.530176 4.882206 3.304299 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473410 6.435951 0.000000 9 N 9.216364 11.328325 7.629034 0.000000 10 C 1.319505 1.359532 5.760532 10.020627 0.000000 11 C 2.201843 1.320244 5.657538 11.368045 2.088464 12 C 2.434378 3.602291 3.347266 10.005213 3.473904 13 C 3.282046 4.362159 2.970691 10.018695 4.255712 14 C 4.613881 5.856263 2.477869 10.049940 5.710588 15 C 5.707379 6.851363 3.165298 10.352149 6.720546 16 C 4.743017 6.424462 1.301486 8.885932 6.002174 17 C 6.090711 8.070424 2.308050 7.753286 7.407943 18 C 5.294599 7.395847 1.381209 6.860332 6.601797 19 C 8.289398 10.453481 6.488480 1.157837 9.175757 20 C 5.682133 7.908231 2.466498 5.386131 6.914767 21 C 6.598062 8.843896 3.731615 4.830843 7.795106 22 C 7.319656 9.573952 4.876958 3.508104 8.414743 23 C 7.231882 9.452581 5.082731 2.596118 8.233705 24 C 6.405667 8.581781 4.250847 3.508976 7.402371 25 C 5.574995 7.767104 2.869438 4.832544 6.698321 26 C 3.972938 4.258242 4.435557 11.375893 4.570069 27 C 4.316514 4.308022 5.219140 11.591233 4.643500 28 C 5.381814 4.839930 6.567647 12.920564 5.459666 29 C 6.074519 5.303196 7.225236 13.982810 6.140640 30 C 5.835845 5.258896 6.684631 13.812715 6.084574 31 C 4.852362 4.754644 5.348539 12.571405 5.347476 32 H 2.099454 2.151859 6.391935 9.753937 1.080675 33 H 3.230116 2.150396 6.131975 12.297763 3.149647 34 H 3.202219 4.960385 1.985890 8.184139 4.322182 35 H 5.108401 6.104105 3.321247 10.944199 6.143617 36 H 6.966888 8.969704 3.350733 7.705715 8.273204 37 H 6.967448 9.163757 4.068528 5.637038 8.189717 38 H 8.153281 10.391111 5.836388 3.486782 9.220638 39 H 6.658628 8.727954 4.893579 3.488469 7.533826 40 H 5.153446 7.237472 2.520648 5.648570 6.247055 41 H 4.114010 4.384576 4.988236 10.816155 4.448954 42 H 7.011317 6.010295 8.300429 14.993480 6.949076 43 H 6.632547 5.939061 7.431592 14.704118 6.858799 44 H 3.263231 3.972657 4.035473 10.906173 4.128664 45 H 2.518331 4.195766 2.731519 9.136587 3.753641 46 H 5.580339 6.866375 2.969390 9.614887 6.580057 47 H 6.621920 7.852566 3.465369 10.532064 7.697611 48 H 6.029986 6.830434 4.170229 11.310450 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550161 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956698 2.519008 1.506616 2.483366 17 C 7.215655 4.762455 4.811315 3.914166 4.678137 18 C 6.677824 4.354931 4.269541 3.670000 4.344975 19 C 10.407845 8.932794 8.938982 8.923507 9.256216 20 C 7.403210 5.333014 5.288319 4.936964 5.476387 21 C 8.391758 6.365253 6.524829 6.143533 6.766209 22 C 9.277783 7.445265 7.594952 7.343107 7.880563 23 C 9.278730 7.635883 7.630108 7.537704 7.919547 24 C 8.396128 6.804014 6.609779 6.600685 6.860349 25 C 7.412512 5.606904 5.352682 5.237722 5.549631 26 C 3.204915 2.506326 1.524001 2.531156 3.007153 27 C 3.587848 3.567803 2.536758 3.624012 3.676450 28 C 4.217585 4.697860 3.806900 4.769330 4.685510 29 C 4.521862 5.053484 4.347885 5.121483 5.139292 30 C 4.218853 4.367511 3.843107 4.414575 4.681706 31 C 3.563530 3.090530 2.553902 3.112150 3.644758 32 H 3.131930 4.459646 5.181408 6.616778 7.566026 33 H 1.081521 2.857831 3.534896 4.811595 5.839041 34 H 4.335951 2.641022 1.931133 2.514726 3.078184 35 H 4.880567 2.763628 2.165413 1.093049 2.160093 36 H 8.138755 5.719296 5.869335 4.950118 5.679190 37 H 8.627290 6.511673 6.807061 6.303963 7.043403 38 H 10.116565 8.304752 8.554917 8.274618 8.861852 39 H 8.650830 7.269011 6.959427 7.081229 7.203149 40 H 6.859282 5.126740 4.640937 4.613300 4.772163 41 H 3.896889 3.818954 2.739077 3.875388 3.820022 42 H 5.345478 6.098430 5.430804 6.173394 6.108626 43 H 4.874333 5.044108 4.688132 5.085063 5.398923 44 H 2.738727 1.091277 2.188683 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187957 46 H 5.997290 4.197188 2.769112 2.164536 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539750 4.939036 3.765013 2.455297 2.420997 25 C 4.155519 3.758547 2.487137 3.722536 1.400320 26 C 3.861079 6.236535 5.759900 10.323065 6.779284 27 C 4.887446 7.253962 6.587900 10.602158 7.421272 28 C 6.137513 8.538925 7.937885 11.949950 8.802696 29 C 6.574840 8.974090 8.561760 12.972705 9.575967 30 C 5.854061 8.178071 7.946996 12.753225 9.093312 31 C 4.505958 6.812649 6.585397 11.492640 7.752477 32 H 6.796838 8.031609 7.134219 9.002370 7.239964 33 H 5.689147 7.595964 7.198524 11.306296 8.075344 34 H 2.495767 4.251789 3.235779 7.130272 3.835118 35 H 2.120691 4.258424 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817968 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673537 3.405709 40 H 3.775725 4.026678 2.685354 4.598117 2.150420 41 H 4.926013 7.182858 6.340642 9.870754 6.988759 42 H 7.640074 10.040861 9.639958 13.998109 10.649514 43 H 6.487425 8.717777 8.630203 13.626594 9.850524 44 H 3.344546 5.071144 4.942031 9.817028 6.063118 45 H 2.570088 3.922089 3.504006 8.052588 4.427751 46 H 2.756714 4.791865 4.175193 8.555657 5.070002 47 H 2.695437 4.494999 4.396465 9.427655 5.581935 48 H 3.437629 5.711863 5.399785 10.230809 6.521911 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088213 9.051433 7.958899 6.743574 27 C 8.741861 9.660659 9.427674 8.221708 7.128733 28 C 10.123735 11.046648 10.796259 9.572095 8.499422 29 C 10.855950 11.877910 11.756393 10.590665 9.437922 30 C 10.305152 11.424351 11.464030 10.394453 9.156278 31 C 8.941875 10.082103 10.177183 9.156382 7.889048 32 H 8.037858 8.492127 8.202370 7.416411 6.900892 33 H 9.087118 10.060644 10.124554 9.229523 8.163868 34 H 5.159282 6.045114 5.876335 4.760263 3.578617 35 H 6.797741 8.069428 8.394875 7.546076 6.169952 36 H 2.925081 4.245387 5.260858 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330693 9.134855 8.768146 7.507080 6.515307 42 H 11.935338 12.947751 12.800225 11.615187 10.482592 43 H 11.012034 12.183271 12.308772 11.288450 10.018297 44 H 7.008963 8.169711 8.489817 7.733223 6.498549 45 H 5.362460 6.454192 6.740725 6.028557 4.845881 46 H 6.426908 7.412583 7.281975 6.126578 4.895099 47 H 6.781610 7.935110 8.076627 7.110943 5.798689 48 H 7.826557 8.927483 8.917216 7.806511 6.524559 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469488 6.254178 7.026251 7.080647 33 H 3.040259 3.527255 3.895284 3.877554 3.430224 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064978 36 H 7.287530 8.327889 9.606349 10.008035 9.165502 37 H 8.326426 9.167704 10.531450 11.147437 10.472954 38 H 10.061836 10.679250 12.065392 12.865171 12.364991 39 H 8.196426 8.277191 9.579707 10.692812 10.636771 40 H 5.934626 6.204056 7.555320 8.545890 8.357353 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914033 4.965438 4.031946 45 H 3.457133 4.471222 5.688211 6.113001 5.416576 46 H 3.348271 3.695837 4.802790 5.519157 5.292181 47 H 4.008166 4.731923 5.658273 5.991890 5.437158 48 H 2.668164 3.178419 3.940007 4.283140 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950605 4.913422 0.000000 35 H 2.795594 7.125433 4.725420 3.519430 0.000000 36 H 7.804274 8.852321 8.521417 5.292212 5.201298 37 H 9.091317 8.502473 9.252832 5.688023 6.804478 38 H 11.009247 9.259734 10.901130 7.068918 8.938568 39 H 9.471126 7.452623 9.514646 5.040302 8.089229 40 H 7.146262 6.508768 7.576438 2.788264 5.628601 41 H 3.371775 5.127278 4.112860 3.184807 4.515876 42 H 3.388295 7.785681 4.639517 6.936893 6.027648 43 H 2.134419 7.874713 3.947429 6.557148 4.532981 44 H 2.797411 5.164552 2.698689 3.628765 2.582695 45 H 4.098318 4.601372 3.800509 2.523078 3.094026 46 H 4.289815 7.314886 6.172591 2.630120 3.062831 47 H 4.443119 8.542948 6.760333 3.901392 2.515376 48 H 3.113496 7.776572 5.645932 3.730018 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959515 2.479668 0.000000 41 H 8.259630 8.869282 10.176451 7.457797 5.543090 42 H 11.070242 12.230533 13.939310 11.678437 9.571268 43 H 9.653214 11.094013 13.090607 11.585116 9.263787 44 H 5.957529 7.007664 8.972104 8.261997 6.071061 45 H 4.828204 5.471326 7.275492 6.600900 4.537668 46 H 5.804933 6.862511 8.440011 6.354729 4.010049 47 H 5.388600 6.970180 8.868779 7.527626 5.132675 48 H 6.710716 8.106136 9.919345 8.072262 5.681549 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503876 0.000000 45 H 4.552244 7.168348 6.065373 1.778310 0.000000 46 H 3.524319 6.482463 6.128960 4.755613 4.375895 47 H 4.897003 6.912706 6.021864 4.917778 4.847731 48 H 3.518100 5.185988 4.624882 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118869756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000041 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3047 811. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000145 -0.000003264 -0.000001448 2 9 -0.000001039 -0.000001358 -0.000000259 3 9 0.000001230 0.000003285 0.000001052 4 8 0.000000510 0.000000893 0.000000364 5 7 -0.000002468 0.000000830 0.000001035 6 7 -0.000002164 0.000001627 0.000001448 7 7 -0.000003140 0.000002297 0.000002103 8 7 0.000000617 -0.000001056 -0.000000748 9 7 0.000001169 0.000001215 0.000000067 10 6 -0.000002717 0.000002469 0.000001832 11 6 -0.000002740 0.000001282 0.000001442 12 6 -0.000001365 -0.000000403 0.000000247 13 6 -0.000000206 0.000000096 0.000000119 14 6 0.000000793 -0.000001117 -0.000000661 15 6 0.000002024 -0.000000896 -0.000000984 16 6 0.000000367 -0.000001670 -0.000000835 17 6 0.000000034 -0.000002873 -0.000001207 18 6 0.000000461 -0.000001696 -0.000000948 19 6 0.000001224 0.000000683 0.000000100 20 6 0.000000590 -0.000001088 -0.000000600 21 6 0.000000112 -0.000001648 -0.000000800 22 6 0.000000247 -0.000001080 -0.000000604 23 6 0.000000921 0.000000086 -0.000000193 24 6 0.000001334 0.000000763 -0.000000198 25 6 0.000001287 0.000000081 -0.000000356 26 6 0.000000075 0.000000457 0.000000097 27 6 0.000000635 0.000001654 0.000000585 28 6 0.000000634 0.000002130 0.000000716 29 6 0.000000261 0.000001415 0.000000499 30 6 -0.000000351 0.000000182 0.000000241 31 6 -0.000000439 -0.000000251 0.000000015 32 1 -0.000003078 0.000003193 0.000002348 33 1 -0.000002737 0.000000994 0.000001233 34 1 0.000000523 0.000000649 0.000000031 35 1 0.000000158 -0.000001867 -0.000000903 36 1 -0.000000024 -0.000003680 -0.000001586 37 1 -0.000000430 -0.000002574 -0.000001005 38 1 -0.000000102 -0.000001564 -0.000000629 39 1 0.000001952 0.000001626 0.000000140 40 1 0.000001622 0.000000597 -0.000000248 41 1 0.000000990 0.000002307 0.000000699 42 1 0.000000280 0.000001770 0.000000709 43 1 -0.000000801 -0.000000393 0.000000074 44 1 -0.000002030 -0.000000952 0.000000140 45 1 -0.000001648 -0.000000640 0.000000231 46 1 0.000002518 -0.000000156 -0.000000853 47 1 0.000002546 -0.000001736 -0.000001540 48 1 0.000002221 -0.000000618 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000039 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= 1.59D-11 DEPred=-2.20D-11 R=-7.24D-01 Trust test=-7.24D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 Eigenvalues --- 0.00146 0.00186 0.00291 0.00376 0.00687 Eigenvalues --- 0.00834 0.01008 0.01326 0.01437 0.01650 Eigenvalues --- 0.01740 0.01821 0.01927 0.02099 0.02104 Eigenvalues --- 0.02151 0.02161 0.02194 0.02200 0.02202 Eigenvalues --- 0.02211 0.02216 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02291 0.02313 0.02438 Eigenvalues --- 0.02490 0.02812 0.03150 0.03862 0.04548 Eigenvalues --- 0.04904 0.05140 0.05342 0.05448 0.05568 Eigenvalues --- 0.05664 0.06001 0.06668 0.06929 0.07424 Eigenvalues --- 0.07878 0.08485 0.08727 0.09476 0.12697 Eigenvalues --- 0.15279 0.15614 0.15874 0.15971 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16018 0.16086 0.16233 0.17320 0.17777 Eigenvalues --- 0.18939 0.19719 0.21980 0.22042 0.22124 Eigenvalues --- 0.22897 0.22974 0.23405 0.23709 0.24105 Eigenvalues --- 0.24623 0.24779 0.24915 0.24939 0.25018 Eigenvalues --- 0.25212 0.25763 0.25921 0.26425 0.27861 Eigenvalues --- 0.28852 0.29445 0.29762 0.30731 0.31510 Eigenvalues --- 0.33199 0.34298 0.34435 0.34547 0.34632 Eigenvalues --- 0.34755 0.34857 0.34992 0.35424 0.35489 Eigenvalues --- 0.35493 0.35534 0.35549 0.35582 0.35661 Eigenvalues --- 0.35712 0.35823 0.36108 0.36340 0.37672 Eigenvalues --- 0.39182 0.39746 0.40272 0.42469 0.42573 Eigenvalues --- 0.43281 0.43886 0.45842 0.46161 0.46446 Eigenvalues --- 0.46864 0.46956 0.47277 0.47494 0.47745 Eigenvalues --- 0.48059 0.49319 0.50398 0.52030 0.52496 Eigenvalues --- 0.53578 0.54039 0.54176 0.56459 0.60044 Eigenvalues --- 0.65052 0.68131 1.30448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.03528563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75119 0.24881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 -0.00000 0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 0.00000 -0.00000 0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 0.00000 -0.00000 2.08164 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 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 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.327650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.944574 6.662032 2 9 0 -2.015803 10.801293 2.890779 3 9 0 2.345729 9.537561 -0.061200 4 8 0 1.107301 8.410620 4.436691 5 7 0 1.135663 11.166827 5.059074 6 7 0 2.180016 10.896463 5.867480 7 7 0 2.709490 12.546066 4.417484 8 7 0 -0.482224 7.355799 6.490059 9 7 0 3.711469 4.228892 12.043217 10 6 0 3.096611 11.747715 5.447581 11 6 0 1.470272 12.146268 4.199438 12 6 0 -0.086467 10.391515 5.136535 13 6 0 -0.045271 9.172131 4.180291 14 6 0 -1.329643 8.305976 4.364294 15 6 0 -1.301548 7.077274 3.445356 16 6 0 -1.462145 7.859050 5.796981 17 6 0 -2.194864 7.254576 8.033987 18 6 0 -0.875719 7.013204 7.768937 19 6 0 2.937664 4.701874 11.323424 20 6 0 0.107755 6.425903 8.697055 21 6 0 -0.142630 6.375323 10.074511 22 6 0 0.779774 5.807964 10.939362 23 6 0 1.975780 5.288829 10.429603 24 6 0 2.242294 5.341833 9.057283 25 6 0 1.310343 5.908270 8.200331 26 6 0 0.058543 9.665423 2.742075 27 6 0 1.172712 9.356779 1.962733 28 6 0 1.261823 9.847912 0.669264 29 6 0 0.281014 10.645959 0.102856 30 6 0 -0.835393 10.960061 0.871441 31 6 0 -0.924255 10.467956 2.162708 32 1 0 4.075260 11.798955 5.903080 33 1 0 0.787112 12.529962 3.453945 34 1 0 0.980998 7.981513 5.302110 35 1 0 -2.195647 8.925369 4.117020 36 1 0 -2.751491 7.049364 8.936268 37 1 0 -1.056508 6.797071 10.478913 38 1 0 0.584915 5.771895 12.005120 39 1 0 3.171403 4.938552 8.670662 40 1 0 1.505992 5.947019 7.135034 41 1 0 1.964450 8.741292 2.369782 42 1 0 0.393636 11.009107 -0.911517 43 1 0 -1.635850 11.580362 0.485827 44 1 0 -0.933735 11.037851 4.901436 45 1 0 -0.172720 10.050779 6.169872 46 1 0 -0.412662 6.478408 3.654113 47 1 0 -2.188557 6.461742 3.609463 48 1 0 -1.281115 7.383878 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825000 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454587 3.842766 5.507810 2.825745 0.000000 6 N 5.983055 5.145357 6.084680 3.062236 1.348069 7 N 7.641361 5.263407 5.407591 4.435008 2.188806 8 N 2.555611 5.213263 7.461662 2.802777 4.380549 9 N 9.344183 12.639826 13.287744 9.062437 10.175852 10 C 7.256672 5.793939 5.982915 4.014405 2.081751 11 C 6.585870 3.959073 5.071964 3.760731 1.345452 12 C 4.073067 2.988925 5.801833 2.416363 1.449382 13 C 4.022419 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978031 5.883040 2.440264 3.839911 15 C 3.722913 3.832236 5.625973 2.926279 5.026780 16 C 1.734530 4.172450 7.185791 2.959168 4.270188 17 C 1.717148 6.250108 9.558298 5.018094 5.937022 18 C 2.539683 6.280592 8.835222 4.121772 5.351785 19 C 8.189206 11.526025 12.383212 8.033189 9.180681 20 C 3.984725 7.574059 9.560229 4.805090 6.063651 21 C 4.697106 8.643147 10.905243 6.122890 7.053166 22 C 6.072068 9.875640 11.720686 7.011834 7.963784 23 C 6.755771 10.156469 11.324555 6.812843 8.006200 24 C 6.293486 9.271616 10.038006 5.661760 7.151284 25 C 4.977500 7.949608 9.082769 4.524154 6.127841 26 C 5.240030 2.369646 3.620210 2.355026 2.963593 27 C 6.417395 3.621397 2.346265 2.649522 3.586777 28 C 7.575370 4.072701 1.343409 4.035244 4.585398 29 C 7.800306 3.615524 2.349150 4.945868 5.056265 30 C 6.866687 2.344419 3.607334 4.794238 4.632934 31 C 5.546927 1.353764 4.062536 3.678430 3.622239 32 H 8.060474 6.868066 6.608920 4.737076 3.123005 33 H 6.736613 3.340926 4.872371 4.247033 2.134494 34 H 4.172161 4.769328 5.748816 0.974185 3.198314 35 H 2.833387 2.248355 6.201322 3.358069 4.124225 36 H 2.453230 7.153051 10.636127 6.081898 6.862660 37 H 4.418208 8.633297 11.409623 6.617708 7.298975 38 H 6.771836 10.729855 12.762319 8.032239 8.812274 39 H 7.120625 9.730667 9.903436 5.851691 7.481926 40 H 4.918032 7.347157 8.085972 3.675505 5.629667 41 H 6.583256 4.511924 2.586328 2.261893 3.715157 42 H 8.832775 4.506222 2.588272 5.988721 6.018590 43 H 7.288768 2.556385 4.508353 5.760336 5.363476 44 H 4.097136 2.295554 6.134616 3.359190 2.079397 45 H 3.530543 3.835710 6.740344 2.707857 2.047267 46 H 4.207390 4.673336 5.547133 2.579954 5.133468 47 H 3.480940 4.402051 6.595012 3.917284 5.940507 48 H 4.618727 3.530177 4.882205 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473413 6.435952 0.000000 9 N 9.216375 11.328334 7.629034 0.000000 10 C 1.319505 1.359532 5.760533 10.020637 0.000000 11 C 2.201843 1.320244 5.657541 11.368054 2.088464 12 C 2.434378 3.602291 3.347271 10.005224 3.473905 13 C 3.282047 4.362157 2.970693 10.018698 4.255712 14 C 4.613881 5.856261 2.477869 10.049939 5.710587 15 C 5.707379 6.851361 3.165293 10.352141 6.720545 16 C 4.743015 6.424459 1.301486 8.885932 6.002171 17 C 6.090703 8.070418 2.308050 7.753286 7.407935 18 C 5.294597 7.395846 1.381209 6.860332 6.601795 19 C 8.289408 10.453489 6.488480 1.157837 9.175766 20 C 5.682135 7.908233 2.466498 5.386132 6.914768 21 C 6.598068 8.843903 3.731615 4.830843 7.795112 22 C 7.319664 9.573960 4.876959 3.508105 8.414751 23 C 7.231890 9.452587 5.082731 2.596118 8.233712 24 C 6.405672 8.581782 4.250846 3.508976 7.402373 25 C 5.574998 7.767103 2.869437 4.832544 6.698321 26 C 3.972941 4.258241 4.435558 11.375895 4.570072 27 C 4.316519 4.308021 5.219139 11.591232 4.643503 28 C 5.381820 4.839931 6.567647 12.920563 5.459671 29 C 6.074525 5.303199 7.225236 13.982810 6.140646 30 C 5.835849 5.258900 6.684631 13.812717 6.084579 31 C 4.852366 4.754647 5.348540 12.571408 5.347479 32 H 2.099454 2.151859 6.391935 9.753947 1.080675 33 H 3.230116 2.150396 6.131979 12.297773 3.149647 34 H 3.202222 4.960383 1.985889 8.184140 4.322182 35 H 5.108400 6.104106 3.321248 10.944200 6.143617 36 H 6.966878 8.969697 3.350733 7.705715 8.273194 37 H 6.967454 9.163766 4.068530 5.637038 8.189724 38 H 8.153292 10.391123 5.836389 3.486782 9.220649 39 H 6.658633 8.727953 4.893578 3.488468 7.533827 40 H 5.153445 7.237466 2.520646 5.648570 6.247050 41 H 4.114016 4.384573 4.988235 10.816153 4.448956 42 H 7.011323 6.010298 8.300428 14.993480 6.949082 43 H 6.632552 5.939065 7.431593 14.704121 6.858804 44 H 3.263231 3.972658 4.035480 10.906186 4.128664 45 H 2.518330 4.195766 2.731525 9.136601 3.753641 46 H 5.580339 6.866371 2.969384 9.614876 6.580054 47 H 6.621920 7.852564 3.465363 10.532052 7.697609 48 H 6.029988 6.830432 4.170225 11.310442 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956698 2.519008 1.506616 2.483365 17 C 7.215652 4.762453 4.811313 3.914166 4.678138 18 C 6.677824 4.354934 4.269542 3.670000 4.344972 19 C 10.407853 8.932804 8.938985 8.923506 9.256209 20 C 7.403214 5.333020 5.288321 4.936963 5.476382 21 C 8.391766 6.365263 6.524833 6.143533 6.766204 22 C 9.277793 7.445275 7.594956 7.343107 7.880556 23 C 9.278737 7.635892 7.630110 7.537704 7.919540 24 C 8.396130 6.804020 6.609779 6.600683 6.860341 25 C 7.412512 5.606908 5.352682 5.237719 5.549624 26 C 3.204914 2.506327 1.524001 2.531156 3.007153 27 C 3.587846 3.567804 2.536758 3.624012 3.676449 28 C 4.217584 4.697861 3.806900 4.769330 4.685509 29 C 4.521863 5.053484 4.347885 5.121483 5.139292 30 C 4.218855 4.367511 3.843107 4.414575 4.681706 31 C 3.563532 3.090530 2.553902 3.112150 3.644758 32 H 3.131930 4.459647 5.181408 6.616777 7.566025 33 H 1.081521 2.857832 3.534894 4.811595 5.839040 34 H 4.335949 2.641024 1.931134 2.514724 3.078181 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138751 5.719292 5.869334 4.950118 5.679192 37 H 8.627301 6.511683 6.807066 6.303964 7.043400 38 H 10.116578 8.304764 8.554921 8.274619 8.861846 39 H 8.650830 7.269015 6.959427 7.081226 7.203141 40 H 6.859277 5.126741 4.640934 4.613296 4.772157 41 H 3.896885 3.818955 2.739077 3.875387 3.820020 42 H 5.345479 6.098430 5.430804 6.173393 6.108625 43 H 4.874336 5.044108 4.688132 5.085063 5.398923 44 H 2.738729 1.091277 2.188683 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997287 4.197188 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861079 6.236534 5.759900 10.323067 6.779284 27 C 4.887445 7.253961 6.587899 10.602157 7.421271 28 C 6.137512 8.538924 7.937885 11.949949 8.802695 29 C 6.574840 8.974090 8.561760 12.972705 9.575967 30 C 5.854061 8.178071 7.946996 12.753227 9.093313 31 C 4.505958 6.812648 6.585398 11.492643 7.752478 32 H 6.796835 8.031600 7.134215 9.002378 7.239964 33 H 5.689147 7.595964 7.198526 11.306305 8.075349 34 H 2.495764 4.251786 3.235777 7.130273 3.835117 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817970 2.735476 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636431 2.673537 3.405709 40 H 3.775723 4.026680 2.685355 4.598117 2.150420 41 H 4.926012 7.182857 6.340640 9.870752 6.988757 42 H 7.640074 10.040860 9.639957 13.998109 10.649513 43 H 6.487425 8.717777 8.630203 13.626596 9.850526 44 H 3.344547 5.071144 4.942036 9.817040 6.063126 45 H 2.570086 3.922084 3.504009 8.052601 4.427759 46 H 2.756713 4.791865 4.175189 8.555647 5.069996 47 H 2.695436 4.495001 4.396461 9.427644 5.581928 48 H 3.437629 5.711864 5.399782 10.230802 6.521906 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039269 9.088216 9.051434 7.958897 6.743572 27 C 8.741862 9.660660 9.427673 8.221705 7.128730 28 C 10.123736 11.046649 10.796258 9.572091 8.499418 29 C 10.855952 11.877913 11.756393 10.590662 9.437919 30 C 10.305156 11.424355 11.464032 10.394452 9.156277 31 C 8.941880 10.082108 10.177186 9.156382 7.889047 32 H 8.037861 8.492134 8.202376 7.416413 6.900891 33 H 9.087128 10.060655 10.124561 9.229526 8.163869 34 H 5.159282 6.045115 5.876336 4.760262 3.578616 35 H 6.797744 8.069430 8.394876 7.546075 6.169951 36 H 2.925079 4.245385 5.260859 5.279034 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145560 1.083807 41 H 8.330693 9.134854 8.768144 7.507076 6.515303 42 H 11.935340 12.947753 12.800225 11.615184 10.482589 43 H 11.012038 12.183275 12.308775 11.288449 10.018296 44 H 7.008975 8.169724 8.489828 7.733230 6.498554 45 H 5.362471 6.454205 6.740737 6.028566 4.845887 46 H 6.426901 7.412574 7.281966 6.126568 4.895090 47 H 6.781602 7.935101 8.076617 7.110933 5.798681 48 H 7.826553 8.927478 8.917209 7.806503 6.524553 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469492 6.254185 7.026258 7.080653 33 H 3.040256 3.527250 3.895278 3.877551 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064978 36 H 7.287529 8.327888 9.606347 10.008034 9.165501 37 H 8.326431 9.167707 10.531453 11.147442 10.472960 38 H 10.061840 10.679252 12.065395 12.865175 12.364996 39 H 8.196423 8.277186 9.579702 10.692808 10.636768 40 H 5.934621 6.204050 7.555314 8.545884 8.357348 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348270 3.695835 4.802789 5.519157 5.292180 47 H 4.008166 4.731922 5.658272 5.991890 5.437158 48 H 2.668164 3.178418 3.940007 4.283140 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950605 4.913420 0.000000 35 H 2.795594 7.125432 4.725422 3.519429 0.000000 36 H 7.804273 8.852309 8.521416 5.292209 5.201299 37 H 9.091323 8.502478 9.252846 5.688024 6.804482 38 H 11.009253 9.259743 10.901144 7.068920 8.938571 39 H 9.471124 7.452624 9.514646 5.040301 8.089228 40 H 7.146257 6.508763 7.576433 2.788260 5.628598 41 H 3.371775 5.127282 4.112853 3.184806 4.515876 42 H 3.388295 7.785689 4.639514 6.936893 6.027647 43 H 2.134419 7.874718 3.947431 6.557148 4.532981 44 H 2.797410 5.164552 2.698692 3.628766 2.582695 45 H 4.098317 4.601372 3.800511 2.523081 3.094024 46 H 4.289814 7.314883 6.172587 2.630115 3.062831 47 H 4.443119 8.542946 6.760332 3.901389 2.515377 48 H 3.113496 7.776573 5.645931 3.730015 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752449 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869284 10.176452 7.457792 5.543083 42 H 11.070242 12.230538 13.939314 11.678432 9.571262 43 H 9.653214 11.094020 13.090614 11.585113 9.263783 44 H 5.957528 7.007678 8.972119 8.262002 6.071063 45 H 4.828198 5.471338 7.275505 6.600908 4.537671 46 H 5.804935 6.862506 8.440002 6.354719 4.010040 47 H 5.388603 6.970174 8.868770 7.527617 5.132668 48 H 6.710718 8.106134 9.919340 8.072253 5.681541 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524317 6.482463 6.128960 4.755613 4.375894 47 H 4.897001 6.912706 6.021864 4.917779 4.847729 48 H 3.518099 5.185988 4.624882 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118730741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2365 1378. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 624. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 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 0.000000109 -0.000003263 -0.000001478 2 9 -0.000001039 -0.000001375 -0.000000282 3 9 0.000001256 0.000003268 0.000001030 4 8 0.000000452 0.000000924 0.000000314 5 7 -0.000002293 0.000000864 0.000001047 6 7 -0.000002181 0.000001430 0.000001304 7 7 -0.000003198 0.000002452 0.000002144 8 7 0.000000603 -0.000000877 -0.000000742 9 7 0.000001220 0.000001242 0.000000139 10 6 -0.000002780 0.000002445 0.000001863 11 6 -0.000002711 0.000001309 0.000001381 12 6 -0.000001514 -0.000000326 0.000000338 13 6 -0.000000084 0.000000075 0.000000019 14 6 0.000000651 -0.000001123 -0.000000636 15 6 0.000002059 -0.000000912 -0.000001015 16 6 0.000000414 -0.000001746 -0.000000871 17 6 0.000000020 -0.000002965 -0.000001292 18 6 0.000000458 -0.000001689 -0.000000890 19 6 0.000001160 0.000000661 0.000000006 20 6 0.000000617 -0.000001096 -0.000000594 21 6 0.000000104 -0.000001657 -0.000000745 22 6 0.000000283 -0.000001060 -0.000000549 23 6 0.000000892 0.000000128 -0.000000213 24 6 0.000001395 0.000000702 -0.000000183 25 6 0.000001273 0.000000080 -0.000000364 26 6 0.000000080 0.000000495 0.000000171 27 6 0.000000553 0.000001691 0.000000582 28 6 0.000000687 0.000002102 0.000000752 29 6 0.000000214 0.000001414 0.000000526 30 6 -0.000000384 0.000000231 0.000000207 31 6 -0.000000345 -0.000000281 0.000000072 32 1 -0.000003072 0.000003172 0.000002336 33 1 -0.000002768 0.000000967 0.000001281 34 1 0.000000578 0.000000631 0.000000059 35 1 0.000000174 -0.000001900 -0.000000880 36 1 -0.000000037 -0.000003694 -0.000001578 37 1 -0.000000416 -0.000002563 -0.000001011 38 1 -0.000000089 -0.000001533 -0.000000646 39 1 0.000001930 0.000001618 0.000000135 40 1 0.000001607 0.000000566 -0.000000247 41 1 0.000000994 0.000002278 0.000000681 42 1 0.000000282 0.000001784 0.000000692 43 1 -0.000000781 -0.000000377 0.000000066 44 1 -0.000001974 -0.000000978 0.000000195 45 1 -0.000001634 -0.000000612 0.000000205 46 1 0.000002492 -0.000000164 -0.000000855 47 1 0.000002544 -0.000001728 -0.000001543 48 1 0.000002200 -0.000000606 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001381 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 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= 6.82D-12 DEPred=-3.33D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 Eigenvalues --- 0.00141 0.00271 0.00291 0.00368 0.00687 Eigenvalues --- 0.00795 0.00999 0.01326 0.01453 0.01653 Eigenvalues --- 0.01768 0.01833 0.01931 0.02093 0.02102 Eigenvalues --- 0.02151 0.02161 0.02195 0.02201 0.02205 Eigenvalues --- 0.02209 0.02213 0.02229 0.02234 0.02244 Eigenvalues --- 0.02269 0.02271 0.02285 0.02314 0.02435 Eigenvalues --- 0.02490 0.02861 0.03162 0.03870 0.04557 Eigenvalues --- 0.04914 0.05117 0.05295 0.05480 0.05569 Eigenvalues --- 0.05666 0.05996 0.06634 0.06886 0.07547 Eigenvalues --- 0.07864 0.08454 0.08749 0.09494 0.12691 Eigenvalues --- 0.15025 0.15539 0.15933 0.15974 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16028 0.16085 0.16294 0.17219 0.17668 Eigenvalues --- 0.18941 0.19852 0.21965 0.22052 0.22095 Eigenvalues --- 0.22882 0.22951 0.23434 0.23707 0.24118 Eigenvalues --- 0.24630 0.24781 0.24910 0.24945 0.25014 Eigenvalues --- 0.25244 0.25757 0.25922 0.26535 0.27839 Eigenvalues --- 0.28833 0.29425 0.29792 0.30718 0.31380 Eigenvalues --- 0.33236 0.34240 0.34336 0.34561 0.34622 Eigenvalues --- 0.34727 0.34879 0.34993 0.35439 0.35488 Eigenvalues --- 0.35505 0.35522 0.35551 0.35590 0.35666 Eigenvalues --- 0.35710 0.35825 0.36119 0.36281 0.37701 Eigenvalues --- 0.39119 0.39899 0.40343 0.42548 0.42583 Eigenvalues --- 0.43149 0.43783 0.45841 0.46141 0.46638 Eigenvalues --- 0.46937 0.47097 0.47228 0.47534 0.47736 Eigenvalues --- 0.48059 0.49372 0.50433 0.52006 0.52592 Eigenvalues --- 0.53538 0.53940 0.54188 0.56455 0.60103 Eigenvalues --- 0.65043 0.68342 1.30558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.78774923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40908474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.447914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.944548 6.662017 2 9 0 -2.015800 10.801294 2.890790 3 9 0 2.345731 9.537583 -0.061200 4 8 0 1.107304 8.410609 4.436683 5 7 0 1.135663 11.166818 5.059077 6 7 0 2.180029 10.896443 5.867463 7 7 0 2.709471 12.546083 4.417496 8 7 0 -0.482222 7.355790 6.490053 9 7 0 3.711467 4.228918 12.043233 10 6 0 3.096612 11.747710 5.447569 11 6 0 1.470252 12.146281 4.199459 12 6 0 -0.086463 10.391500 5.136541 13 6 0 -0.045268 9.172122 4.180289 14 6 0 -1.329640 8.305965 4.364286 15 6 0 -1.301542 7.077267 3.445343 16 6 0 -1.462145 7.859034 5.796971 17 6 0 -2.194867 7.254555 8.033975 18 6 0 -0.875721 7.013193 7.768929 19 6 0 2.937662 4.701893 11.323436 20 6 0 0.107753 6.425900 8.697052 21 6 0 -0.142610 6.375375 10.074514 22 6 0 0.779794 5.808023 10.939370 23 6 0 1.975778 5.288840 10.429609 24 6 0 2.242271 5.341788 9.057283 25 6 0 1.310320 5.908219 8.200327 26 6 0 0.058546 9.665425 2.742077 27 6 0 1.172715 9.356787 1.962733 28 6 0 1.261826 9.847929 0.669267 29 6 0 0.281016 10.645980 0.102865 30 6 0 -0.835390 10.960076 0.871453 31 6 0 -0.924252 10.467962 2.162716 32 1 0 4.075267 11.798947 5.903055 33 1 0 0.787078 12.529987 3.453986 34 1 0 0.981005 7.981502 5.302103 35 1 0 -2.195645 8.925358 4.117012 36 1 0 -2.751496 7.049336 8.936253 37 1 0 -1.056471 6.797164 10.478916 38 1 0 0.584952 5.771998 12.005133 39 1 0 3.171363 4.938469 8.670661 40 1 0 1.505952 5.946927 7.135025 41 1 0 1.964453 8.741297 2.369777 42 1 0 0.393638 11.009134 -0.911506 43 1 0 -1.635848 11.580379 0.485843 44 1 0 -0.933735 11.037835 4.901450 45 1 0 -0.172710 10.050758 6.169876 46 1 0 -0.412659 6.478399 3.654101 47 1 0 -2.188554 6.461736 3.609443 48 1 0 -1.281104 7.383876 2.397156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824997 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662383 4.225984 4.799450 0.000000 5 N 5.454594 3.842758 5.507804 2.825750 0.000000 6 N 5.983073 5.145348 6.084653 3.062228 1.348069 7 N 7.641367 5.263393 5.407597 4.435026 2.188806 8 N 2.555611 5.213257 7.461665 2.802778 4.380545 9 N 9.344182 12.639815 13.287755 9.062439 10.175836 10 C 7.256686 5.793926 5.982894 4.014409 2.081750 11 C 6.585870 3.959061 5.071980 3.760751 1.345452 12 C 4.073071 2.988924 5.801832 2.416363 1.449383 13 C 4.022421 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883040 2.440264 3.839913 15 C 3.722911 3.832241 5.625976 2.926277 5.026781 16 C 1.734530 4.172447 7.185792 2.959170 4.270190 17 C 1.717148 6.250102 9.558300 5.018098 5.937023 18 C 2.539682 6.280584 8.835226 4.121774 5.351781 19 C 8.189204 11.526014 12.383223 8.033190 9.180667 20 C 3.984725 7.574050 9.560235 4.805093 6.063643 21 C 4.697107 8.643118 10.905233 6.122876 7.053121 22 C 6.072069 9.875613 11.720679 7.011822 7.963741 23 C 6.755770 10.156458 11.324564 6.812845 8.006187 24 C 6.293483 9.271623 10.038034 5.661780 7.151307 25 C 4.977497 7.949619 9.082796 4.524178 6.127872 26 C 5.240030 2.369646 3.620210 2.355026 2.963587 27 C 6.417395 3.621397 2.346265 2.649521 3.586772 28 C 7.575369 4.072701 1.343409 4.035243 4.585391 29 C 7.800304 3.615523 2.349151 4.945868 5.056256 30 C 6.866684 2.344419 3.607334 4.794237 4.632925 31 C 5.546925 1.353764 4.062536 3.678430 3.622231 32 H 8.060493 6.868053 6.608888 4.737076 3.123005 33 H 6.736604 3.340912 4.872413 4.247060 2.134493 34 H 4.172168 4.769328 5.748816 0.974185 3.198314 35 H 2.833387 2.248355 6.201320 3.358069 4.124225 36 H 2.453232 7.153046 10.636130 6.081902 6.862664 37 H 4.418211 8.633251 11.409597 6.617681 7.298902 38 H 6.771839 10.729817 12.762302 8.032220 8.812210 39 H 7.120622 9.730688 9.903480 5.851723 7.481974 40 H 4.918026 7.347186 8.086018 3.675554 5.629737 41 H 6.583258 4.511924 2.586328 2.261893 3.715156 42 H 8.832773 4.506222 2.588272 5.988721 6.018582 43 H 7.288765 2.556385 4.508353 5.760335 5.363466 44 H 4.097132 2.295555 6.134619 3.359191 2.079396 45 H 3.530553 3.835713 6.740342 2.707856 2.047268 46 H 4.207385 4.673342 5.547143 2.579953 5.133472 47 H 3.480936 4.402052 6.595013 3.917283 5.940509 48 H 4.618726 3.530184 4.882203 3.304292 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473413 6.435957 0.000000 9 N 9.216362 11.328331 7.629034 0.000000 10 C 1.319505 1.359532 5.760537 10.020632 0.000000 11 C 2.201843 1.320244 5.657541 11.368045 2.088464 12 C 2.434379 3.602291 3.347261 10.005203 3.473905 13 C 3.282040 4.362164 2.970690 10.018693 4.255710 14 C 4.613880 5.856266 2.477869 10.049940 5.710588 15 C 5.707373 6.851369 3.165299 10.352152 6.720544 16 C 4.743021 6.424465 1.301486 8.885932 6.002179 17 C 6.090718 8.070423 2.308051 7.753284 7.407948 18 C 5.294602 7.395849 1.381209 6.860331 6.601803 19 C 8.289397 10.453487 6.488480 1.157837 9.175763 20 C 5.682135 7.908235 2.466498 5.386131 6.914773 21 C 6.598029 8.843860 3.731610 4.830843 7.795074 22 C 7.319626 9.573920 4.876955 3.508104 8.414714 23 C 7.231882 9.452587 5.082731 2.596118 8.233712 24 C 6.405702 8.581828 4.250851 3.508976 7.402417 25 C 5.575036 7.767153 2.869444 4.832544 6.698371 26 C 3.972925 4.258242 4.435557 11.375893 4.570059 27 C 4.316496 4.308027 5.219141 11.591237 4.643488 28 C 5.381795 4.839931 6.567648 12.920570 5.459650 29 C 6.074501 5.303190 7.225237 13.982812 6.140623 30 C 5.835830 5.258886 6.684630 13.812714 6.084558 31 C 4.852350 4.754636 5.348537 12.571403 5.347463 32 H 2.099454 2.151859 6.391941 9.753946 1.080675 33 H 3.230116 2.150396 6.131977 12.297762 3.149647 34 H 3.202213 4.960396 1.985893 8.184140 4.322185 35 H 5.108402 6.104105 3.321247 10.944199 6.143617 36 H 6.966896 8.969702 3.350733 7.705710 8.273210 37 H 6.967390 9.163689 4.068520 5.637038 8.189656 38 H 8.153232 10.391056 5.836383 3.486781 9.220587 39 H 6.658687 8.728032 4.893585 3.488469 7.533902 40 H 5.153524 7.237561 2.520659 5.648571 6.247143 41 H 4.113993 4.384588 4.988238 10.816162 4.448945 42 H 7.011298 6.010288 8.300429 14.993484 6.949057 43 H 6.632534 5.939047 7.431591 14.704115 6.858783 44 H 3.263234 3.972653 4.035465 10.906159 4.128664 45 H 2.518336 4.195766 2.731513 9.136573 3.753644 46 H 5.580333 6.866387 2.969390 9.614890 6.580058 47 H 6.621917 7.852571 3.465373 10.532071 7.697610 48 H 6.029975 6.830436 4.170228 11.310452 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338082 1.550161 0.000000 14 C 4.755480 2.547807 1.560030 0.000000 15 C 5.826356 3.914167 2.550840 1.534582 0.000000 16 C 5.434287 2.956696 2.519007 1.506616 2.483366 17 C 7.215649 4.762449 4.811313 3.914166 4.678140 18 C 6.677821 4.354923 4.269539 3.670000 4.344977 19 C 10.407845 8.932784 8.938980 8.923507 9.256219 20 C 7.403209 5.333005 5.288317 4.936964 5.476389 21 C 8.391719 6.365218 6.524811 6.143527 6.766216 22 C 9.277750 7.445233 7.594937 7.343103 7.880569 23 C 9.278730 7.635873 7.630106 7.537704 7.919550 24 C 8.396165 6.804029 6.609792 6.600690 6.860347 25 C 7.412552 5.606924 5.352699 5.237727 5.549628 26 C 3.204921 2.506326 1.524001 2.531157 3.007156 27 C 3.587861 3.567803 2.536758 3.624012 3.676451 28 C 4.217596 4.697860 3.806900 4.769330 4.685512 29 C 4.521865 5.053483 4.347885 5.121483 5.139296 30 C 4.218850 4.367511 3.843107 4.414575 4.681711 31 C 3.563527 3.090529 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181404 6.616778 7.566022 33 H 1.081521 2.857830 3.534908 4.811601 5.839055 34 H 4.335962 2.641020 1.931134 2.514728 3.078184 35 H 4.880567 2.763631 2.165413 1.093049 2.160092 36 H 8.138748 5.719289 5.869334 4.950119 5.679193 37 H 8.627222 6.511616 6.807030 6.303951 7.043412 38 H 10.116510 8.304706 8.554893 8.274611 8.861861 39 H 8.650894 7.269043 6.959452 7.081238 7.203144 40 H 6.859359 5.126788 4.640973 4.613311 4.772153 41 H 3.896908 3.818954 2.739077 3.875388 3.820021 42 H 5.345481 6.098429 5.430804 6.173394 6.108629 43 H 4.874325 5.044107 4.688132 5.085063 5.398928 44 H 2.738722 1.091277 2.188682 2.812187 4.235755 45 H 3.312565 1.091479 2.178692 2.764588 4.187957 46 H 5.997304 4.197189 2.769114 2.164536 1.091942 47 H 6.785943 4.711035 3.502246 2.169954 1.092060 48 H 5.787811 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609046 5.702500 0.000000 20 C 3.595682 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024652 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455081 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539752 4.939031 3.765012 2.455297 2.420997 25 C 4.155522 3.758542 2.487136 3.722536 1.400320 26 C 3.861078 6.236533 5.759899 10.323065 6.779283 27 C 4.887446 7.253962 6.587901 10.602162 7.421274 28 C 6.137513 8.538925 7.937886 11.949955 8.802699 29 C 6.574840 8.974088 8.561759 12.972707 9.575967 30 C 5.854060 8.178067 7.946993 12.753224 9.093310 31 C 4.505956 6.812645 6.585394 11.492637 7.752474 32 H 6.796844 8.031619 7.134228 9.002380 7.239974 33 H 5.689146 7.595952 7.198518 11.306295 8.075340 34 H 2.495771 4.251792 3.235782 7.130273 3.835120 35 H 2.120691 4.258424 4.328403 9.804133 5.703481 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817961 2.735488 2.724586 4.588733 2.160623 38 H 6.862040 5.069070 4.649683 2.673028 3.405687 39 H 6.185240 5.879290 4.636430 2.673536 3.405709 40 H 3.775730 4.026669 2.685353 4.598118 2.150419 41 H 4.926014 7.182860 6.340645 9.870761 6.988763 42 H 7.640073 10.040859 9.639957 13.998112 10.649514 43 H 6.487423 8.717772 8.630199 13.626591 9.850521 44 H 3.344540 5.071131 4.942018 9.817014 6.063104 45 H 2.570088 3.922083 3.503997 8.052573 4.427739 46 H 2.756713 4.791865 4.175193 8.555660 5.070004 47 H 2.695439 4.495006 4.396471 9.427662 5.581942 48 H 3.437629 5.711866 5.399786 10.230811 6.521912 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386993 0.000000 26 C 8.039249 9.088199 9.051433 7.958914 6.743592 27 C 8.741848 9.660649 9.427678 8.221728 7.128754 28 C 10.123722 11.046638 10.796263 9.572115 8.499443 29 C 10.855934 11.877897 11.756394 10.590683 9.437941 30 C 10.305133 11.424335 11.464028 10.394468 9.156295 31 C 8.941856 10.082086 10.177181 9.156395 7.889063 32 H 8.037829 8.492101 8.202380 7.416463 6.900946 33 H 9.087077 10.060608 10.124552 9.229557 8.163905 34 H 5.159270 6.045103 5.876336 4.760279 3.578638 35 H 6.797734 8.069422 8.394874 7.546081 6.169958 36 H 2.925089 4.245391 5.260854 5.279022 4.282766 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409048 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134847 8.768152 7.507102 6.515330 42 H 11.935323 12.947738 12.800228 11.615205 10.482611 43 H 11.012014 12.183253 12.308769 11.288463 10.018312 44 H 7.008923 8.169675 8.489803 7.733233 6.498563 45 H 5.362419 6.454156 6.740711 6.028569 4.845899 46 H 6.426915 7.412590 7.281977 6.126574 4.895092 47 H 6.781629 7.935128 8.076634 7.110938 5.798682 48 H 7.826562 8.927487 8.917217 7.806509 6.524556 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538749 5.469470 6.254156 7.026228 7.080627 33 H 3.040278 3.527286 3.895315 3.877575 3.430233 34 H 3.200041 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064976 36 H 7.287529 8.327890 9.606349 10.008033 9.165498 37 H 8.326395 9.167678 10.531423 11.147407 10.472921 38 H 10.061813 10.679231 12.065373 12.865148 12.364965 39 H 8.196454 8.277224 9.579741 10.692844 10.636798 40 H 5.934661 6.204096 7.555359 8.545925 8.357385 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457133 4.471222 5.688210 6.113001 5.416576 46 H 3.348277 3.695843 4.802798 5.519166 5.292189 47 H 4.008167 4.731923 5.658273 5.991891 5.437159 48 H 2.668164 3.178416 3.940007 4.283143 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384109 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434888 4.950605 4.913437 0.000000 35 H 2.795593 7.125433 4.725420 3.519433 0.000000 36 H 7.804270 8.852332 8.521402 5.292215 5.201299 37 H 9.091283 8.502415 9.252761 5.688001 6.804465 38 H 11.009221 9.259685 10.901073 7.068902 8.938559 39 H 9.471151 7.452707 9.514707 5.040328 8.089238 40 H 7.146293 6.508861 7.576511 2.788309 5.628612 41 H 3.371774 5.127262 4.112894 3.184807 4.515875 42 H 3.388295 7.785656 4.639537 6.936893 6.027645 43 H 2.134419 7.874693 3.947429 6.557148 4.532979 44 H 2.797411 5.164552 2.698679 3.628763 2.582696 45 H 4.098318 4.601377 3.800505 2.523075 3.094033 46 H 4.289822 7.314883 6.172612 2.630120 3.062831 47 H 4.443120 8.542946 6.760341 3.901395 2.515374 48 H 3.113501 7.776561 5.645948 3.730015 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305756 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293374 4.959749 4.301511 0.000000 40 H 4.752430 4.297734 4.959515 2.479669 0.000000 41 H 8.259632 8.869260 10.176435 7.457833 5.543132 42 H 11.070241 12.230503 13.939288 11.678470 9.571303 43 H 9.653209 11.093977 13.090580 11.585141 9.263817 44 H 5.957517 7.007601 8.972054 8.262024 6.071101 45 H 4.828199 5.471264 7.275442 6.600927 4.537714 46 H 5.804934 6.862521 8.440021 6.354720 4.010032 47 H 5.388607 6.970207 8.868804 7.527614 5.132653 48 H 6.710720 8.106142 9.919351 8.072258 5.681541 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524324 6.482472 6.128969 4.755613 4.375894 47 H 4.897002 6.912707 6.021866 4.917777 4.847733 48 H 3.518094 5.185991 4.624889 4.443374 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118725987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000053 0.000002 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000047 -0.000003223 -0.000001370 2 9 -0.000001059 -0.000001369 -0.000000255 3 9 0.000001133 0.000003310 0.000001119 4 8 0.000000548 0.000000959 0.000000326 5 7 -0.000002463 0.000000788 0.000001096 6 7 -0.000002173 0.000001661 0.000001427 7 7 -0.000003203 0.000002164 0.000002058 8 7 0.000000642 -0.000001134 -0.000000591 9 7 0.000001147 0.000001201 0.000000034 10 6 -0.000002751 0.000002501 0.000001903 11 6 -0.000002732 0.000001290 0.000001404 12 6 -0.000001245 -0.000000272 0.000000240 13 6 -0.000000209 -0.000000051 0.000000168 14 6 0.000000867 -0.000001116 -0.000000708 15 6 0.000001962 -0.000000862 -0.000000987 16 6 0.000000403 -0.000001719 -0.000000803 17 6 0.000000183 -0.000002892 -0.000001261 18 6 0.000000449 -0.000001686 -0.000000915 19 6 0.000001233 0.000000721 0.000000143 20 6 0.000000570 -0.000001040 -0.000000709 21 6 0.000000153 -0.000001718 -0.000000825 22 6 0.000000144 -0.000001042 -0.000000682 23 6 0.000001025 0.000000018 -0.000000262 24 6 0.000001268 0.000000818 -0.000000145 25 6 0.000001277 0.000000143 -0.000000288 26 6 0.000000069 0.000000450 0.000000094 27 6 0.000000728 0.000001595 0.000000566 28 6 0.000000700 0.000002139 0.000000572 29 6 0.000000283 0.000001409 0.000000521 30 6 -0.000000339 0.000000151 0.000000302 31 6 -0.000000561 -0.000000123 -0.000000123 32 1 -0.000003051 0.000003195 0.000002359 33 1 -0.000002732 0.000001007 0.000001199 34 1 0.000000453 0.000000634 0.000000065 35 1 0.000000145 -0.000001790 -0.000000919 36 1 -0.000000063 -0.000003662 -0.000001628 37 1 -0.000000437 -0.000002610 -0.000000983 38 1 -0.000000112 -0.000001581 -0.000000608 39 1 0.000001957 0.000001638 0.000000135 40 1 0.000001656 0.000000593 -0.000000250 41 1 0.000000990 0.000002313 0.000000715 42 1 0.000000280 0.000001760 0.000000723 43 1 -0.000000793 -0.000000409 0.000000084 44 1 -0.000002092 -0.000000936 0.000000130 45 1 -0.000001639 -0.000000711 0.000000277 46 1 0.000002564 -0.000000155 -0.000000831 47 1 0.000002554 -0.000001739 -0.000001531 48 1 0.000002227 -0.000000619 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001383 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 0.000000061 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= -9.09D-12 DEPred=-2.45D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00235 0.00294 0.00377 0.00680 Eigenvalues --- 0.00839 0.01008 0.01326 0.01437 0.01647 Eigenvalues --- 0.01752 0.01824 0.01928 0.02097 0.02103 Eigenvalues --- 0.02151 0.02161 0.02195 0.02201 0.02206 Eigenvalues --- 0.02210 0.02215 0.02229 0.02234 0.02243 Eigenvalues --- 0.02269 0.02274 0.02289 0.02315 0.02443 Eigenvalues --- 0.02490 0.02852 0.03159 0.03837 0.04560 Eigenvalues --- 0.04942 0.05118 0.05344 0.05505 0.05573 Eigenvalues --- 0.05667 0.05998 0.06670 0.06904 0.07502 Eigenvalues --- 0.07870 0.08459 0.08736 0.09510 0.12778 Eigenvalues --- 0.15113 0.15564 0.15938 0.15979 0.15990 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16041 0.16078 0.16288 0.17317 0.17737 Eigenvalues --- 0.18914 0.19880 0.21955 0.22052 0.22092 Eigenvalues --- 0.22877 0.22971 0.23411 0.23721 0.24202 Eigenvalues --- 0.24655 0.24753 0.24932 0.24976 0.25016 Eigenvalues --- 0.25172 0.25814 0.25914 0.26514 0.27828 Eigenvalues --- 0.28742 0.29413 0.29800 0.30701 0.31447 Eigenvalues --- 0.33262 0.34324 0.34457 0.34609 0.34623 Eigenvalues --- 0.34758 0.34901 0.34988 0.35445 0.35485 Eigenvalues --- 0.35502 0.35527 0.35552 0.35599 0.35668 Eigenvalues --- 0.35722 0.35830 0.36117 0.36369 0.37882 Eigenvalues --- 0.38970 0.39577 0.40347 0.42565 0.42569 Eigenvalues --- 0.43150 0.43844 0.45843 0.46141 0.46660 Eigenvalues --- 0.46952 0.47230 0.47283 0.47683 0.47754 Eigenvalues --- 0.48080 0.49593 0.50461 0.52089 0.52544 Eigenvalues --- 0.53527 0.53858 0.54213 0.56397 0.60061 Eigenvalues --- 0.65014 0.67919 1.30718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.51774780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43162220D-03 Quartic linear search produced a step of -0.37044. Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86972 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2.09024 A58 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 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0.00000 3.13801 D100 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 0.00000 -0.00000 -0.02020 D106 3.10869 0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.281538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.944553 6.662022 2 9 0 -2.015800 10.801294 2.890785 3 9 0 2.345731 9.537574 -0.061199 4 8 0 1.107303 8.410614 4.436688 5 7 0 1.135662 11.166823 5.059076 6 7 0 2.180024 10.896452 5.867468 7 7 0 2.709477 12.546078 4.417490 8 7 0 -0.482222 7.355795 6.490056 9 7 0 3.711468 4.228908 12.043226 10 6 0 3.096612 11.747713 5.447571 11 6 0 1.470258 12.146277 4.199451 12 6 0 -0.086465 10.391507 5.136539 13 6 0 -0.045269 9.172126 4.180291 14 6 0 -1.329641 8.305970 4.364290 15 6 0 -1.301544 7.077271 3.445349 16 6 0 -1.462145 7.859040 5.796975 17 6 0 -2.194867 7.254558 8.033978 18 6 0 -0.875720 7.013196 7.768932 19 6 0 2.937663 4.701886 11.323431 20 6 0 0.107754 6.425901 8.697053 21 6 0 -0.142616 6.375359 10.074513 22 6 0 0.779788 5.808005 10.939367 23 6 0 1.975779 5.288835 10.429607 24 6 0 2.242277 5.341801 9.057282 25 6 0 1.310327 5.908234 8.200328 26 6 0 0.058546 9.665425 2.742077 27 6 0 1.172714 9.356784 1.962734 28 6 0 1.261826 9.847922 0.669267 29 6 0 0.281017 10.645971 0.102862 30 6 0 -0.835390 10.960070 0.871448 31 6 0 -0.924253 10.467959 2.162713 32 1 0 4.075265 11.798950 5.903061 33 1 0 0.787089 12.529980 3.453971 34 1 0 0.981002 7.981508 5.302107 35 1 0 -2.195645 8.925364 4.117016 36 1 0 -2.751496 7.049338 8.936256 37 1 0 -1.056481 6.797136 10.478915 38 1 0 0.584941 5.771966 12.005129 39 1 0 3.171375 4.938493 8.670661 40 1 0 1.505963 5.946954 7.135027 41 1 0 1.964453 8.741295 2.369780 42 1 0 0.393639 11.009123 -0.911510 43 1 0 -1.635848 11.580372 0.485837 44 1 0 -0.933735 11.037841 4.901444 45 1 0 -0.172714 10.050767 6.169875 46 1 0 -0.412660 6.478404 3.654107 47 1 0 -2.188554 6.461740 3.609451 48 1 0 -1.281108 7.383877 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825001 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662383 4.225984 4.799451 0.000000 5 N 5.454595 3.842761 5.507807 2.825749 0.000000 6 N 5.983070 5.145351 6.084661 3.062230 1.348069 7 N 7.641368 5.263397 5.407593 4.435019 2.188806 8 N 2.555611 5.213259 7.461664 2.802777 4.380546 9 N 9.344182 12.639819 13.287749 9.062437 10.175843 10 C 7.256685 5.793930 5.982899 4.014407 2.081751 11 C 6.585874 3.959064 5.071975 3.760744 1.345452 12 C 4.073073 2.988925 5.801832 2.416363 1.449382 13 C 4.022422 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883040 2.440264 3.839912 15 C 3.722910 3.832238 5.625974 2.926278 5.026780 16 C 1.734530 4.172449 7.185792 2.959169 4.270190 17 C 1.717148 6.250107 9.558300 5.018097 5.937027 18 C 2.539682 6.280588 8.835224 4.121773 5.351784 19 C 8.189205 11.526018 12.383217 8.033189 9.180673 20 C 3.984725 7.574054 9.560232 4.805091 6.063647 21 C 4.697107 8.643128 10.905235 6.122878 7.053136 22 C 6.072069 9.875623 11.720679 7.011825 7.963755 23 C 6.755770 10.156463 11.324560 6.812843 8.006193 24 C 6.293483 9.271622 10.038023 5.661773 7.151302 25 C 4.977497 7.949616 9.082786 4.524170 6.127865 26 C 5.240032 2.369646 3.620210 2.355026 2.963589 27 C 6.417396 3.621397 2.346265 2.649522 3.586774 28 C 7.575371 4.072701 1.343409 4.035244 4.585395 29 C 7.800306 3.615524 2.349150 4.945868 5.056260 30 C 6.866687 2.344419 3.607334 4.794238 4.632928 31 C 5.546928 1.353765 4.062536 3.678430 3.622234 32 H 8.060490 6.868057 6.608896 4.737074 3.123005 33 H 6.736611 3.340917 4.872400 4.247051 2.134494 34 H 4.172165 4.769328 5.748816 0.974185 3.198315 35 H 2.833388 2.248355 6.201321 3.358069 4.124224 36 H 2.453232 7.153051 10.636129 6.081901 6.862667 37 H 4.418210 8.633267 11.409604 6.617688 7.298925 38 H 6.771838 10.729830 12.762306 8.032224 8.812231 39 H 7.120623 9.730682 9.903464 5.851713 7.481962 40 H 4.918028 7.347178 8.086002 3.675539 5.629718 41 H 6.583257 4.511924 2.586328 2.261893 3.715157 42 H 8.832775 4.506222 2.588272 5.988721 6.018585 43 H 7.288768 2.556385 4.508353 5.760336 5.363470 44 H 4.097138 2.295554 6.134618 3.359191 2.079396 45 H 3.530553 3.835712 6.740343 2.707857 2.047267 46 H 4.207384 4.673339 5.547138 2.579953 5.133470 47 H 3.480934 4.402051 6.595012 3.917283 5.940508 48 H 4.618725 3.530180 4.882203 3.304295 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473413 6.435955 0.000000 9 N 9.216368 11.328334 7.629034 0.000000 10 C 1.319505 1.359532 5.760536 10.020636 0.000000 11 C 2.201843 1.320244 5.657541 11.368050 2.088464 12 C 2.434379 3.602291 3.347264 10.005211 3.473905 13 C 3.282042 4.362160 2.970690 10.018694 4.255709 14 C 4.613880 5.856263 2.477869 10.049939 5.710587 15 C 5.707374 6.851365 3.165297 10.352147 6.720543 16 C 4.743019 6.424463 1.301486 8.885932 6.002176 17 C 6.090717 8.070425 2.308050 7.753285 7.407948 18 C 5.294603 7.395849 1.381209 6.860332 6.601802 19 C 8.289403 10.453489 6.488479 1.157837 9.175766 20 C 5.682137 7.908236 2.466498 5.386131 6.914773 21 C 6.598043 8.843875 3.731611 4.830843 7.795087 22 C 7.319639 9.573934 4.876956 3.508104 8.414727 23 C 7.231887 9.452588 5.082731 2.596118 8.233714 24 C 6.405695 8.581815 4.250849 3.508976 7.402406 25 C 5.575027 7.767139 2.869442 4.832544 6.698358 26 C 3.972930 4.258240 4.435557 11.375893 4.570062 27 C 4.316503 4.308023 5.219140 11.591234 4.643491 28 C 5.381803 4.839930 6.567647 12.920566 5.459655 29 C 6.074509 5.303192 7.225236 13.982810 6.140629 30 C 5.835837 5.258890 6.684630 13.812714 6.084564 31 C 4.852355 4.754639 5.348538 12.571404 5.347468 32 H 2.099454 2.151859 6.391939 9.753949 1.080675 33 H 3.230116 2.150396 6.131978 12.297768 3.149647 34 H 3.202216 4.960391 1.985891 8.184139 4.322183 35 H 5.108400 6.104103 3.321247 10.944199 6.143616 36 H 6.966895 8.969706 3.350733 7.705712 8.273211 37 H 6.967410 9.163714 4.068522 5.637039 8.189678 38 H 8.153252 10.391078 5.836384 3.486782 9.220607 39 H 6.658673 8.728010 4.893583 3.488468 7.533881 40 H 5.153503 7.237533 2.520655 5.648570 6.247117 41 H 4.113999 4.384581 4.988236 10.816157 4.448947 42 H 7.011306 6.010290 8.300428 14.993481 6.949064 43 H 6.632540 5.939052 7.431591 14.704117 6.858789 44 H 3.263233 3.972655 4.035470 10.906170 4.128665 45 H 2.518335 4.195766 2.731517 9.136584 3.753644 46 H 5.580334 6.866379 2.969388 9.614884 6.580055 47 H 6.621918 7.852567 3.465370 10.532063 7.697609 48 H 6.029979 6.830433 4.170227 11.310447 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755477 2.547806 1.560029 0.000000 15 C 5.826352 3.914167 2.550840 1.534583 0.000000 16 C 5.434287 2.956697 2.519008 1.506616 2.483365 17 C 7.215654 4.762454 4.811314 3.914166 4.678138 18 C 6.677824 4.354929 4.269540 3.670000 4.344974 19 C 10.407849 8.932792 8.938981 8.923506 9.256215 20 C 7.403212 5.333012 5.288318 4.936963 5.476386 21 C 8.391735 6.365233 6.524817 6.143529 6.766211 22 C 9.277765 7.445247 7.594942 7.343104 7.880564 23 C 9.278734 7.635881 7.630107 7.537704 7.919546 24 C 8.396156 6.804028 6.609788 6.600688 6.860344 25 C 7.412542 5.606921 5.352694 5.237725 5.549625 26 C 3.204918 2.506326 1.524002 2.531156 3.007154 27 C 3.587856 3.567804 2.536758 3.624012 3.676450 28 C 4.217592 4.697860 3.806900 4.769330 4.685510 29 C 4.521864 5.053484 4.347885 5.121483 5.139293 30 C 4.218851 4.367511 3.843107 4.414574 4.681708 31 C 3.563529 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181404 6.616777 7.566021 33 H 1.081521 2.857831 3.534904 4.811599 5.839049 34 H 4.335958 2.641021 1.931133 2.514726 3.078183 35 H 4.880566 2.763629 2.165413 1.093049 2.160093 36 H 8.138754 5.719295 5.869336 4.950119 5.679191 37 H 8.627247 6.511637 6.807040 6.303955 7.043408 38 H 10.116532 8.304725 8.554901 8.274613 8.861855 39 H 8.650876 7.269036 6.959444 7.081234 7.203142 40 H 6.859336 5.126776 4.640961 4.613306 4.772153 41 H 3.896900 3.818954 2.739077 3.875387 3.820021 42 H 5.345480 6.098430 5.430804 6.173393 6.108627 43 H 4.874328 5.044107 4.688132 5.085063 5.398925 44 H 2.738724 1.091277 2.188682 2.812187 4.235754 45 H 3.312566 1.091479 2.178692 2.764586 4.187956 46 H 5.997297 4.197188 2.769113 2.164535 1.091942 47 H 6.785940 4.711035 3.502246 2.169954 1.092060 48 H 5.787808 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539751 4.939032 3.765012 2.455297 2.420997 25 C 4.155520 3.758543 2.487136 3.722536 1.400320 26 C 3.861079 6.236535 5.759900 10.323065 6.779283 27 C 4.887446 7.253962 6.587900 10.602159 7.421272 28 C 6.137513 8.538925 7.937885 11.949952 8.802697 29 C 6.574840 8.974090 8.561759 12.972706 9.575967 30 C 5.854060 8.178070 7.946994 12.753225 9.093311 31 C 4.505957 6.812647 6.585396 11.492639 7.752476 32 H 6.796842 8.031617 7.134226 9.002382 7.239972 33 H 5.689148 7.595960 7.198523 11.306300 8.075345 34 H 2.495768 4.251790 3.235779 7.130272 3.835118 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817963 2.735485 2.724586 4.588733 2.160623 38 H 6.862041 5.069068 4.649683 2.673029 3.405687 39 H 6.185238 5.879292 4.636430 2.673536 3.405709 40 H 3.775728 4.026672 2.685353 4.598118 2.150420 41 H 4.926014 7.182859 6.340643 9.870756 6.988760 42 H 7.640074 10.040860 9.639957 13.998110 10.649514 43 H 6.487424 8.717775 8.630201 13.626592 9.850523 44 H 3.344543 5.071140 4.942026 9.817025 6.063113 45 H 2.570088 3.922087 3.504003 8.052585 4.427747 46 H 2.756712 4.791863 4.175190 8.555654 5.070000 47 H 2.695437 4.495002 4.396466 9.427655 5.581936 48 H 3.437629 5.711864 5.399784 10.230807 6.521909 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039255 9.088204 9.051433 7.958908 6.743585 27 C 8.741851 9.660651 9.427675 8.221719 7.128746 28 C 10.123725 11.046640 10.796261 9.572106 8.499434 29 C 10.855939 11.877901 11.756393 10.590675 9.437933 30 C 10.305140 11.424341 11.464029 10.394463 9.156289 31 C 8.941863 10.082093 10.177182 9.156391 7.889058 32 H 8.037840 8.492112 8.202381 7.416450 6.900932 33 H 9.087095 10.060624 10.124557 9.229549 8.163896 34 H 5.159272 6.045105 5.876335 4.760273 3.578631 35 H 6.797737 8.069424 8.394875 7.546079 6.169955 36 H 2.925087 4.245390 5.260855 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134848 8.768147 7.507092 6.515320 42 H 11.935327 12.947742 12.800226 11.615197 10.482603 43 H 11.012021 12.183260 12.308771 11.288458 10.018307 44 H 7.008941 8.169692 8.489813 7.733235 6.498563 45 H 5.362437 6.454173 6.740722 6.028571 4.845898 46 H 6.426909 7.412583 7.281972 6.126570 4.895090 47 H 6.781619 7.935118 8.076627 7.110935 5.798680 48 H 7.826558 8.927483 8.917214 7.806506 6.524554 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538753 5.469475 6.254163 7.026236 7.080635 33 H 3.040271 3.527275 3.895303 3.877568 3.430231 34 H 3.200040 3.616567 5.002557 5.884004 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287531 8.327890 9.606349 10.008034 9.165501 37 H 8.326406 9.167686 10.531432 11.147417 10.472933 38 H 10.061821 10.679236 12.065378 12.865156 12.364975 39 H 8.196444 8.277211 9.579727 10.692831 10.636788 40 H 5.934649 6.204081 7.555344 8.545911 8.357373 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113002 5.416576 46 H 3.348273 3.695839 4.802794 5.519161 5.292184 47 H 4.008166 4.731922 5.658272 5.991890 5.437158 48 H 2.668163 3.178417 3.940006 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384115 0.000000 33 H 2.974554 4.164678 0.000000 34 H 4.434888 4.950604 4.913432 0.000000 35 H 2.795593 7.125431 4.725420 3.519430 0.000000 36 H 7.804273 8.852330 8.521412 5.292213 5.201300 37 H 9.091295 8.502435 9.252788 5.688006 6.804470 38 H 11.009231 9.259704 10.901097 7.068906 8.938563 39 H 9.471142 7.452684 9.514691 5.040319 8.089235 40 H 7.146282 6.508833 7.576489 2.788295 5.628608 41 H 3.371774 5.127266 4.112881 3.184807 4.515875 42 H 3.388295 7.785665 4.639530 6.936893 6.027646 43 H 2.134419 7.874701 3.947430 6.557148 4.532979 44 H 2.797411 5.164553 2.698684 3.628764 2.582694 45 H 4.098318 4.601376 3.800507 2.523077 3.094029 46 H 4.289818 7.314881 6.172603 2.630118 3.062831 47 H 4.443119 8.542944 6.760338 3.901393 2.515376 48 H 3.113498 7.776563 5.645942 3.730015 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305749 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293378 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259631 8.869265 10.176439 7.457818 5.543116 42 H 11.070242 12.230514 13.939295 11.678457 9.571289 43 H 9.653213 11.093991 13.090591 11.585132 9.263806 44 H 5.957526 7.007627 8.972076 8.262020 6.071092 45 H 4.828204 5.471288 7.275463 6.600924 4.537704 46 H 5.804931 6.862515 8.440014 6.354718 4.010033 47 H 5.388602 6.970195 8.868792 7.527613 5.132656 48 H 6.710717 8.106138 9.919347 8.072255 5.681540 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524321 6.482467 6.128964 4.755612 4.375894 47 H 4.897002 6.912706 6.021864 4.917776 4.847732 48 H 3.518096 5.185989 4.624885 4.443372 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118324521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1107 589. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000093 -0.000003231 -0.000001442 2 9 -0.000001014 -0.000001393 -0.000000296 3 9 0.000001227 0.000003281 0.000001065 4 8 0.000000513 0.000000981 0.000000270 5 7 -0.000002193 0.000000843 0.000001035 6 7 -0.000002219 0.000001483 0.000001344 7 7 -0.000003218 0.000002396 0.000002015 8 7 0.000000656 -0.000001084 -0.000000647 9 7 0.000001269 0.000001190 0.000000182 10 6 -0.000002860 0.000002439 0.000001967 11 6 -0.000002654 0.000001362 0.000001392 12 6 -0.000001517 -0.000000285 0.000000323 13 6 -0.000000073 0.000000027 0.000000013 14 6 0.000000609 -0.000001203 -0.000000695 15 6 0.000002069 -0.000000898 -0.000001018 16 6 0.000000339 -0.000001638 -0.000000924 17 6 0.000000161 -0.000002878 -0.000001325 18 6 0.000000415 -0.000001721 -0.000000828 19 6 0.000000951 0.000000799 -0.000000172 20 6 0.000000600 -0.000001059 -0.000000680 21 6 0.000000115 -0.000001699 -0.000000750 22 6 0.000000388 -0.000001115 -0.000000592 23 6 0.000000987 0.000000072 -0.000000203 24 6 0.000001389 0.000000680 0.000000001 25 6 0.000001278 0.000000127 -0.000000307 26 6 0.000000036 0.000000487 0.000000195 27 6 0.000000618 0.000001686 0.000000547 28 6 0.000000723 0.000002099 0.000000715 29 6 0.000000195 0.000001408 0.000000555 30 6 -0.000000373 0.000000210 0.000000203 31 6 -0.000000453 -0.000000210 0.000000054 32 1 -0.000003064 0.000003185 0.000002335 33 1 -0.000002759 0.000000945 0.000001282 34 1 0.000000538 0.000000596 0.000000108 35 1 0.000000166 -0.000001877 -0.000000875 36 1 -0.000000047 -0.000003658 -0.000001591 37 1 -0.000000425 -0.000002564 -0.000001004 38 1 -0.000000103 -0.000001524 -0.000000664 39 1 0.000001889 0.000001628 0.000000121 40 1 0.000001614 0.000000562 -0.000000261 41 1 0.000001005 0.000002278 0.000000694 42 1 0.000000279 0.000001779 0.000000694 43 1 -0.000000769 -0.000000394 0.000000063 44 1 -0.000002005 -0.000000956 0.000000192 45 1 -0.000001624 -0.000000660 0.000000224 46 1 0.000002510 -0.000000172 -0.000000850 47 1 0.000002544 -0.000001727 -0.000001532 48 1 0.000002195 -0.000000597 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000041 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= 0.00D+00 DEPred=-1.28D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00154 0.00281 0.00359 0.00373 0.00690 Eigenvalues --- 0.00790 0.00994 0.01334 0.01428 0.01652 Eigenvalues --- 0.01765 0.01827 0.01931 0.02097 0.02102 Eigenvalues --- 0.02151 0.02161 0.02195 0.02201 0.02205 Eigenvalues --- 0.02210 0.02215 0.02229 0.02234 0.02244 Eigenvalues --- 0.02269 0.02272 0.02285 0.02315 0.02445 Eigenvalues --- 0.02491 0.02866 0.03169 0.03806 0.04557 Eigenvalues --- 0.04916 0.05135 0.05304 0.05463 0.05580 Eigenvalues --- 0.05666 0.05984 0.06665 0.06869 0.07442 Eigenvalues --- 0.07874 0.08425 0.08708 0.09490 0.12700 Eigenvalues --- 0.15035 0.15547 0.15930 0.15971 0.15991 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16028 0.16085 0.16272 0.17266 0.17673 Eigenvalues --- 0.18970 0.19736 0.21959 0.22041 0.22091 Eigenvalues --- 0.22911 0.22973 0.23463 0.23709 0.24177 Eigenvalues --- 0.24641 0.24766 0.24935 0.24943 0.25008 Eigenvalues --- 0.25224 0.25755 0.25900 0.26464 0.27783 Eigenvalues --- 0.28807 0.29405 0.29729 0.30696 0.31431 Eigenvalues --- 0.33243 0.34321 0.34392 0.34592 0.34625 Eigenvalues --- 0.34746 0.34898 0.34986 0.35436 0.35483 Eigenvalues --- 0.35496 0.35523 0.35550 0.35590 0.35666 Eigenvalues --- 0.35725 0.35826 0.36109 0.36356 0.37721 Eigenvalues --- 0.39041 0.39769 0.40224 0.42452 0.42579 Eigenvalues --- 0.43205 0.43704 0.45842 0.46102 0.46647 Eigenvalues --- 0.46948 0.47038 0.47303 0.47462 0.47741 Eigenvalues --- 0.48060 0.49299 0.50412 0.52014 0.52596 Eigenvalues --- 0.53508 0.53895 0.54175 0.56404 0.60083 Eigenvalues --- 0.65015 0.68042 1.30585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.45589567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54003127D-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 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07976 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 -0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12111 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22659 -0.00000 0.00000 0.00001 0.00001 1.22661 D6 -0.89399 0.00000 0.00000 0.00001 0.00001 -0.89398 D7 -2.99176 -0.00000 0.00000 0.00001 0.00001 -2.99175 D8 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 -0.00000 0.00000 -0.00000 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-0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.663184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.944609 6.662038 2 9 0 -2.015808 10.801273 2.890774 3 9 0 2.345748 9.537591 -0.061191 4 8 0 1.107313 8.410629 4.436695 5 7 0 1.135641 11.166841 5.059074 6 7 0 2.180006 10.896482 5.867467 7 7 0 2.709438 12.546117 4.417492 8 7 0 -0.482219 7.355779 6.490051 9 7 0 3.711448 4.228846 12.043212 10 6 0 3.096583 11.747755 5.447571 11 6 0 1.470225 12.146301 4.199451 12 6 0 -0.086477 10.391510 5.136536 13 6 0 -0.045265 9.172128 4.180291 14 6 0 -1.329629 8.305959 4.364286 15 6 0 -1.301510 7.077253 3.445356 16 6 0 -1.462137 7.859042 5.796975 17 6 0 -2.194849 7.254611 8.033995 18 6 0 -0.875712 7.013208 7.768936 19 6 0 2.937647 4.701837 11.323420 20 6 0 0.107756 6.425898 8.697054 21 6 0 -0.142591 6.375397 10.074520 22 6 0 0.779808 5.808028 10.939370 23 6 0 1.975769 5.288802 10.429600 24 6 0 2.242245 5.341726 9.057269 25 6 0 1.310301 5.908175 8.200319 26 6 0 0.058550 9.665424 2.742076 27 6 0 1.172725 9.356793 1.962738 28 6 0 1.261836 9.847930 0.669270 29 6 0 0.281021 10.645967 0.102860 30 6 0 -0.835392 10.960056 0.871441 31 6 0 -0.924254 10.467948 2.162707 32 1 0 4.075235 11.799004 5.903062 33 1 0 0.787051 12.529996 3.453972 34 1 0 0.981009 7.981513 5.302110 35 1 0 -2.195639 8.925340 4.117001 36 1 0 -2.751473 7.049418 8.936282 37 1 0 -1.056433 6.797218 10.478928 38 1 0 0.584979 5.772021 12.005136 39 1 0 3.171320 4.938374 8.670640 40 1 0 1.505919 5.946864 7.135014 41 1 0 1.964468 8.741314 2.369789 42 1 0 0.393643 11.009117 -0.911512 43 1 0 -1.635854 11.580349 0.485825 44 1 0 -0.933755 11.037835 4.901439 45 1 0 -0.172725 10.050772 6.169873 46 1 0 -0.412623 6.478395 3.654129 47 1 0 -2.188517 6.461715 3.609454 48 1 0 -1.281065 7.383851 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824972 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662373 4.225984 4.799452 0.000000 5 N 5.454547 3.842758 5.507806 2.825750 0.000000 6 N 5.983026 5.145349 6.084655 3.062228 1.348069 7 N 7.641318 5.263392 5.407596 4.435024 2.188806 8 N 2.555611 5.213263 7.461667 2.802783 4.380565 9 N 9.344181 12.639832 13.287756 9.062446 10.175889 10 C 7.256639 5.793926 5.982895 4.014409 2.081751 11 C 6.585823 3.959060 5.071980 3.760750 1.345452 12 C 4.073025 2.988924 5.801833 2.416362 1.449382 13 C 4.022403 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883040 2.440264 3.839913 15 C 3.722939 3.832246 5.625978 2.926273 5.026780 16 C 1.734530 4.172443 7.185793 2.959170 4.270185 17 C 1.717148 6.250087 9.558297 5.018090 5.936990 18 C 2.539682 6.280582 8.835225 4.121772 5.351780 19 C 8.189204 11.526029 12.383223 8.033196 9.180715 20 C 3.984725 7.574055 9.560235 4.805095 6.063661 21 C 4.697108 8.643120 10.905225 6.122867 7.053120 22 C 6.072069 9.875619 11.720672 7.011817 7.963753 23 C 6.755770 10.156471 11.324565 6.812850 8.006229 24 C 6.293482 9.271641 10.038043 5.661796 7.151370 25 C 4.977496 7.949633 9.082805 4.524195 6.127927 26 C 5.240016 2.369646 3.620210 2.355026 2.963588 27 C 6.417388 3.621397 2.346265 2.649522 3.586773 28 C 7.575362 4.072701 1.343409 4.035244 4.585393 29 C 7.800293 3.615524 2.349150 4.945869 5.056258 30 C 6.866669 2.344419 3.607334 4.794238 4.632926 31 C 5.546907 1.353764 4.062536 3.678430 3.622232 32 H 8.060447 6.868053 6.608890 4.737075 3.123005 33 H 6.736559 3.340912 4.872411 4.247058 2.134493 34 H 4.172157 4.769329 5.748815 0.974185 3.198326 35 H 2.833384 2.248354 6.201317 3.358069 4.124227 36 H 2.453232 7.153026 10.636126 6.081892 6.862621 37 H 4.418212 8.633246 11.409583 6.617664 7.298877 38 H 6.771839 10.729820 12.762290 8.032209 8.812211 39 H 7.120621 9.730711 9.903496 5.851749 7.482058 40 H 4.918024 7.347205 8.086037 3.675588 5.629812 41 H 6.583253 4.511924 2.586328 2.261894 3.715157 42 H 8.832763 4.506222 2.588271 5.988722 6.018583 43 H 7.288747 2.556385 4.508353 5.760336 5.363467 44 H 4.097080 2.295555 6.134620 3.359190 2.079396 45 H 3.530500 3.835713 6.740342 2.707854 2.047267 46 H 4.207411 4.673349 5.547151 2.579950 5.133470 47 H 3.480984 4.402056 6.595014 3.917281 5.940508 48 H 4.618752 3.530194 4.882201 3.304285 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473436 6.435976 0.000000 9 N 9.216426 11.328399 7.629033 0.000000 10 C 1.319505 1.359532 5.760559 10.020705 0.000000 11 C 2.201843 1.320244 5.657560 11.368102 2.088464 12 C 2.434379 3.602291 3.347279 10.005240 3.473905 13 C 3.282040 4.362162 2.970698 10.018705 4.255710 14 C 4.613881 5.856265 2.477866 10.049935 5.710588 15 C 5.707371 6.851367 3.165278 10.352115 6.720542 16 C 4.743017 6.424460 1.301486 8.885931 6.002174 17 C 6.090683 8.070388 2.308051 7.753284 7.407914 18 C 5.294602 7.395848 1.381209 6.860331 6.601802 19 C 8.289456 10.453548 6.488478 1.157837 9.175828 20 C 5.682157 7.908255 2.466498 5.386130 6.914795 21 C 6.598027 8.843858 3.731610 4.830843 7.795071 22 C 7.319639 9.573934 4.876954 3.508104 8.414729 23 C 7.231932 9.452637 5.082730 2.596118 8.233766 24 C 6.405780 8.581903 4.250850 3.508976 7.402501 25 C 5.575105 7.767216 2.869443 4.832544 6.698442 26 C 3.972926 4.258241 4.435562 11.375903 4.570060 27 C 4.316498 4.308026 5.219144 11.591243 4.643489 28 C 5.381797 4.839931 6.567650 12.920574 5.459651 29 C 6.074503 5.303190 7.225239 13.982820 6.140624 30 C 5.835832 5.258887 6.684633 13.812726 6.084559 31 C 4.852352 4.754636 5.348542 12.571416 5.347464 32 H 2.099454 2.151859 6.391963 9.754029 1.080675 33 H 3.230116 2.150396 6.131994 12.297814 3.149647 34 H 3.202228 4.960406 1.985897 8.184147 4.322197 35 H 5.108405 6.104106 3.321249 10.944202 6.143619 36 H 6.966851 8.969655 3.350733 7.705710 8.273163 37 H 6.967358 9.163658 4.068520 5.637039 8.189622 38 H 8.153232 10.391056 5.836382 3.486782 9.220586 39 H 6.658793 8.728136 4.893584 3.488468 7.534018 40 H 5.153619 7.237647 2.520657 5.648571 6.247240 41 H 4.113995 4.384586 4.988240 10.816164 4.448945 42 H 7.011300 6.010288 8.300431 14.993491 6.949058 43 H 6.632535 5.939047 7.431594 14.704129 6.858784 44 H 3.263234 3.972654 4.035481 10.906198 4.128664 45 H 2.518336 4.195766 2.731535 9.136614 3.753644 46 H 5.580330 6.866385 2.969361 9.614840 6.580055 47 H 6.621916 7.852570 3.465349 10.532025 7.697609 48 H 6.029973 6.830434 4.170210 11.310413 6.892926 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338081 1.550160 0.000000 14 C 4.755479 2.547807 1.560030 0.000000 15 C 5.826356 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956690 2.519005 1.506616 2.483366 17 C 7.215616 4.762419 4.811301 3.914166 4.678153 18 C 6.677820 4.354922 4.269538 3.669998 4.344968 19 C 10.407896 8.932818 8.938991 8.923502 9.256184 20 C 7.403227 5.333019 5.288322 4.936961 5.476370 21 C 8.391718 6.365218 6.524807 6.143525 6.766203 22 C 9.277763 7.445243 7.594937 7.343099 7.880549 23 C 9.278772 7.635903 7.630116 7.537700 7.919518 24 C 8.396228 6.804073 6.609811 6.600686 6.860307 25 C 7.412607 5.606964 5.352717 5.237723 5.549592 26 C 3.204921 2.506326 1.524001 2.531157 3.007158 27 C 3.587861 3.567804 2.536758 3.624012 3.676453 28 C 4.217596 4.697861 3.806900 4.769330 4.685515 29 C 4.521866 5.053484 4.347885 5.121483 5.139300 30 C 4.218850 4.367511 3.843107 4.414574 4.681716 31 C 3.563527 3.090530 2.553902 3.112150 3.644767 32 H 3.131930 4.459647 5.181404 6.616778 7.566019 33 H 1.081521 2.857831 3.534907 4.811601 5.839056 34 H 4.335971 2.641028 1.931135 2.514722 3.078168 35 H 4.880568 2.763634 2.165414 1.093049 2.160092 36 H 8.138705 5.719253 5.869320 4.950119 5.679211 37 H 8.627196 6.511597 6.807018 6.303950 7.043409 38 H 10.116512 8.304709 8.554889 8.274608 8.861845 39 H 8.650980 7.269101 6.959478 7.081233 7.203097 40 H 6.859433 5.126843 4.641001 4.613306 4.772107 41 H 3.896906 3.818954 2.739077 3.875388 3.820021 42 H 5.345481 6.098430 5.430804 6.173393 6.108634 43 H 4.874325 5.044107 4.688131 5.085063 5.398934 44 H 2.738722 1.091277 2.188682 2.812187 4.235756 45 H 3.312565 1.091479 2.178692 2.764587 4.187955 46 H 5.997304 4.197187 2.769115 2.164536 1.091942 47 H 6.785942 4.711035 3.502246 2.169953 1.092060 48 H 5.787811 4.239953 2.811524 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024652 2.501996 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455081 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539751 4.939031 3.765012 2.455297 2.420997 25 C 4.155521 3.758541 2.487136 3.722535 1.400320 26 C 3.861077 6.236524 5.759897 10.323074 6.779286 27 C 4.887446 7.253957 6.587900 10.602167 7.421275 28 C 6.137512 8.538919 7.937885 11.949959 8.802699 29 C 6.574838 8.974081 8.561757 12.972714 9.575969 30 C 5.854057 8.178057 7.946991 12.753235 9.093313 31 C 4.505953 6.812633 6.585392 11.492649 7.752477 32 H 6.796841 8.031584 7.134228 9.002454 7.239997 33 H 5.689141 7.595922 7.198517 11.306342 8.075356 34 H 2.495767 4.251783 3.235778 7.130280 3.835122 35 H 2.120691 4.258424 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817961 2.735489 2.724586 4.588733 2.160623 38 H 6.862040 5.069070 4.649683 2.673028 3.405686 39 H 6.185238 5.879289 4.636430 2.673536 3.405708 40 H 3.775728 4.026668 2.685352 4.598118 2.150419 41 H 4.926015 7.182857 6.340643 9.870763 6.988763 42 H 7.640072 10.040852 9.639955 13.998118 10.649515 43 H 6.487420 8.717760 8.630196 13.626603 9.850524 44 H 3.344532 5.071099 4.942016 9.817050 6.063118 45 H 2.570081 3.922047 3.503995 8.052612 4.427756 46 H 2.756711 4.791875 4.175179 8.555612 5.069975 47 H 2.695441 4.495029 4.396464 9.427619 5.581920 48 H 3.437629 5.711877 5.399778 10.230774 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039245 9.088198 9.051440 7.958929 6.743606 27 C 8.741841 9.660644 9.427681 8.221740 7.128766 28 C 10.123715 11.046633 10.796267 9.572126 8.499453 29 C 10.855930 11.877895 11.756400 10.590694 9.437951 30 C 10.305131 11.424336 11.464037 10.394482 9.156306 31 C 8.941854 10.082088 10.177190 9.156411 7.889076 32 H 8.037825 8.492116 8.202441 7.416557 6.901023 33 H 9.087078 10.060621 10.124590 9.229613 8.163953 34 H 5.159262 6.045099 5.876342 4.760296 3.578656 35 H 6.797738 8.069426 8.394877 7.546082 6.169958 36 H 2.925090 4.245392 5.260854 5.279021 4.282766 37 H 1.084706 2.135951 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330674 9.134840 8.768153 7.507113 6.515342 42 H 11.935318 12.947736 12.800232 11.615216 10.482621 43 H 11.012013 12.183255 12.308779 11.288477 10.018323 44 H 7.008925 8.169687 8.489833 7.733276 6.498600 45 H 5.362420 6.454169 6.740746 6.028619 4.845945 46 H 6.426892 7.412558 7.281934 6.126522 4.895045 47 H 6.781618 7.935107 8.076596 7.110887 5.798635 48 H 7.826548 8.927467 8.917185 7.806469 6.524521 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538750 5.469471 6.254157 7.026229 7.080629 33 H 3.040277 3.527285 3.895313 3.877574 3.430233 34 H 3.200041 3.616566 5.002557 5.884003 5.639313 35 H 2.742173 4.021551 4.969120 5.020730 4.064972 36 H 7.287517 8.327883 9.606342 10.008023 9.165485 37 H 8.326384 9.167664 10.531410 11.147396 10.472912 38 H 10.061808 10.679222 12.065364 12.865143 12.364963 39 H 8.196475 8.277243 9.579759 10.692862 10.636818 40 H 5.934683 6.204117 7.555377 8.545942 8.357402 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348283 3.695850 4.802807 5.519176 5.292199 47 H 4.008168 4.731924 5.658274 5.991893 5.437162 48 H 2.668166 3.178414 3.940007 4.283148 3.913528 31 32 33 34 35 31 C 0.000000 32 H 6.384110 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434888 4.950618 4.913444 0.000000 35 H 2.795590 7.125435 4.725420 3.519430 0.000000 36 H 7.804255 8.852284 8.521362 5.292205 5.201299 37 H 9.091274 8.502378 9.252740 5.687985 6.804470 38 H 11.009220 9.259682 10.901076 7.068893 8.938564 39 H 9.471172 7.452838 9.514783 5.040353 8.089238 40 H 7.146312 6.508966 7.576574 2.788344 5.628610 41 H 3.371775 5.127263 4.112892 3.184806 4.515872 42 H 3.388295 7.785657 4.639536 6.936893 6.027641 43 H 2.134419 7.874694 3.947429 6.557148 4.532975 44 H 2.797412 5.164553 2.698681 3.628768 2.582698 45 H 4.098319 4.601377 3.800506 2.523082 3.094037 46 H 4.289829 7.314879 6.172614 2.630098 3.062831 47 H 4.443123 8.542944 6.760342 3.901380 2.515374 48 H 3.113509 7.776557 5.645951 3.729997 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305758 0.000000 38 H 4.709725 2.464665 0.000000 39 H 6.293373 4.959749 4.301510 0.000000 40 H 4.752428 4.297734 4.959515 2.479670 0.000000 41 H 8.259627 8.869244 10.176423 7.457852 5.543156 42 H 11.070232 12.230493 13.939282 11.678487 9.571319 43 H 9.653194 11.093970 13.090580 11.585161 9.263833 44 H 5.957477 7.007586 8.972059 8.262078 6.071149 45 H 4.828155 5.471243 7.275445 6.600991 4.537775 46 H 5.804949 6.862509 8.439994 6.354660 4.009974 47 H 5.388638 6.970212 8.868790 7.527551 5.132592 48 H 6.710737 8.106138 9.919334 8.072210 5.681497 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962652 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524329 6.482483 6.128978 4.755613 4.375888 47 H 4.897002 6.912710 6.021869 4.917777 4.847731 48 H 3.518087 5.185996 4.624899 4.443378 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118102772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000019 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2034 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2033 59. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000036 -0.000003241 -0.000001381 2 9 -0.000001010 -0.000001373 -0.000000286 3 9 0.000001240 0.000003268 0.000001069 4 8 0.000000549 0.000000993 0.000000212 5 7 -0.000002229 0.000000785 0.000001096 6 7 -0.000002293 0.000001560 0.000001345 7 7 -0.000003045 0.000002298 0.000001989 8 7 0.000000570 -0.000000948 -0.000000607 9 7 0.000001240 0.000001199 0.000000125 10 6 -0.000002853 0.000002523 0.000001954 11 6 -0.000002769 0.000001274 0.000001420 12 6 -0.000001447 -0.000000187 0.000000340 13 6 -0.000000132 -0.000000115 0.000000012 14 6 0.000000660 -0.000001093 -0.000000722 15 6 0.000001981 -0.000000887 -0.000001039 16 6 0.000000637 -0.000001807 -0.000000826 17 6 0.000000157 -0.000002971 -0.000001335 18 6 0.000000443 -0.000001682 -0.000000877 19 6 0.000001119 0.000000704 0.000000035 20 6 0.000000597 -0.000001057 -0.000000726 21 6 0.000000110 -0.000001715 -0.000000746 22 6 0.000000165 -0.000001060 -0.000000572 23 6 0.000001010 0.000000062 -0.000000268 24 6 0.000001416 0.000000748 -0.000000124 25 6 0.000001227 0.000000180 -0.000000334 26 6 0.000000051 0.000000486 0.000000210 27 6 0.000000638 0.000001671 0.000000578 28 6 0.000000667 0.000002151 0.000000647 29 6 0.000000238 0.000001383 0.000000561 30 6 -0.000000378 0.000000195 0.000000245 31 6 -0.000000469 -0.000000183 -0.000000031 32 1 -0.000003067 0.000003181 0.000002342 33 1 -0.000002774 0.000000959 0.000001226 34 1 0.000000503 0.000000601 0.000000145 35 1 0.000000183 -0.000001826 -0.000000869 36 1 -0.000000086 -0.000003646 -0.000001613 37 1 -0.000000425 -0.000002636 -0.000000999 38 1 -0.000000127 -0.000001574 -0.000000639 39 1 0.000001939 0.000001659 0.000000121 40 1 0.000001659 0.000000591 -0.000000230 41 1 0.000001007 0.000002276 0.000000692 42 1 0.000000271 0.000001775 0.000000701 43 1 -0.000000768 -0.000000398 0.000000065 44 1 -0.000002033 -0.000000958 0.000000186 45 1 -0.000001619 -0.000000663 0.000000212 46 1 0.000002542 -0.000000172 -0.000000825 47 1 0.000002553 -0.000001730 -0.000001535 48 1 0.000002190 -0.000000599 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= -3.73D-11 DEPred=-1.66D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00164 0.00228 0.00299 0.00372 0.00679 Eigenvalues --- 0.00837 0.01000 0.01328 0.01467 0.01649 Eigenvalues --- 0.01756 0.01825 0.01928 0.02094 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02201 0.02204 Eigenvalues --- 0.02209 0.02215 0.02230 0.02234 0.02244 Eigenvalues --- 0.02269 0.02273 0.02289 0.02316 0.02443 Eigenvalues --- 0.02490 0.02855 0.03158 0.03885 0.04564 Eigenvalues --- 0.04928 0.05119 0.05360 0.05502 0.05564 Eigenvalues --- 0.05666 0.06011 0.06668 0.06870 0.07499 Eigenvalues --- 0.07893 0.08406 0.08752 0.09527 0.12792 Eigenvalues --- 0.14951 0.15583 0.15947 0.15979 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16039 0.16073 0.16273 0.17237 0.17681 Eigenvalues --- 0.18927 0.20106 0.21986 0.22057 0.22112 Eigenvalues --- 0.22802 0.22972 0.23409 0.23726 0.24153 Eigenvalues --- 0.24649 0.24730 0.24916 0.24940 0.25015 Eigenvalues --- 0.25151 0.25785 0.25923 0.26652 0.27688 Eigenvalues --- 0.28784 0.29381 0.29797 0.30707 0.31424 Eigenvalues --- 0.33237 0.34301 0.34432 0.34595 0.34619 Eigenvalues --- 0.34735 0.34885 0.35004 0.35439 0.35485 Eigenvalues --- 0.35496 0.35524 0.35551 0.35594 0.35669 Eigenvalues --- 0.35720 0.35834 0.36106 0.36361 0.37887 Eigenvalues --- 0.39046 0.39815 0.40321 0.42526 0.42574 Eigenvalues --- 0.43158 0.43871 0.45841 0.46109 0.46622 Eigenvalues --- 0.46938 0.47037 0.47223 0.47511 0.47733 Eigenvalues --- 0.48062 0.49260 0.50390 0.52101 0.52561 Eigenvalues --- 0.53507 0.53823 0.54195 0.56488 0.60113 Eigenvalues --- 0.65024 0.68197 1.30624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.98932047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39188 0.60812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -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 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.615627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944586 6.662032 2 9 0 -2.015804 10.801284 2.890779 3 9 0 2.345739 9.537579 -0.061195 4 8 0 1.107308 8.410622 4.436692 5 7 0 1.135652 11.166832 5.059075 6 7 0 2.180013 10.896469 5.867470 7 7 0 2.709461 12.546094 4.417489 8 7 0 -0.482222 7.355787 6.490054 9 7 0 3.711459 4.228875 12.043217 10 6 0 3.096598 11.747734 5.447573 11 6 0 1.470244 12.146286 4.199448 12 6 0 -0.086471 10.391510 5.136537 13 6 0 -0.045268 9.172128 4.180291 14 6 0 -1.329636 8.305966 4.364289 15 6 0 -1.301529 7.077263 3.445354 16 6 0 -1.462141 7.859043 5.796976 17 6 0 -2.194858 7.254589 8.033989 18 6 0 -0.875716 7.013204 7.768935 19 6 0 2.937656 4.701860 11.323424 20 6 0 0.107755 6.425900 8.697054 21 6 0 -0.142608 6.375368 10.074516 22 6 0 0.779794 5.808006 10.939367 23 6 0 1.975775 5.288818 10.429602 24 6 0 2.242266 5.341773 9.057276 25 6 0 1.310318 5.908214 8.200324 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172719 9.356787 1.962736 28 6 0 1.261830 9.847924 0.669268 29 6 0 0.281019 10.645967 0.102860 30 6 0 -0.835391 10.960062 0.871444 31 6 0 -0.924254 10.467953 2.162709 32 1 0 4.075249 11.798978 5.903065 33 1 0 0.787075 12.529984 3.453966 34 1 0 0.981004 7.981510 5.302109 35 1 0 -2.195643 8.925353 4.117009 36 1 0 -2.751483 7.049385 8.936272 37 1 0 -1.056465 6.797159 10.478921 38 1 0 0.584953 5.771976 12.005130 39 1 0 3.171355 4.938450 8.670651 40 1 0 1.505949 5.946926 7.135022 41 1 0 1.964459 8.741303 2.369785 42 1 0 0.393641 11.009117 -0.911512 43 1 0 -1.635851 11.580359 0.485830 44 1 0 -0.933745 11.037840 4.901440 45 1 0 -0.172720 10.050771 6.169874 46 1 0 -0.412643 6.478400 3.654118 47 1 0 -2.188537 6.461728 3.609455 48 1 0 -1.281089 7.383864 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454569 3.842760 5.507807 2.825749 0.000000 6 N 5.983045 5.145351 6.084662 3.062231 1.348069 7 N 7.641341 5.263396 5.407594 4.435019 2.188806 8 N 2.555611 5.213262 7.461665 2.802780 4.380557 9 N 9.344182 12.639827 13.287751 9.062441 10.175867 10 C 7.256659 5.793929 5.982900 4.014408 2.081751 11 C 6.585847 3.959063 5.071974 3.760744 1.345452 12 C 4.073047 2.988924 5.801832 2.416363 1.449382 13 C 4.022412 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722926 3.832242 5.625976 2.926276 5.026780 16 C 1.734530 4.172446 7.185792 2.959169 4.270187 17 C 1.717148 6.250097 9.558298 5.018093 5.937007 18 C 2.539682 6.280586 8.835224 4.121772 5.351782 19 C 8.189205 11.526025 12.383218 8.033192 9.180695 20 C 3.984725 7.574056 9.560233 4.805093 6.063654 21 C 4.697107 8.643128 10.905232 6.122876 7.053136 22 C 6.072069 9.875625 11.720677 7.011823 7.963761 23 C 6.755770 10.156468 11.324561 6.812846 8.006212 24 C 6.293483 9.271629 10.038028 5.661781 7.151330 25 C 4.977497 7.949622 9.082791 4.524178 6.127889 26 C 5.240024 2.369646 3.620210 2.355026 2.963589 27 C 6.417392 3.621397 2.346265 2.649522 3.586774 28 C 7.575366 4.072701 1.343409 4.035244 4.585394 29 C 7.800299 3.615524 2.349150 4.945869 5.056259 30 C 6.866678 2.344419 3.607334 4.794238 4.632927 31 C 5.546917 1.353764 4.062536 3.678430 3.622234 32 H 8.060465 6.868056 6.608898 4.737075 3.123005 33 H 6.736585 3.340915 4.872399 4.247051 2.134494 34 H 4.172160 4.769328 5.748816 0.974185 3.198321 35 H 2.833386 2.248354 6.201319 3.358069 4.124226 36 H 2.453232 7.153038 10.636127 6.081896 6.862642 37 H 4.418211 8.633264 11.409599 6.617682 7.298914 38 H 6.771838 10.729831 12.762301 8.032220 8.812232 39 H 7.120622 9.730692 9.903472 5.851724 7.481999 40 H 4.918027 7.347185 8.086012 3.675554 5.629751 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832769 4.506222 2.588272 5.988721 6.018585 43 H 7.288757 2.556385 4.508353 5.760336 5.363469 44 H 4.097108 2.295555 6.134619 3.359190 2.079396 45 H 3.530524 3.835712 6.740343 2.707855 2.047267 46 H 4.207400 4.673343 5.547143 2.579952 5.133469 47 H 3.480960 4.402054 6.595013 3.917282 5.940508 48 H 4.618739 3.530186 4.882203 3.304291 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435965 0.000000 9 N 9.216397 11.328365 7.629033 0.000000 10 C 1.319505 1.359532 5.760547 10.020669 0.000000 11 C 2.201843 1.320244 5.657551 11.368076 2.088464 12 C 2.434379 3.602291 3.347273 10.005227 3.473905 13 C 3.282042 4.362160 2.970695 10.018700 4.255710 14 C 4.613881 5.856263 2.477868 10.049937 5.710588 15 C 5.707374 6.851365 3.165287 10.352130 6.720543 16 C 4.743018 6.424461 1.301486 8.885931 6.002174 17 C 6.090697 8.070405 2.308050 7.753285 7.407928 18 C 5.294601 7.395848 1.381209 6.860331 6.601801 19 C 8.289429 10.453517 6.488479 1.157837 9.175796 20 C 5.682147 7.908244 2.466498 5.386131 6.914783 21 C 6.598042 8.843874 3.731612 4.830843 7.795086 22 C 7.319646 9.573941 4.876956 3.508104 8.414734 23 C 7.231909 9.452611 5.082731 2.596118 8.233739 24 C 6.405731 8.581850 4.250849 3.508976 7.402444 25 C 5.575057 7.767168 2.869441 4.832544 6.698390 26 C 3.972930 4.258240 4.435560 11.375897 4.570063 27 C 4.316504 4.308024 5.219142 11.591237 4.643493 28 C 5.381804 4.839930 6.567649 12.920569 5.459656 29 C 6.074509 5.303191 7.225238 13.982814 6.140629 30 C 5.835836 5.258889 6.684632 13.812720 6.084564 31 C 4.852355 4.754638 5.348540 12.571410 5.347468 32 H 2.099454 2.151859 6.391951 9.753987 1.080675 33 H 3.230116 2.150396 6.131986 12.297791 3.149647 34 H 3.202224 4.960397 1.985893 8.184143 4.322191 35 H 5.108402 6.104105 3.321248 10.944200 6.143618 36 H 6.966869 8.969678 3.350734 7.705712 8.273183 37 H 6.967396 9.163701 4.068523 5.637038 8.189663 38 H 8.153252 10.391078 5.836384 3.486782 9.220607 39 H 6.658721 8.728057 4.893582 3.488468 7.533934 40 H 5.153545 7.237572 2.520654 5.648570 6.247161 41 H 4.114001 4.384582 4.988238 10.816159 4.448948 42 H 7.011306 6.010289 8.300430 14.993485 6.949064 43 H 6.632539 5.939051 7.431593 14.704123 6.858788 44 H 3.263233 3.972655 4.035477 10.906186 4.128664 45 H 2.518334 4.195766 2.731528 9.136601 3.753643 46 H 5.580333 6.866380 2.969374 9.614861 6.580055 47 H 6.621917 7.852567 3.465358 10.532043 7.697609 48 H 6.029978 6.830433 4.170218 11.310429 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826353 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956694 2.519007 1.506616 2.483366 17 C 7.215634 4.762436 4.811307 3.914166 4.678146 18 C 6.677822 4.354926 4.269539 3.669999 4.344971 19 C 10.407873 8.932807 8.938987 8.923504 9.256199 20 C 7.403220 5.333017 5.288320 4.936962 5.476377 21 C 8.391735 6.365232 6.524816 6.143528 6.766206 22 C 9.277771 7.445251 7.594943 7.343102 7.880555 23 C 9.278753 7.635893 7.630112 7.537702 7.919531 24 C 8.396184 6.804047 6.609797 6.600686 6.860326 25 C 7.412566 5.606938 5.352702 5.237723 5.549609 26 C 3.204918 2.506327 1.524001 2.531156 3.007156 27 C 3.587856 3.567804 2.536758 3.624012 3.676451 28 C 4.217592 4.697861 3.806900 4.769330 4.685512 29 C 4.521863 5.053484 4.347885 5.121483 5.139297 30 C 4.218850 4.367511 3.843107 4.414575 4.681712 31 C 3.563528 3.090530 2.553902 3.112150 3.644763 32 H 3.131930 4.459647 5.181405 6.616778 7.566021 33 H 1.081521 2.857831 3.534903 4.811598 5.839050 34 H 4.335963 2.641025 1.931134 2.514723 3.078174 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138728 5.719272 5.869327 4.950119 5.679201 37 H 8.627236 6.511629 6.807036 6.303955 7.043407 38 H 10.116533 8.304726 8.554900 8.274612 8.861848 39 H 8.650915 7.269061 6.959456 7.081231 7.203120 40 H 6.859368 5.126799 4.640974 4.613304 4.772132 41 H 3.896900 3.818955 2.739077 3.875387 3.820020 42 H 5.345479 6.098430 5.430804 6.173393 6.108630 43 H 4.874327 5.044107 4.688132 5.085063 5.398929 44 H 2.738724 1.091277 2.188682 2.812187 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187955 46 H 5.997298 4.197187 2.769113 2.164535 1.091942 47 H 6.785940 4.711035 3.502246 2.169954 1.092060 48 H 5.787808 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155520 3.758544 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759899 10.323070 6.779285 27 C 4.887446 7.253959 6.587900 10.602162 7.421273 28 C 6.137513 8.538922 7.937885 11.949954 8.802698 29 C 6.574839 8.974085 8.561758 12.972709 9.575967 30 C 5.854059 8.178064 7.946993 12.753230 9.093312 31 C 4.505955 6.812640 6.585394 11.492644 7.752477 32 H 6.796840 8.031597 7.134225 9.002416 7.239983 33 H 5.689144 7.595941 7.198521 11.306321 8.075351 34 H 2.495767 4.251785 3.235778 7.130276 3.835119 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735484 2.724586 4.588732 2.160623 38 H 6.862041 5.069068 4.649683 2.673028 3.405687 39 H 6.185237 5.879292 4.636430 2.673536 3.405708 40 H 3.775727 4.026672 2.685353 4.598117 2.150419 41 H 4.926014 7.182857 6.340642 9.870758 6.988761 42 H 7.640073 10.040856 9.639956 13.998113 10.649514 43 H 6.487422 8.717768 8.630199 13.626598 9.850524 44 H 3.344538 5.071119 4.942023 9.817039 6.063118 45 H 2.570084 3.922066 3.504000 8.052600 4.427753 46 H 2.756712 4.791870 4.175185 8.555633 5.069987 47 H 2.695439 4.495016 4.396464 9.427635 5.581926 48 H 3.437629 5.711871 5.399781 10.230790 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039254 9.088204 9.051436 7.958915 6.743592 27 C 8.741849 9.660650 9.427678 8.221726 7.128752 28 C 10.123723 11.046639 10.796263 9.572112 8.499439 29 C 10.855938 11.877901 11.756396 10.590681 9.437938 30 C 10.305139 11.424342 11.464033 10.394469 9.156294 31 C 8.941863 10.082094 10.177187 9.156398 7.889064 32 H 8.037839 8.492120 8.202409 7.416493 6.900967 33 H 9.087095 10.060630 10.124574 9.229574 8.163917 34 H 5.159270 6.045105 5.876338 4.760281 3.578639 35 H 6.797739 8.069427 8.394876 7.546079 6.169956 36 H 2.925086 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134845 8.768149 7.507098 6.515327 42 H 11.935326 12.947742 12.800229 11.615203 10.482608 43 H 11.012021 12.183261 12.308775 11.288465 10.018312 44 H 7.008941 8.169696 8.489825 7.733252 6.498578 45 H 5.362437 6.454178 6.740736 6.028592 4.845917 46 H 6.426899 7.412569 7.281952 6.126547 4.895068 47 H 6.781614 7.935109 8.076609 7.110912 5.798659 48 H 7.826552 8.927474 8.917199 7.806488 6.524538 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254164 7.026236 7.080634 33 H 3.040270 3.527274 3.895302 3.877566 3.430229 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020733 4.064974 36 H 7.287523 8.327886 9.606345 10.008029 9.165493 37 H 8.326402 9.167681 10.531427 11.147413 10.472929 38 H 10.061819 10.679233 12.065375 12.865154 12.364974 39 H 8.196454 8.277220 9.579736 10.692840 10.636797 40 H 5.934659 6.204091 7.555353 8.545920 8.357381 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348277 3.695843 4.802799 5.519168 5.292191 47 H 4.008167 4.731923 5.658273 5.991892 5.437161 48 H 2.668165 3.178416 3.940007 4.283144 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384115 0.000000 33 H 2.974552 4.164678 0.000000 34 H 4.434888 4.950612 4.913436 0.000000 35 H 2.795592 7.125433 4.725420 3.519430 0.000000 36 H 7.804264 8.852302 8.521387 5.292208 5.201299 37 H 9.091292 8.502420 9.252779 5.688001 6.804473 38 H 11.009230 9.259704 10.901098 7.068903 8.938565 39 H 9.471152 7.452744 9.514724 5.040330 8.089235 40 H 7.146290 6.508881 7.576516 2.788310 5.628606 41 H 3.371775 5.127268 4.112880 3.184806 4.515874 42 H 3.388295 7.785665 4.639528 6.936893 6.027644 43 H 2.134419 7.874700 3.947428 6.557148 4.532978 44 H 2.797411 5.164553 2.698684 3.628767 2.582696 45 H 4.098318 4.601376 3.800507 2.523080 3.094032 46 H 4.289822 7.314881 6.172604 2.630107 3.062831 47 H 4.443121 8.542945 6.760338 3.901385 2.515375 48 H 3.113503 7.776563 5.645943 3.730006 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305747 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869260 10.176434 7.457828 5.543127 42 H 11.070237 12.230510 13.939293 11.678465 9.571297 43 H 9.653204 11.093988 13.090591 11.585141 9.263813 44 H 5.957501 7.007619 8.972077 8.262043 6.071111 45 H 4.828178 5.471278 7.275464 6.600951 4.537729 46 H 5.804942 6.862510 8.440002 6.354690 4.010006 47 H 5.388621 6.970198 8.868786 7.527584 5.132628 48 H 6.710727 8.106137 9.919339 8.072233 5.681520 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524323 6.482474 6.128970 4.755612 4.375891 47 H 4.897001 6.912708 6.021867 4.917777 4.847731 48 H 3.518092 5.185993 4.624892 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118841702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000120 -0.000003198 -0.000001436 2 9 -0.000001027 -0.000001384 -0.000000297 3 9 0.000001244 0.000003283 0.000001065 4 8 0.000000497 0.000000977 0.000000268 5 7 -0.000002259 0.000000867 0.000000935 6 7 -0.000002143 0.000001468 0.000001488 7 7 -0.000003290 0.000002354 0.000002017 8 7 0.000000641 -0.000001105 -0.000000661 9 7 0.000001217 0.000001177 0.000000124 10 6 -0.000002831 0.000002470 0.000001917 11 6 -0.000002607 0.000001418 0.000001351 12 6 -0.000001577 -0.000000335 0.000000328 13 6 -0.000000061 -0.000000024 0.000000035 14 6 0.000000625 -0.000001190 -0.000000675 15 6 0.000002040 -0.000000911 -0.000001050 16 6 0.000000346 -0.000001608 -0.000000962 17 6 0.000000203 -0.000002896 -0.000001343 18 6 0.000000397 -0.000001738 -0.000000680 19 6 0.000001337 0.000000599 0.000000197 20 6 0.000000611 -0.000001064 -0.000000685 21 6 0.000000126 -0.000001626 -0.000000861 22 6 0.000000101 -0.000000974 -0.000000501 23 6 0.000000838 0.000000147 -0.000000316 24 6 0.000001409 0.000000693 -0.000000345 25 6 0.000001163 0.000000132 -0.000000303 26 6 0.000000067 0.000000487 0.000000191 27 6 0.000000619 0.000001704 0.000000562 28 6 0.000000694 0.000002114 0.000000715 29 6 0.000000214 0.000001396 0.000000549 30 6 -0.000000389 0.000000203 0.000000198 31 6 -0.000000436 -0.000000226 0.000000039 32 1 -0.000003076 0.000003183 0.000002352 33 1 -0.000002736 0.000000915 0.000001299 34 1 0.000000542 0.000000616 0.000000103 35 1 0.000000176 -0.000001868 -0.000000863 36 1 -0.000000041 -0.000003645 -0.000001600 37 1 -0.000000384 -0.000002560 -0.000000994 38 1 -0.000000075 -0.000001528 -0.000000613 39 1 0.000001937 0.000001573 0.000000133 40 1 0.000001628 0.000000541 -0.000000236 41 1 0.000001005 0.000002293 0.000000693 42 1 0.000000272 0.000001776 0.000000693 43 1 -0.000000782 -0.000000404 0.000000058 44 1 -0.000001997 -0.000000967 0.000000192 45 1 -0.000001618 -0.000000636 0.000000226 46 1 0.000002513 -0.000000168 -0.000000841 47 1 0.000002549 -0.000001726 -0.000001537 48 1 0.000002194 -0.000000604 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000081 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= 1.86D-11 DEPred=-2.62D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00146 0.00272 0.00363 0.00496 0.00698 Eigenvalues --- 0.00813 0.01020 0.01337 0.01396 0.01650 Eigenvalues --- 0.01755 0.01824 0.01930 0.02100 0.02108 Eigenvalues --- 0.02152 0.02161 0.02195 0.02200 0.02203 Eigenvalues --- 0.02212 0.02218 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02283 0.02323 0.02450 Eigenvalues --- 0.02492 0.02858 0.03154 0.03834 0.04545 Eigenvalues --- 0.04900 0.05196 0.05292 0.05456 0.05582 Eigenvalues --- 0.05665 0.05984 0.06662 0.06923 0.07304 Eigenvalues --- 0.07927 0.08387 0.08676 0.09462 0.12683 Eigenvalues --- 0.14791 0.15527 0.15928 0.15969 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16024 0.16080 0.16266 0.17244 0.17692 Eigenvalues --- 0.18983 0.19627 0.21898 0.22037 0.22074 Eigenvalues --- 0.22907 0.22955 0.23548 0.23731 0.24155 Eigenvalues --- 0.24638 0.24754 0.24922 0.24960 0.25018 Eigenvalues --- 0.25212 0.25709 0.25893 0.26545 0.27536 Eigenvalues --- 0.29005 0.29444 0.29752 0.30677 0.31366 Eigenvalues --- 0.33233 0.34287 0.34402 0.34583 0.34630 Eigenvalues --- 0.34743 0.34915 0.34979 0.35436 0.35485 Eigenvalues --- 0.35500 0.35520 0.35549 0.35587 0.35662 Eigenvalues --- 0.35737 0.35826 0.36109 0.36347 0.37605 Eigenvalues --- 0.38907 0.39764 0.40271 0.42559 0.42596 Eigenvalues --- 0.43163 0.43702 0.45839 0.45986 0.46620 Eigenvalues --- 0.46946 0.47013 0.47291 0.47441 0.47725 Eigenvalues --- 0.48046 0.49215 0.50347 0.51925 0.52635 Eigenvalues --- 0.53474 0.53833 0.54187 0.56369 0.60091 Eigenvalues --- 0.64975 0.67945 1.30491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.42916014D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45546275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 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0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.169343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963092 7.944675 6.662059 2 9 0 -2.015817 10.801249 2.890762 3 9 0 2.345764 9.537605 -0.061182 4 8 0 1.107324 8.410645 4.436702 5 7 0 1.135624 11.166861 5.059064 6 7 0 2.179990 10.896520 5.867461 7 7 0 2.709403 12.546158 4.417481 8 7 0 -0.482215 7.355767 6.490051 9 7 0 3.711423 4.228770 12.043197 10 6 0 3.096555 11.747806 5.447565 11 6 0 1.470195 12.146323 4.199439 12 6 0 -0.086487 10.391518 5.136531 13 6 0 -0.045261 9.172132 4.180291 14 6 0 -1.329618 8.305950 4.364286 15 6 0 -1.301478 7.077236 3.445368 16 6 0 -1.462126 7.859049 5.796980 17 6 0 -2.194829 7.254674 8.034017 18 6 0 -0.875703 7.013226 7.768945 19 6 0 2.937628 4.701776 11.323409 20 6 0 0.107758 6.425895 8.697058 21 6 0 -0.142576 6.375413 10.074527 22 6 0 0.779816 5.808025 10.939372 23 6 0 1.975758 5.288761 10.429593 24 6 0 2.242220 5.341665 9.057260 25 6 0 1.310283 5.908133 8.200314 26 6 0 0.058554 9.665424 2.742076 27 6 0 1.172736 9.356803 1.962743 28 6 0 1.261846 9.847934 0.669273 29 6 0 0.281023 10.645957 0.102856 30 6 0 -0.835396 10.960036 0.871432 31 6 0 -0.924257 10.467933 2.162699 32 1 0 4.075205 11.799071 5.903059 33 1 0 0.787018 12.530004 3.453955 34 1 0 0.981020 7.981525 5.302115 35 1 0 -2.195633 8.925318 4.116989 36 1 0 -2.751448 7.049510 8.936314 37 1 0 -1.056402 6.797263 10.478942 38 1 0 0.584997 5.772033 12.005140 39 1 0 3.171280 4.938284 8.670624 40 1 0 1.505890 5.946808 7.135007 41 1 0 1.964484 8.741333 2.369799 42 1 0 0.393645 11.009104 -0.911517 43 1 0 -1.635864 11.580319 0.485810 44 1 0 -0.933771 11.037832 4.901433 45 1 0 -0.172728 10.050783 6.169870 46 1 0 -0.412591 6.478384 3.654157 47 1 0 -2.188484 6.461694 3.609459 48 1 0 -1.281022 7.383826 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824938 0.000000 3 F 8.713401 5.416102 0.000000 4 O 4.662362 4.225983 4.799452 0.000000 5 N 5.454497 3.842758 5.507798 2.825750 0.000000 6 N 5.982981 5.145348 6.084648 3.062231 1.348069 7 N 7.641268 5.263391 5.407591 4.435031 2.188806 8 N 2.555611 5.213268 7.461671 2.802791 4.380589 9 N 9.344182 12.639851 13.287767 9.062460 10.175950 10 C 7.256592 5.793925 5.982890 4.014415 2.081750 11 C 6.585771 3.959059 5.071974 3.760753 1.345452 12 C 4.072976 2.988926 5.801830 2.416361 1.449383 13 C 4.022382 2.863564 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883042 2.440264 3.839915 15 C 3.722971 3.832250 5.625984 2.926269 5.026780 16 C 1.734529 4.172435 7.185794 2.959170 4.270180 17 C 1.717148 6.250065 9.558295 5.018082 5.936957 18 C 2.539682 6.280577 8.835227 4.121773 5.351782 19 C 8.189205 11.526046 12.383233 8.033209 9.180771 20 C 3.984725 7.574059 9.560240 4.805101 6.063684 21 C 4.697109 8.643121 10.905223 6.122866 7.053129 22 C 6.072071 9.875626 11.720672 7.011819 7.963777 23 C 6.755770 10.156484 11.324573 6.812861 8.006277 24 C 6.293482 9.271657 10.038058 5.661817 7.151435 25 C 4.977495 7.949646 9.082820 4.524216 6.127983 26 C 5.239999 2.369646 3.620210 2.355026 2.963584 27 C 6.417378 3.621397 2.346265 2.649522 3.586766 28 C 7.575353 4.072701 1.343409 4.035245 4.585386 29 C 7.800279 3.615523 2.349151 4.945869 5.056251 30 C 6.866648 2.344419 3.607334 4.794238 4.632921 31 C 5.546883 1.353764 4.062536 3.678430 3.622228 32 H 8.060402 6.868052 6.608885 4.737083 3.123005 33 H 6.736504 3.340908 4.872405 4.247058 2.134493 34 H 4.172148 4.769329 5.748815 0.974185 3.198334 35 H 2.833379 2.248351 6.201315 3.358069 4.124232 36 H 2.453232 7.152999 10.636123 6.081884 6.862577 37 H 4.418214 8.633241 11.409576 6.617656 7.298865 38 H 6.771841 10.729825 12.762287 8.032207 8.812226 39 H 7.120620 9.730732 9.903518 5.851777 7.482141 40 H 4.918023 7.347219 8.086059 3.675622 5.629883 41 H 6.583249 4.511924 2.586328 2.261895 3.715150 42 H 8.832750 4.506222 2.588272 5.988721 6.018577 43 H 7.288724 2.556386 4.508353 5.760336 5.363464 44 H 4.097019 2.295560 6.134622 3.359190 2.079397 45 H 3.530449 3.835717 6.740339 2.707851 2.047267 46 H 4.207439 4.673357 5.547170 2.579951 5.133473 47 H 3.481036 4.402053 6.595017 3.917280 5.940508 48 H 4.618781 3.530203 4.882199 3.304273 5.218925 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473464 6.436003 0.000000 9 N 9.216502 11.328484 7.629033 0.000000 10 C 1.319504 1.359532 5.760588 10.020795 0.000000 11 C 2.201843 1.320244 5.657582 11.368171 2.088464 12 C 2.434379 3.602292 3.347297 10.005279 3.473905 13 C 3.282042 4.362165 2.970707 10.018722 4.255713 14 C 4.613885 5.856269 2.477865 10.049934 5.710593 15 C 5.707371 6.851371 3.165259 10.352082 6.720545 16 C 4.743016 6.424458 1.301486 8.885931 6.002174 17 C 6.090652 8.070355 2.308051 7.753285 7.407882 18 C 5.294608 7.395852 1.381209 6.860332 6.601809 19 C 8.289526 10.453625 6.488478 1.157837 9.175911 20 C 5.682187 7.908284 2.466498 5.386131 6.914828 21 C 6.598040 8.843871 3.731611 4.830843 7.795085 22 C 7.319669 9.573965 4.876955 3.508104 8.414762 23 C 7.231994 9.452701 5.082730 2.596118 8.233836 24 C 6.405865 8.581988 4.250849 3.508976 7.402595 25 C 5.575177 7.767286 2.869441 4.832544 6.698520 26 C 3.972923 4.258241 4.435568 11.375918 4.570059 27 C 4.316493 4.308024 5.219149 11.591256 4.643487 28 C 5.381791 4.839927 6.567655 12.920587 5.459647 29 C 6.074497 5.303185 7.225243 13.982835 6.140620 30 C 5.835828 5.258883 6.684637 13.812743 6.084556 31 C 4.852349 4.754634 5.348546 12.571433 5.347462 32 H 2.099454 2.151859 6.391994 9.754133 1.080675 33 H 3.230116 2.150397 6.132010 12.297874 3.149647 34 H 3.202241 4.960420 1.985905 8.184159 4.322213 35 H 5.108411 6.104110 3.321252 10.944206 6.143625 36 H 6.966808 8.969608 3.350733 7.705712 8.273118 37 H 6.967345 9.163645 4.068522 5.637039 8.189608 38 H 8.153250 10.391075 5.836383 3.486781 9.220606 39 H 6.658901 8.728248 4.893582 3.488469 7.534141 40 H 5.153711 7.237736 2.520654 5.648572 6.247340 41 H 4.113989 4.384586 4.988246 10.816175 4.448944 42 H 7.011294 6.010282 8.300434 14.993506 6.949053 43 H 6.632532 5.939043 7.431598 14.704147 6.858780 44 H 3.263232 3.972653 4.035494 10.906235 4.128663 45 H 2.518333 4.195765 2.731558 9.136653 3.753641 46 H 5.580333 6.866395 2.969334 9.614794 6.580063 47 H 6.621919 7.852572 3.465332 10.531988 7.697613 48 H 6.029967 6.830432 4.170192 11.310376 6.892923 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338082 1.550160 0.000000 14 C 4.755481 2.547809 1.560031 0.000000 15 C 5.826358 3.914167 2.550840 1.534582 0.000000 16 C 5.434277 2.956683 2.519002 1.506615 2.483368 17 C 7.215582 4.762386 4.811288 3.914166 4.678168 18 C 6.677822 4.354919 4.269537 3.669997 4.344963 19 C 10.407958 8.932855 8.939007 8.923500 9.256153 20 C 7.403250 5.333033 5.288328 4.936960 5.476353 21 C 8.391728 6.365221 6.524808 6.143524 6.766192 22 C 9.277788 7.445257 7.594942 7.343099 7.880532 23 C 9.278825 7.635934 7.630129 7.537698 7.919490 24 C 8.396298 6.804116 6.609831 6.600683 6.860272 25 C 7.412664 5.607002 5.352735 5.237720 5.549560 26 C 3.204919 2.506326 1.524001 2.531157 3.007162 27 C 3.587857 3.567802 2.536758 3.624014 3.676457 28 C 4.217591 4.697859 3.806899 4.769331 4.685521 29 C 4.521860 5.053483 4.347884 5.121482 5.139306 30 C 4.218846 4.367511 3.843106 4.414574 4.681722 31 C 3.563524 3.090530 2.553901 3.112149 3.644772 32 H 3.131929 4.459647 5.181407 6.616784 7.566023 33 H 1.081521 2.857830 3.534905 4.811598 5.839055 34 H 4.335982 2.641033 1.931136 2.514721 3.078156 35 H 4.880571 2.763640 2.165415 1.093049 2.160092 36 H 8.138658 5.719211 5.869303 4.950119 5.679231 37 H 8.627184 6.511586 6.807012 6.303951 7.043409 38 H 10.116528 8.304717 8.554891 8.274608 8.861831 39 H 8.651070 7.269155 6.959504 7.081229 7.203053 40 H 6.859506 5.126891 4.641027 4.613301 4.772066 41 H 3.896904 3.818952 2.739078 3.875390 3.820024 42 H 5.345475 6.098429 5.430803 6.173393 6.108640 43 H 4.874321 5.044108 4.688131 5.085062 5.398940 44 H 2.738723 1.091277 2.188683 2.812188 4.235760 45 H 3.312565 1.091479 2.178692 2.764592 4.187956 46 H 5.997312 4.197189 2.769120 2.164536 1.091941 47 H 6.785943 4.711036 3.502246 2.169952 1.092060 48 H 5.787809 4.239952 2.811520 2.173062 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609048 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024653 2.501997 3.721347 1.400941 22 C 5.973040 4.402544 3.774237 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790013 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155520 3.758542 2.487135 3.722536 1.400320 26 C 3.861074 6.236513 5.759896 10.323088 6.779291 27 C 4.887446 7.253951 6.587901 10.602179 7.421280 28 C 6.137512 8.538913 7.937885 11.949971 8.802704 29 C 6.574836 8.974071 8.561756 12.972727 9.575972 30 C 5.854053 8.178043 7.946989 12.753249 9.093317 31 C 4.505948 6.812617 6.585389 11.492664 7.752481 32 H 6.796842 8.031554 7.134237 9.002549 7.240034 33 H 5.689132 7.595885 7.198514 11.306395 8.075374 34 H 2.495767 4.251778 3.235780 7.130291 3.835128 35 H 2.120691 4.258422 4.328405 9.804140 5.703487 36 H 3.489000 1.079841 2.209635 6.601187 2.936188 37 H 4.817963 2.735489 2.724587 4.588733 2.160623 38 H 6.862042 5.069071 4.649684 2.673028 3.405687 39 H 6.185237 5.879290 4.636429 2.673537 3.405709 40 H 3.775725 4.026667 2.685351 4.598118 2.150419 41 H 4.926018 7.182855 6.340646 9.870773 6.988769 42 H 7.640069 10.040843 9.639954 13.998131 10.649519 43 H 6.487415 8.717745 8.630193 13.626619 9.850528 44 H 3.344521 5.071059 4.942009 9.817083 6.063128 45 H 2.570076 3.922010 3.503993 8.052649 4.427772 46 H 2.756710 4.791886 4.175166 8.555568 5.069948 47 H 2.695448 4.495060 4.396465 9.427585 5.581906 48 H 3.437630 5.711891 5.399772 10.230740 6.521876 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398964 0.000000 25 C 2.416986 2.791748 2.407522 1.386993 0.000000 26 C 8.039245 9.088202 9.051452 7.958947 6.743621 27 C 8.741840 9.660646 9.427692 8.221757 7.128782 28 C 10.123715 11.046635 10.796276 9.572142 8.499468 29 C 10.855929 11.877898 11.756410 10.590710 9.437965 30 C 10.305131 11.424341 11.464049 10.394498 9.156319 31 C 8.941854 10.082093 10.177202 9.156427 7.889090 32 H 8.037842 8.492154 8.202520 7.416664 6.901111 33 H 9.087084 10.060642 10.124635 9.229672 8.164000 34 H 5.159261 6.045102 5.876352 4.760315 3.578677 35 H 6.797744 8.069432 8.394881 7.546084 6.169959 36 H 2.925090 4.245392 5.260855 5.279023 4.282767 37 H 1.084706 2.135951 3.387035 3.875675 3.403511 38 H 2.149581 1.084026 2.156412 3.409048 3.875727 39 H 3.875297 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145562 1.083807 41 H 8.330673 9.134841 8.768162 7.507130 6.515359 42 H 11.935317 12.947739 12.800242 11.615232 10.482634 43 H 11.012014 12.183261 12.308791 11.288494 10.018336 44 H 7.008926 8.169699 8.489861 7.733313 6.498631 45 H 5.362425 6.454184 6.740778 6.028664 4.845985 46 H 6.426871 7.412529 7.281893 6.126473 4.895001 47 H 6.781613 7.935094 8.076565 7.110846 5.798599 48 H 7.826537 8.927448 8.917155 7.806431 6.524488 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394853 2.381590 2.719148 2.393188 1.384714 32 H 5.538750 5.469469 6.254153 7.026225 7.080625 33 H 3.040271 3.527279 3.895306 3.877567 3.430226 34 H 3.200041 3.616566 5.002556 5.884003 5.639313 35 H 2.742171 4.021550 4.969117 5.020726 4.064968 36 H 7.287503 8.327875 9.606334 10.008011 9.165467 37 H 8.326378 9.167657 10.531403 11.147390 10.472907 38 H 10.061809 10.679221 12.065363 12.865143 12.364965 39 H 8.196499 8.277267 9.579781 10.692884 10.636840 40 H 5.934705 6.204141 7.555399 8.545961 8.357419 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744274 3.987372 4.914038 4.965444 4.031952 45 H 3.457133 4.471219 5.688208 6.113001 5.416578 46 H 3.348296 3.695867 4.802825 5.519193 5.292214 47 H 4.008169 4.731926 5.658276 5.991893 5.437161 48 H 2.668166 3.178411 3.940007 4.283152 3.913536 31 32 33 34 35 31 C 0.000000 32 H 6.384108 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950634 4.913450 0.000000 35 H 2.795587 7.125442 4.725418 3.519431 0.000000 36 H 7.804235 8.852240 8.521314 5.292199 5.201295 37 H 9.091269 8.502364 9.252726 5.687978 6.804477 38 H 11.009222 9.259705 10.901089 7.068892 8.938571 39 H 9.471194 7.452980 9.514859 5.040378 8.089239 40 H 7.146330 6.509076 7.576634 2.788378 5.628608 41 H 3.371775 5.127263 4.112888 3.184806 4.515872 42 H 3.388295 7.785652 4.639529 6.936892 6.027637 43 H 2.134419 7.874691 3.947423 6.557148 4.532972 44 H 2.797416 5.164551 2.698681 3.628772 2.582705 45 H 4.098320 4.601373 3.800505 2.523086 3.094049 46 H 4.289842 7.314888 6.172620 2.630085 3.062832 47 H 4.443122 8.542950 6.760338 3.901374 2.515369 48 H 3.113515 7.776553 5.645947 3.729980 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305756 0.000000 38 H 4.709726 2.464665 0.000000 39 H 6.293375 4.959749 4.301511 0.000000 40 H 4.752429 4.297733 4.959515 2.479670 0.000000 41 H 8.259624 8.869236 10.176420 7.457877 5.543184 42 H 11.070220 12.230487 13.939282 11.678508 9.571337 43 H 9.653174 11.093966 13.090584 11.585182 9.263848 44 H 5.957426 7.007572 8.972066 8.262127 6.071188 45 H 4.828110 5.471231 7.275454 6.601046 4.537825 46 H 5.804965 6.862497 8.439967 6.354603 4.009920 47 H 5.388676 6.970222 8.868782 7.527498 5.132542 48 H 6.710756 8.106137 9.919319 8.072163 5.681456 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956992 2.529371 0.000000 44 H 4.481402 5.962655 4.503882 0.000000 45 H 4.552238 7.168348 6.065376 1.778310 0.000000 46 H 3.524344 6.482501 6.128993 4.755617 4.375886 47 H 4.897005 6.912710 6.021868 4.917778 4.847735 48 H 3.518080 5.186001 4.624909 4.443383 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360640 0.0722584 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115167439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000040 0.000026 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3025 2529. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000003297 -0.000001388 2 9 -0.000001034 -0.000001282 -0.000000225 3 9 0.000001235 0.000003276 0.000001047 4 8 0.000000674 0.000000940 0.000000320 5 7 -0.000002836 0.000001045 0.000001146 6 7 -0.000002034 0.000001674 0.000001580 7 7 -0.000003170 0.000002241 0.000002319 8 7 0.000000472 -0.000000827 -0.000000697 9 7 0.000001098 0.000001262 -0.000000026 10 6 -0.000002528 0.000002504 0.000001625 11 6 -0.000002959 0.000000887 0.000001327 12 6 -0.000001041 -0.000000369 0.000000078 13 6 -0.000000585 -0.000000233 0.000000217 14 6 0.000001286 -0.000000649 -0.000000599 15 6 0.000001704 -0.000000929 -0.000000960 16 6 0.000000643 -0.000002111 -0.000000701 17 6 0.000000091 -0.000003060 -0.000001217 18 6 0.000000433 -0.000001626 -0.000000914 19 6 0.000001181 0.000000707 0.000000106 20 6 0.000000545 -0.000001031 -0.000000675 21 6 0.000000190 -0.000001745 -0.000000784 22 6 0.000000202 -0.000001076 -0.000000758 23 6 0.000001059 0.000000006 -0.000000131 24 6 0.000001138 0.000000900 -0.000000171 25 6 0.000001386 0.000000055 -0.000000304 26 6 0.000000181 0.000000434 -0.000000080 27 6 0.000000714 0.000001529 0.000000711 28 6 0.000000440 0.000002240 0.000000602 29 6 0.000000498 0.000001398 0.000000391 30 6 -0.000000357 0.000000127 0.000000439 31 6 -0.000000549 -0.000000157 -0.000000234 32 1 -0.000003033 0.000003176 0.000002395 33 1 -0.000002673 0.000001116 0.000001213 34 1 0.000000408 0.000000612 0.000000027 35 1 0.000000188 -0.000001715 -0.000000892 36 1 -0.000000092 -0.000003649 -0.000001574 37 1 -0.000000467 -0.000002582 -0.000000969 38 1 -0.000000126 -0.000001568 -0.000000619 39 1 0.000001976 0.000001645 0.000000130 40 1 0.000001686 0.000000601 -0.000000266 41 1 0.000000942 0.000002342 0.000000691 42 1 0.000000267 0.000001762 0.000000739 43 1 -0.000000832 -0.000000395 0.000000095 44 1 -0.000002143 -0.000000935 0.000000101 45 1 -0.000001661 -0.000000697 0.000000250 46 1 0.000002626 -0.000000116 -0.000000810 47 1 0.000002588 -0.000001766 -0.000001541 48 1 0.000002227 -0.000000666 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000103 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= 6.41D-11 DEPred=-5.17D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00192 0.00261 0.00307 0.00369 0.00682 Eigenvalues --- 0.00830 0.01001 0.01330 0.01482 0.01647 Eigenvalues --- 0.01756 0.01828 0.01930 0.02099 0.02106 Eigenvalues --- 0.02151 0.02161 0.02194 0.02201 0.02204 Eigenvalues --- 0.02212 0.02217 0.02232 0.02234 0.02244 Eigenvalues --- 0.02269 0.02272 0.02287 0.02321 0.02445 Eigenvalues --- 0.02491 0.02861 0.03152 0.03881 0.04557 Eigenvalues --- 0.04924 0.05161 0.05352 0.05515 0.05570 Eigenvalues --- 0.05665 0.06016 0.06538 0.06917 0.07377 Eigenvalues --- 0.07953 0.08376 0.08747 0.09564 0.12748 Eigenvalues --- 0.14760 0.15651 0.15949 0.15980 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16045 0.16071 0.16273 0.17228 0.17698 Eigenvalues --- 0.18943 0.20166 0.21969 0.22027 0.22078 Eigenvalues --- 0.22791 0.22967 0.23493 0.23734 0.24116 Eigenvalues --- 0.24645 0.24701 0.24919 0.24944 0.25013 Eigenvalues --- 0.25150 0.25737 0.25908 0.26720 0.27556 Eigenvalues --- 0.29076 0.29391 0.29930 0.30679 0.31483 Eigenvalues --- 0.33235 0.34265 0.34516 0.34593 0.34658 Eigenvalues --- 0.34719 0.34893 0.35008 0.35447 0.35485 Eigenvalues --- 0.35506 0.35524 0.35552 0.35596 0.35660 Eigenvalues --- 0.35746 0.35830 0.36116 0.36378 0.37754 Eigenvalues --- 0.38888 0.39763 0.40213 0.42483 0.42582 Eigenvalues --- 0.43220 0.43975 0.45840 0.46187 0.46593 Eigenvalues --- 0.46950 0.47166 0.47245 0.47577 0.47746 Eigenvalues --- 0.48058 0.49355 0.50320 0.52306 0.52545 Eigenvalues --- 0.53459 0.53756 0.54235 0.56600 0.60110 Eigenvalues --- 0.65021 0.68048 1.30455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.56902503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57866 0.42134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86688 0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91996 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91085 A31 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 -0.00000 0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 -0.00000 0.00000 -0.00000 2.13617 A41 2.15901 -0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 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-2.99174 0.00000 -0.00001 0.00001 0.00000 -2.99174 D8 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08405 -0.00000 -0.00000 -0.00001 -0.00001 3.08404 D10 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07849 0.00000 0.00000 0.00001 0.00001 -3.07848 D13 0.07124 0.00000 0.00000 0.00001 0.00001 0.07125 D14 -1.57553 -0.00000 0.00000 0.00000 0.00000 -1.57553 D15 2.56947 0.00000 0.00000 0.00000 0.00000 2.56948 D16 0.51650 0.00000 0.00000 0.00000 0.00000 0.51650 D17 1.48813 -0.00000 -0.00000 -0.00001 -0.00001 1.48812 D18 -0.65005 -0.00000 -0.00000 -0.00001 -0.00001 -0.65006 D19 -2.70303 -0.00000 -0.00000 -0.00001 -0.00001 -2.70304 D20 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 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-0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 0.00000 -3.13908 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 0.000021 0.000004 NO Predicted change in Energy=-3.297959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.944640 6.662051 2 9 0 -2.015812 10.801262 2.890764 3 9 0 2.345758 9.537589 -0.061184 4 8 0 1.107318 8.410641 4.436703 5 7 0 1.135630 11.166856 5.059070 6 7 0 2.179992 10.896510 5.867470 7 7 0 2.709426 12.546132 4.417481 8 7 0 -0.482217 7.355778 6.490054 9 7 0 3.711437 4.228801 12.043199 10 6 0 3.096568 11.747782 5.447571 11 6 0 1.470215 12.146309 4.199438 12 6 0 -0.086484 10.391521 5.136532 13 6 0 -0.045264 9.172134 4.180293 14 6 0 -1.329625 8.305960 4.364290 15 6 0 -1.301499 7.077250 3.445366 16 6 0 -1.462132 7.859050 5.796981 17 6 0 -2.194840 7.254639 8.034007 18 6 0 -0.875708 7.013218 7.768942 19 6 0 2.937640 4.701802 11.323411 20 6 0 0.107758 6.425897 8.697057 21 6 0 -0.142586 6.375394 10.074523 22 6 0 0.779809 5.808014 10.939369 23 6 0 1.975765 5.288779 10.429595 24 6 0 2.242238 5.341704 9.057263 25 6 0 1.310297 5.908164 8.200317 26 6 0 0.058552 9.665424 2.742076 27 6 0 1.172731 9.356795 1.962742 28 6 0 1.261842 9.847925 0.669272 29 6 0 0.281025 10.645954 0.102856 30 6 0 -0.835392 10.960041 0.871432 31 6 0 -0.924255 10.467939 2.162700 32 1 0 4.075218 11.799040 5.903066 33 1 0 0.787044 12.529994 3.453951 34 1 0 0.981011 7.981524 5.302117 35 1 0 -2.195636 8.925337 4.117000 36 1 0 -2.751462 7.049457 8.936299 37 1 0 -1.056424 6.797222 10.478935 38 1 0 0.584983 5.772007 12.005135 39 1 0 3.171309 4.938345 8.670631 40 1 0 1.505912 5.946854 7.135012 41 1 0 1.964476 8.741322 2.369799 42 1 0 0.393647 11.009100 -0.911518 43 1 0 -1.635857 11.580328 0.485812 44 1 0 -0.933764 11.037840 4.901430 45 1 0 -0.172732 10.050787 6.169871 46 1 0 -0.412609 6.478398 3.654142 47 1 0 -2.188503 6.461708 3.609466 48 1 0 -1.281054 7.383843 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824963 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662368 4.225984 4.799452 0.000000 5 N 5.454527 3.842759 5.507806 2.825750 0.000000 6 N 5.983005 5.145350 6.084660 3.062232 1.348069 7 N 7.641298 5.263393 5.407590 4.435020 2.188806 8 N 2.555611 5.213268 7.461666 2.802785 4.380578 9 N 9.344182 12.639846 13.287754 9.062450 10.175925 10 C 7.256618 5.793928 5.982897 4.014409 2.081751 11 C 6.585804 3.959061 5.071972 3.760745 1.345452 12 C 4.073007 2.988925 5.801832 2.416362 1.449382 13 C 4.022395 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440264 3.839912 15 C 3.722951 3.832244 5.625979 2.926274 5.026780 16 C 1.734530 4.172442 7.185793 2.959169 4.270183 17 C 1.717148 6.250084 9.558296 5.018086 5.936980 18 C 2.539682 6.280585 8.835223 4.121771 5.351785 19 C 8.189204 11.526042 12.383221 8.033201 9.180748 20 C 3.984725 7.574062 9.560233 4.805095 6.063676 21 C 4.697108 8.643129 10.905223 6.122867 7.053135 22 C 6.072070 9.875630 11.720670 7.011818 7.963775 23 C 6.755770 10.156483 11.324563 6.812853 8.006257 24 C 6.293482 9.271649 10.038040 5.661801 7.151400 25 C 4.977496 7.949639 9.082803 4.524199 6.127951 26 C 5.240011 2.369647 3.620210 2.355027 2.963589 27 C 6.417385 3.621397 2.346265 2.649522 3.586773 28 C 7.575360 4.072701 1.343409 4.035245 4.585393 29 C 7.800290 3.615524 2.349150 4.945869 5.056258 30 C 6.866664 2.344419 3.607334 4.794238 4.632927 31 C 5.546901 1.353764 4.062536 3.678430 3.622233 32 H 8.060425 6.868055 6.608894 4.737077 3.123005 33 H 6.736542 3.340913 4.872397 4.247051 2.134494 34 H 4.172150 4.769329 5.748815 0.974185 3.198331 35 H 2.833383 2.248353 6.201318 3.358069 4.124226 36 H 2.453232 7.153022 10.636125 6.081888 6.862606 37 H 4.418213 8.633256 11.409582 6.617663 7.298886 38 H 6.771840 10.729833 12.762288 8.032209 8.812233 39 H 7.120620 9.730719 9.903493 5.851755 7.482093 40 H 4.918024 7.347208 8.086034 3.675594 5.629837 41 H 6.583251 4.511924 2.586329 2.261894 3.715156 42 H 8.832761 4.506222 2.588271 5.988722 6.018583 43 H 7.288741 2.556385 4.508353 5.760336 5.363468 44 H 4.097060 2.295555 6.134620 3.359190 2.079397 45 H 3.530479 3.835714 6.740342 2.707854 2.047267 46 H 4.207424 4.673346 5.547151 2.579951 5.133470 47 H 3.481002 4.402055 6.595016 3.917281 5.940508 48 H 4.618762 3.530192 4.882204 3.304287 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473449 6.435986 0.000000 9 N 9.216468 11.328442 7.629033 0.000000 10 C 1.319505 1.359532 5.760571 10.020751 0.000000 11 C 2.201843 1.320244 5.657570 11.368139 2.088464 12 C 2.434379 3.602291 3.347291 10.005267 3.473905 13 C 3.282043 4.362160 2.970703 10.018715 4.255710 14 C 4.613882 5.856263 2.477866 10.049934 5.710588 15 C 5.707374 6.851365 3.165269 10.352097 6.720542 16 C 4.743016 6.424458 1.301486 8.885931 6.002173 17 C 6.090670 8.070377 2.308051 7.753285 7.407901 18 C 5.294606 7.395851 1.381209 6.860331 6.601806 19 C 8.289495 10.453586 6.488478 1.157837 9.175870 20 C 5.682173 7.908269 2.466498 5.386131 6.914811 21 C 6.598041 8.843874 3.731610 4.830843 7.795086 22 C 7.319662 9.573958 4.876955 3.508105 8.414753 23 C 7.231966 9.452669 5.082730 2.596118 8.233801 24 C 6.405819 8.581936 4.250848 3.508976 7.402540 25 C 5.575135 7.767241 2.869441 4.832544 6.698471 26 C 3.972930 4.258239 4.435565 11.375910 4.570062 27 C 4.316503 4.308021 5.219145 11.591245 4.643490 28 C 5.381802 4.839926 6.567651 12.920576 5.459653 29 C 6.074507 5.303188 7.225241 13.982825 6.140626 30 C 5.835835 5.258886 6.684636 13.812734 6.084562 31 C 4.852355 4.754636 5.348545 12.571426 5.347466 32 H 2.099454 2.151859 6.391975 9.754081 1.080675 33 H 3.230116 2.150396 6.132003 12.297848 3.149647 34 H 3.202237 4.960408 1.985897 8.184152 4.322204 35 H 5.108404 6.104104 3.321250 10.944204 6.143618 36 H 6.966833 8.969640 3.350734 7.705712 8.273146 37 H 6.967363 9.163668 4.068521 5.637039 8.189628 38 H 8.153252 10.391079 5.836383 3.486782 9.220608 39 H 6.658839 8.728175 4.893582 3.488468 7.534065 40 H 5.153652 7.237671 2.520654 5.648571 6.247272 41 H 4.113999 4.384579 4.988240 10.816163 4.448946 42 H 7.011304 6.010285 8.300432 14.993495 6.949061 43 H 6.632538 5.939048 7.431597 14.704139 6.858786 44 H 3.263233 3.972655 4.035493 10.906227 4.128665 45 H 2.518334 4.195766 2.731551 9.136645 3.753643 46 H 5.580333 6.866381 2.969350 9.614818 6.580055 47 H 6.621918 7.852567 3.465337 10.532000 7.697609 48 H 6.029977 6.830432 4.170203 11.310396 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338077 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826352 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956689 2.519005 1.506616 2.483366 17 C 7.215607 4.762411 4.811297 3.914167 4.678157 18 C 6.677824 4.354927 4.269539 3.669998 4.344964 19 C 10.407930 8.932844 8.939000 8.923501 9.256168 20 C 7.403241 5.333033 5.288326 4.936960 5.476360 21 C 8.391734 6.365231 6.524812 6.143525 6.766195 22 C 9.277786 7.445261 7.594943 7.343100 7.880538 23 C 9.278801 7.635925 7.630123 7.537699 7.919504 24 C 8.396257 6.804096 6.609818 6.600683 6.860290 25 C 7.412628 5.606983 5.352723 5.237720 5.549576 26 C 3.204916 2.506327 1.524001 2.531157 3.007158 27 C 3.587854 3.567804 2.536758 3.624013 3.676453 28 C 4.217589 4.697860 3.806900 4.769331 4.685516 29 C 4.521861 5.053484 4.347885 5.121483 5.139300 30 C 4.218848 4.367511 3.843107 4.414574 4.681715 31 C 3.563526 3.090530 2.553902 3.112149 3.644766 32 H 3.131930 4.459647 5.181405 6.616779 7.566021 33 H 1.081521 2.857831 3.534902 4.811597 5.839050 34 H 4.335972 2.641032 1.931135 2.514720 3.078163 35 H 4.880566 2.763632 2.165413 1.093049 2.160093 36 H 8.138692 5.719241 5.869315 4.950119 5.679217 37 H 8.627208 6.511607 6.807021 6.303952 7.043406 38 H 10.116535 8.304727 8.554896 8.274609 8.861835 39 H 8.651013 7.269126 6.959486 7.081229 7.203077 40 H 6.859453 5.126861 4.641007 4.613301 4.772089 41 H 3.896898 3.818954 2.739077 3.875388 3.820022 42 H 5.345476 6.098430 5.430804 6.173393 6.108634 43 H 4.874325 5.044108 4.688131 5.085062 5.398932 44 H 2.738725 1.091277 2.188682 2.812186 4.235755 45 H 3.312566 1.091479 2.178692 2.764587 4.187954 46 H 5.997299 4.197186 2.769114 2.164535 1.091942 47 H 6.785939 4.711034 3.502245 2.169953 1.092060 48 H 5.787808 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721348 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539750 4.939031 3.765012 2.455297 2.420997 25 C 4.155519 3.758542 2.487136 3.722536 1.400320 26 C 3.861076 6.236521 5.759898 10.323081 6.779288 27 C 4.887446 7.253954 6.587899 10.602169 7.421275 28 C 6.137512 8.538917 7.937884 11.949960 8.802699 29 C 6.574838 8.974079 8.561758 12.972718 9.575970 30 C 5.854057 8.178055 7.946992 12.753242 9.093316 31 C 4.505953 6.812630 6.585394 11.492658 7.752482 32 H 6.796839 8.031570 7.134231 9.002500 7.240013 33 H 5.689139 7.595915 7.198522 11.306372 8.075369 34 H 2.495764 4.251778 3.235776 7.130284 3.835122 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817963 2.735487 2.724586 4.588733 2.160623 38 H 6.862041 5.069070 4.649683 2.673029 3.405686 39 H 6.185237 5.879290 4.636429 2.673536 3.405708 40 H 3.775726 4.026669 2.685352 4.598118 2.150419 41 H 4.926015 7.182854 6.340642 9.870762 6.988762 42 H 7.640072 10.040850 9.639955 13.998122 10.649516 43 H 6.487419 8.717758 8.630198 13.626612 9.850528 44 H 3.344531 5.071091 4.942022 9.817077 6.063132 45 H 2.570079 3.922036 3.504002 8.052641 4.427773 46 H 2.756711 4.791880 4.175174 8.555591 5.069963 47 H 2.695441 4.495036 4.396458 9.427596 5.581906 48 H 3.437630 5.711881 5.399774 10.230759 6.521884 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039249 9.088203 9.051446 7.958934 6.743609 27 C 8.741841 9.660645 9.427683 8.221741 7.128767 28 C 10.123716 11.046634 10.796268 9.572126 8.499453 29 C 10.855933 11.877899 11.756403 10.590696 9.437952 30 C 10.305136 11.424343 11.464043 10.394486 9.156309 31 C 8.941860 10.082096 10.177198 9.156416 7.889080 32 H 8.037839 8.492141 8.202479 7.416600 6.901056 33 H 9.087094 10.060644 10.124616 9.229637 8.163971 34 H 5.159262 6.045100 5.876346 4.760301 3.578661 35 H 6.797742 8.069430 8.394879 7.546082 6.169957 36 H 2.925089 4.245391 5.260855 5.279023 4.282768 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134838 8.768152 7.507112 6.515341 42 H 11.935320 12.947739 12.800235 11.615217 10.482621 43 H 11.012019 12.183264 12.308787 11.288482 10.018326 44 H 7.008941 8.169708 8.489857 7.733298 6.498618 45 H 5.362437 6.454190 6.740772 6.028646 4.845968 46 H 6.426882 7.412544 7.281915 6.126500 4.895026 47 H 6.781606 7.935091 8.076574 7.110863 5.798614 48 H 7.826542 8.927457 8.917171 7.806453 6.524507 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538753 5.469474 6.254161 7.026233 7.080632 33 H 3.040268 3.527272 3.895300 3.877564 3.430227 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021552 4.969120 5.020730 4.064972 36 H 7.287513 8.327880 9.606339 10.008021 9.165482 37 H 8.326388 9.167665 10.531411 11.147400 10.472918 38 H 10.061814 10.679223 12.065365 12.865147 12.364971 39 H 8.196480 8.277245 9.579759 10.692863 10.636821 40 H 5.934686 6.204118 7.555376 8.545941 8.357402 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031949 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348282 3.695850 4.802807 5.519175 5.292197 47 H 4.008168 4.731925 5.658276 5.991894 5.437162 48 H 2.668166 3.178416 3.940009 4.283148 3.913527 31 32 33 34 35 31 C 0.000000 32 H 6.384113 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950625 4.913443 0.000000 35 H 2.795590 7.125435 4.725418 3.519428 0.000000 36 H 7.804251 8.852265 8.521352 5.292200 5.201298 37 H 9.091281 8.502382 9.252753 5.687983 6.804476 38 H 11.009228 9.259704 10.901100 7.068894 8.938569 39 H 9.471178 7.452892 9.514809 5.040360 8.089237 40 H 7.146314 6.509001 7.576589 2.788352 5.628607 41 H 3.371775 5.127266 4.112879 3.184806 4.515873 42 H 3.388295 7.785662 4.639526 6.936893 6.027641 43 H 2.134419 7.874698 3.947426 6.557148 4.532975 44 H 2.797413 5.164553 2.698685 3.628772 2.582696 45 H 4.098319 4.601375 3.800508 2.523087 3.094035 46 H 4.289827 7.314881 6.172606 2.630092 3.062831 47 H 4.443122 8.542945 6.760337 3.901374 2.515375 48 H 3.113508 7.776560 5.645943 3.729993 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305754 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293376 4.959749 4.301510 0.000000 40 H 4.752431 4.297734 4.959515 2.479670 0.000000 41 H 8.259624 8.869242 10.176421 7.457852 5.543156 42 H 11.070230 12.230496 13.939286 11.678487 9.571317 43 H 9.653191 11.093978 13.090590 11.585165 9.263833 44 H 5.957465 7.007599 8.972080 8.262102 6.071165 45 H 4.828141 5.471255 7.275466 6.601020 4.537798 46 H 5.804956 6.862502 8.439980 6.354635 4.009952 47 H 5.388647 6.970206 8.868775 7.527523 5.132568 48 H 6.710742 8.106136 9.919326 8.072190 5.681480 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481401 5.962652 4.503878 0.000000 45 H 4.552242 7.168349 6.065374 1.778310 0.000000 46 H 3.524329 6.482482 6.128976 4.755612 4.375888 47 H 4.897003 6.912711 6.021868 4.917776 4.847730 48 H 3.518091 5.185997 4.624898 4.443377 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115491349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000014 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2940 2764. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000017 -0.000003218 -0.000001383 2 9 -0.000001025 -0.000001380 -0.000000300 3 9 0.000001229 0.000003277 0.000001077 4 8 0.000000510 0.000001007 0.000000207 5 7 -0.000002024 0.000000766 0.000001029 6 7 -0.000002243 0.000001516 0.000001324 7 7 -0.000003185 0.000002437 0.000001917 8 7 0.000000682 -0.000001074 -0.000000621 9 7 0.000001256 0.000001190 0.000000164 10 6 -0.000002932 0.000002359 0.000002073 11 6 -0.000002710 0.000001421 0.000001388 12 6 -0.000001625 -0.000000222 0.000000375 13 6 0.000000016 -0.000000064 0.000000024 14 6 0.000000558 -0.000001221 -0.000000736 15 6 0.000002053 -0.000000930 -0.000001076 16 6 0.000000471 -0.000001630 -0.000000919 17 6 0.000000211 -0.000002915 -0.000001387 18 6 0.000000331 -0.000001704 -0.000000725 19 6 0.000001130 0.000000680 0.000000014 20 6 0.000000614 -0.000001068 -0.000000729 21 6 0.000000115 -0.000001676 -0.000000746 22 6 0.000000188 -0.000001048 -0.000000527 23 6 0.000000921 0.000000126 -0.000000319 24 6 0.000001455 0.000000687 -0.000000148 25 6 0.000001215 0.000000145 -0.000000311 26 6 0.000000025 0.000000496 0.000000226 27 6 0.000000623 0.000001700 0.000000549 28 6 0.000000744 0.000002100 0.000000690 29 6 0.000000176 0.000001402 0.000000584 30 6 -0.000000385 0.000000216 0.000000190 31 6 -0.000000440 -0.000000196 0.000000014 32 1 -0.000003045 0.000003194 0.000002338 33 1 -0.000002762 0.000000915 0.000001271 34 1 0.000000522 0.000000598 0.000000137 35 1 0.000000165 -0.000001845 -0.000000851 36 1 -0.000000047 -0.000003627 -0.000001618 37 1 -0.000000406 -0.000002593 -0.000001002 38 1 -0.000000105 -0.000001546 -0.000000643 39 1 0.000001918 0.000001628 0.000000126 40 1 0.000001644 0.000000569 -0.000000241 41 1 0.000001015 0.000002267 0.000000691 42 1 0.000000270 0.000001778 0.000000688 43 1 -0.000000759 -0.000000406 0.000000057 44 1 -0.000002001 -0.000000978 0.000000206 45 1 -0.000001609 -0.000000655 0.000000202 46 1 0.000002509 -0.000000167 -0.000000828 47 1 0.000002542 -0.000001720 -0.000001531 48 1 0.000002180 -0.000000590 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001379 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 0.000000033 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= 1.82D-12 DEPred=-3.30D-11 R=-5.52D-02 Trust test=-5.52D-02 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00284 0.00359 0.00419 0.00679 Eigenvalues --- 0.00824 0.01013 0.01337 0.01423 0.01650 Eigenvalues --- 0.01757 0.01825 0.01930 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02194 0.02201 0.02204 Eigenvalues --- 0.02212 0.02218 0.02230 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02286 0.02320 0.02446 Eigenvalues --- 0.02492 0.02862 0.03154 0.03859 0.04549 Eigenvalues --- 0.04931 0.05183 0.05306 0.05473 0.05588 Eigenvalues --- 0.05665 0.05998 0.06601 0.06937 0.07291 Eigenvalues --- 0.07978 0.08395 0.08714 0.09511 0.12728 Eigenvalues --- 0.15166 0.15589 0.15941 0.15975 0.15990 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16014 Eigenvalues --- 0.16029 0.16073 0.16272 0.17264 0.17745 Eigenvalues --- 0.19042 0.19848 0.21946 0.22041 0.22108 Eigenvalues --- 0.22952 0.23009 0.23539 0.23735 0.24166 Eigenvalues --- 0.24641 0.24749 0.24926 0.24970 0.25016 Eigenvalues --- 0.25252 0.25692 0.25905 0.26638 0.27447 Eigenvalues --- 0.29091 0.29434 0.29863 0.30676 0.31540 Eigenvalues --- 0.33238 0.34265 0.34428 0.34583 0.34627 Eigenvalues --- 0.34734 0.34896 0.34989 0.35440 0.35483 Eigenvalues --- 0.35503 0.35521 0.35549 0.35590 0.35661 Eigenvalues --- 0.35773 0.35829 0.36112 0.36339 0.37697 Eigenvalues --- 0.38838 0.39701 0.40311 0.42575 0.42624 Eigenvalues --- 0.43208 0.43780 0.45841 0.46061 0.46618 Eigenvalues --- 0.46958 0.47079 0.47274 0.47472 0.47723 Eigenvalues --- 0.48056 0.49288 0.50274 0.51889 0.52673 Eigenvalues --- 0.53449 0.53751 0.54227 0.56424 0.60143 Eigenvalues --- 0.65002 0.68074 1.30557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.45243075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72445709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -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 0.000018 0.000004 NO Predicted change in Energy=-5.327557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963092 7.944677 6.662063 2 9 0 -2.015816 10.801251 2.890757 3 9 0 2.345766 9.537594 -0.061181 4 8 0 1.107323 8.410648 4.436707 5 7 0 1.135622 11.166866 5.059064 6 7 0 2.179986 10.896529 5.867465 7 7 0 2.709406 12.546156 4.417476 8 7 0 -0.482215 7.355771 6.490054 9 7 0 3.711424 4.228761 12.043191 10 6 0 3.096554 11.747810 5.447567 11 6 0 1.470198 12.146322 4.199433 12 6 0 -0.086488 10.391523 5.136530 13 6 0 -0.045262 9.172135 4.180293 14 6 0 -1.329619 8.305956 4.364290 15 6 0 -1.301484 7.077241 3.445372 16 6 0 -1.462127 7.859054 5.796984 17 6 0 -2.194829 7.254674 8.034019 18 6 0 -0.875703 7.013227 7.768947 19 6 0 2.937630 4.701769 11.323405 20 6 0 0.107759 6.425896 8.697059 21 6 0 -0.142580 6.375399 10.074526 22 6 0 0.779812 5.808009 10.939370 23 6 0 1.975759 5.288757 10.429591 24 6 0 2.242227 5.341676 9.057259 25 6 0 1.310289 5.908146 8.200315 26 6 0 0.058554 9.665422 2.742075 27 6 0 1.172736 9.356798 1.962744 28 6 0 1.261847 9.847926 0.669273 29 6 0 0.281026 10.645949 0.102853 30 6 0 -0.835394 10.960031 0.871427 31 6 0 -0.924256 10.467932 2.162696 32 1 0 4.075203 11.799077 5.903063 33 1 0 0.787024 12.530000 3.453945 34 1 0 0.981015 7.981527 5.302118 35 1 0 -2.195633 8.925326 4.116995 36 1 0 -2.751448 7.049509 8.936316 37 1 0 -1.056411 6.797239 10.478941 38 1 0 0.584989 5.772006 12.005137 39 1 0 3.171291 4.938305 8.670624 40 1 0 1.505901 5.946832 7.135009 41 1 0 1.964484 8.741329 2.369803 42 1 0 0.393649 11.009093 -0.911521 43 1 0 -1.635861 11.580313 0.485804 44 1 0 -0.933773 11.037837 4.901428 45 1 0 -0.172732 10.050790 6.169869 46 1 0 -0.412594 6.478392 3.654156 47 1 0 -2.188487 6.461698 3.609470 48 1 0 -1.281034 7.383829 2.397179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824945 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662362 4.225984 4.799452 0.000000 5 N 5.454500 3.842758 5.507802 2.825751 0.000000 6 N 5.982981 5.145349 6.084655 3.062234 1.348069 7 N 7.641270 5.263390 5.407591 4.435027 2.188806 8 N 2.555611 5.213271 7.461669 2.802790 4.380590 9 N 9.344182 12.639856 13.287760 9.062457 10.175957 10 C 7.256593 5.793926 5.982895 4.014415 2.081750 11 C 6.585775 3.959058 5.071973 3.760749 1.345452 12 C 4.072980 2.988926 5.801831 2.416362 1.449383 13 C 4.022384 2.863565 4.882691 1.405013 2.479048 14 C 2.842274 2.978030 5.883042 2.440265 3.839913 15 C 3.722968 3.832248 5.625983 2.926272 5.026780 16 C 1.734529 4.172439 7.185794 2.959169 4.270181 17 C 1.717148 6.250072 9.558295 5.018082 5.936962 18 C 2.539682 6.280583 8.835225 4.121772 5.351786 19 C 8.189205 11.526051 12.383227 8.033207 9.180777 20 C 3.984725 7.574064 9.560236 4.805099 6.063688 21 C 4.697108 8.643131 10.905224 6.122868 7.053142 22 C 6.072070 9.875635 11.720671 7.011820 7.963790 23 C 6.755770 10.156489 11.324567 6.812859 8.006282 24 C 6.293482 9.271657 10.038047 5.661810 7.151431 25 C 4.977496 7.949645 9.082809 4.524208 6.127977 26 C 5.240002 2.369646 3.620210 2.355027 2.963587 27 C 6.417380 3.621397 2.346265 2.649523 3.586771 28 C 7.575355 4.072701 1.343409 4.035245 4.585390 29 C 7.800283 3.615523 2.349150 4.945869 5.056255 30 C 6.866653 2.344419 3.607334 4.794238 4.632924 31 C 5.546889 1.353764 4.062536 3.678430 3.622230 32 H 8.060402 6.868053 6.608892 4.737083 3.123005 33 H 6.736511 3.340908 4.872399 4.247054 2.134493 34 H 4.172145 4.769329 5.748814 0.974185 3.198338 35 H 2.833380 2.248352 6.201316 3.358069 4.124228 36 H 2.453232 7.153007 10.636123 6.081883 6.862582 37 H 4.418213 8.633256 11.409581 6.617661 7.298885 38 H 6.771840 10.729837 12.762289 8.032211 8.812244 39 H 7.120621 9.730728 9.903503 5.851768 7.482131 40 H 4.918024 7.347213 8.086044 3.675608 5.629868 41 H 6.583249 4.511924 2.586328 2.261894 3.715154 42 H 8.832754 4.506222 2.588272 5.988722 6.018580 43 H 7.288729 2.556385 4.508353 5.760336 5.363466 44 H 4.097025 2.295558 6.134622 3.359190 2.079397 45 H 3.530450 3.835717 6.740340 2.707851 2.047267 46 H 4.207438 4.673351 5.547161 2.579951 5.133471 47 H 3.481029 4.402055 6.595018 3.917281 5.940508 48 H 4.618777 3.530198 4.882204 3.304282 5.218929 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473465 6.436001 0.000000 9 N 9.216508 11.328488 7.629033 0.000000 10 C 1.319504 1.359532 5.760588 10.020800 0.000000 11 C 2.201843 1.320244 5.657582 11.368176 2.088464 12 C 2.434379 3.602291 3.347300 10.005286 3.473905 13 C 3.282044 4.362163 2.970707 10.018723 4.255713 14 C 4.613884 5.856266 2.477865 10.049933 5.710592 15 C 5.707375 6.851369 3.165259 10.352081 6.720546 16 C 4.743016 6.424457 1.301486 8.885931 6.002173 17 C 6.090654 8.070359 2.308051 7.753285 7.407884 18 C 5.294610 7.395854 1.381209 6.860331 6.601811 19 C 8.289532 10.453628 6.488478 1.157837 9.175915 20 C 5.682190 7.908286 2.466498 5.386131 6.914830 21 C 6.598052 8.843884 3.731611 4.830843 7.795097 22 C 7.319682 9.573978 4.876956 3.508105 8.414775 23 C 7.231999 9.452704 5.082730 2.596118 8.233840 24 C 6.405860 8.581979 4.250847 3.508976 7.402587 25 C 5.575170 7.767276 2.869440 4.832544 6.698510 26 C 3.972928 4.258240 4.435568 11.375918 4.570062 27 C 4.316500 4.308024 5.219148 11.591252 4.643491 28 C 5.381798 4.839927 6.567654 12.920583 5.459652 29 C 6.074503 5.303186 7.225243 13.982833 6.140623 30 C 5.835832 5.258883 6.684638 13.812743 6.084559 31 C 4.852352 4.754634 5.348548 12.571434 5.347464 32 H 2.099454 2.151859 6.391994 9.754138 1.080675 33 H 3.230116 2.150396 6.132012 12.297880 3.149647 34 H 3.202247 4.960420 1.985901 8.184159 4.322216 35 H 5.108407 6.104105 3.321252 10.944206 6.143621 36 H 6.966811 8.969614 3.350733 7.705713 8.273121 37 H 6.967363 9.163666 4.068523 5.637039 8.189628 38 H 8.153267 10.391095 5.836384 3.486782 9.220625 39 H 6.658890 8.728230 4.893581 3.488468 7.534125 40 H 5.153694 7.237713 2.520651 5.648571 6.247318 41 H 4.113997 4.384584 4.988244 10.816170 4.448948 42 H 7.011300 6.010283 8.300434 14.993503 6.949057 43 H 6.632536 5.939044 7.431599 14.704149 6.858783 44 H 3.263232 3.972654 4.035498 10.906244 4.128664 45 H 2.518333 4.195765 2.731561 9.136663 3.753642 46 H 5.580335 6.866389 2.969336 9.614794 6.580061 47 H 6.621920 7.852570 3.465327 10.531980 7.697613 48 H 6.029975 6.830434 4.170194 11.310377 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338079 1.550160 0.000000 14 C 4.755478 2.547807 1.560031 0.000000 15 C 5.826355 3.914166 2.550840 1.534582 0.000000 16 C 5.434277 2.956684 2.519003 1.506615 2.483367 17 C 7.215588 4.762392 4.811290 3.914166 4.678165 18 C 6.677825 4.354924 4.269539 3.669997 4.344961 19 C 10.407963 8.932861 8.939008 8.923500 9.256152 20 C 7.403253 5.333039 5.288329 4.936959 5.476352 21 C 8.391742 6.365234 6.524814 6.143526 6.766189 22 C 9.277801 7.445269 7.594947 7.343100 7.880529 23 C 9.278829 7.635940 7.630130 7.537698 7.919489 24 C 8.396291 6.804115 6.609827 6.600681 6.860272 25 C 7.412656 5.606999 5.352731 5.237718 5.549560 26 C 3.204917 2.506327 1.524001 2.531157 3.007161 27 C 3.587855 3.567803 2.536758 3.624014 3.676456 28 C 4.217589 4.697860 3.806900 4.769331 4.685519 29 C 4.521859 5.053484 4.347885 5.121483 5.139304 30 C 4.218846 4.367512 3.843107 4.414574 4.681719 31 C 3.563523 3.090531 2.553902 3.112149 3.644769 32 H 3.131930 4.459647 5.181408 6.616783 7.566025 33 H 1.081521 2.857831 3.534902 4.811596 5.839051 34 H 4.335981 2.641035 1.931136 2.514718 3.078155 35 H 4.880566 2.763635 2.165414 1.093049 2.160093 36 H 8.138665 5.719218 5.869306 4.950119 5.679228 37 H 8.627205 6.511604 6.807021 6.303953 7.043405 38 H 10.116547 8.304733 8.554898 8.274610 8.861827 39 H 8.651056 7.269149 6.959497 7.081226 7.203055 40 H 6.859487 5.126880 4.641017 4.613298 4.772070 41 H 3.896901 3.818953 2.739077 3.875389 3.820024 42 H 5.345475 6.098430 5.430803 6.173394 6.108638 43 H 4.874322 5.044109 4.688131 5.085062 5.398937 44 H 2.738724 1.091277 2.188682 2.812186 4.235756 45 H 3.312566 1.091479 2.178692 2.764589 4.187954 46 H 5.997305 4.197186 2.769116 2.164536 1.091942 47 H 6.785940 4.711034 3.502246 2.169953 1.092060 48 H 5.787809 4.239953 2.811523 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501997 3.721348 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939032 3.765012 2.455297 2.420997 25 C 4.155518 3.758543 2.487135 3.722536 1.400320 26 C 3.861075 6.236515 5.759898 10.323088 6.779291 27 C 4.887446 7.253951 6.587900 10.602175 7.421278 28 C 6.137513 8.538915 7.937885 11.949967 8.802702 29 C 6.574837 8.974074 8.561757 12.972725 9.575972 30 C 5.854055 8.178048 7.946991 12.753250 9.093318 31 C 4.505951 6.812622 6.585392 11.492666 7.752484 32 H 6.796841 8.031555 7.134238 9.002553 7.240035 33 H 5.689134 7.595894 7.198520 11.306401 8.075378 34 H 2.495763 4.251775 3.235777 7.130291 3.835126 35 H 2.120691 4.258423 4.328406 9.804140 5.703486 36 H 3.489000 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735486 2.724587 4.588733 2.160623 38 H 6.862042 5.069070 4.649683 2.673029 3.405687 39 H 6.185235 5.879291 4.636429 2.673536 3.405708 40 H 3.775724 4.026670 2.685351 4.598118 2.150419 41 H 4.926016 7.182853 6.340644 9.870768 6.988765 42 H 7.640071 10.040846 9.639955 13.998128 10.649519 43 H 6.487417 8.717750 8.630197 13.626620 9.850530 44 H 3.344524 5.071067 4.942016 9.817092 6.063135 45 H 2.570076 3.922015 3.503999 8.052658 4.427779 46 H 2.756711 4.791887 4.175168 8.555569 5.069949 47 H 2.695444 4.495052 4.396458 9.427577 5.581898 48 H 3.437630 5.711888 5.399771 10.230741 6.521876 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386993 0.000000 26 C 8.039250 9.088206 9.051452 7.958942 6.743615 27 C 8.741842 9.660648 9.427688 8.221749 7.128774 28 C 10.123717 11.046637 10.796273 9.572133 8.499459 29 C 10.855934 11.877902 11.756409 10.590703 9.437958 30 C 10.305138 11.424346 11.464049 10.394494 9.156314 31 C 8.941862 10.082099 10.177204 9.156424 7.889086 32 H 8.037853 8.492166 8.202523 7.416655 6.901100 33 H 9.087099 10.060656 10.124640 9.229666 8.163993 34 H 5.159263 6.045103 5.876351 4.760310 3.578669 35 H 6.797745 8.069433 8.394881 7.546082 6.169957 36 H 2.925088 4.245391 5.260856 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330673 9.134840 8.768157 7.507120 6.515349 42 H 11.935322 12.947742 12.800240 11.615224 10.482626 43 H 11.012021 12.183268 12.308793 11.288490 10.018332 44 H 7.008941 8.169713 8.489869 7.733314 6.498630 45 H 5.362440 6.454198 6.740787 6.028665 4.845984 46 H 6.426870 7.412529 7.281894 6.126476 4.895004 47 H 6.781602 7.935083 8.076558 7.110842 5.798596 48 H 7.826536 8.927447 8.917156 7.806434 6.524491 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538753 5.469475 6.254160 7.026230 7.080629 33 H 3.040268 3.527274 3.895301 3.877563 3.430224 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742172 4.021551 4.969119 5.020728 4.064970 36 H 7.287506 8.327876 9.606336 10.008014 9.165472 37 H 8.326387 9.167664 10.531410 11.147399 10.472918 38 H 10.061816 10.679225 12.065367 12.865150 12.364974 39 H 8.196490 8.277255 9.579769 10.692872 10.636831 40 H 5.934694 6.204127 7.555385 8.545948 8.357409 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744274 3.987372 4.914038 4.965444 4.031952 45 H 3.457134 4.471220 5.688209 6.113002 5.416578 46 H 3.348289 3.695858 4.802816 5.519184 5.292205 47 H 4.008169 4.731927 5.658278 5.991896 5.437163 48 H 2.668167 3.178416 3.940010 4.283152 3.913532 31 32 33 34 35 31 C 0.000000 32 H 6.384111 0.000000 33 H 2.974547 4.164679 0.000000 34 H 4.434889 4.950638 4.913449 0.000000 35 H 2.795588 7.125438 4.725415 3.519428 0.000000 36 H 7.804241 8.852242 8.521324 5.292196 5.201296 37 H 9.091280 8.502382 9.252750 5.687982 6.804480 38 H 11.009232 9.259724 10.901110 7.068895 8.938573 39 H 9.471187 7.452962 9.514846 5.040370 8.089236 40 H 7.146321 6.509054 7.576617 2.788365 5.628605 41 H 3.371775 5.127268 4.112882 3.184805 4.515873 42 H 3.388295 7.785658 4.639525 6.936892 6.027639 43 H 2.134419 7.874694 3.947422 6.557148 4.532973 44 H 2.797416 5.164552 2.698685 3.628774 2.582698 45 H 4.098320 4.601374 3.800507 2.523089 3.094041 46 H 4.289834 7.314888 6.172611 2.630083 3.062832 47 H 4.443123 8.542950 6.760336 3.901369 2.515373 48 H 3.113512 7.776561 5.645944 3.729983 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305750 0.000000 38 H 4.709723 2.464664 0.000000 39 H 6.293378 4.959749 4.301511 0.000000 40 H 4.752433 4.297734 4.959515 2.479670 0.000000 41 H 8.259623 8.869240 10.176422 7.457863 5.543168 42 H 11.070223 12.230496 13.939288 11.678496 9.571324 43 H 9.653180 11.093978 13.090594 11.585174 9.263839 44 H 5.957435 7.007593 8.972084 8.262123 6.071180 45 H 4.828115 5.471251 7.275472 6.601043 4.537816 46 H 5.804966 6.862496 8.439966 6.354607 4.009927 47 H 5.388667 6.970209 8.868769 7.527497 5.132544 48 H 6.710752 8.106134 9.919318 8.072167 5.681461 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962655 4.503881 0.000000 45 H 4.552239 7.168348 6.065376 1.778310 0.000000 46 H 3.524337 6.482492 6.128984 4.755613 4.375886 47 H 4.897005 6.912712 6.021870 4.917775 4.847731 48 H 3.518088 5.186001 4.624904 4.443380 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360638 0.0722584 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113289835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000024 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1357 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1613 1396. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000075 -0.000003277 -0.000001442 2 9 -0.000001005 -0.000001341 -0.000000268 3 9 0.000001251 0.000003255 0.000001047 4 8 0.000000515 0.000000971 0.000000287 5 7 -0.000002456 0.000000795 0.000001098 6 7 -0.000002327 0.000001619 0.000001384 7 7 -0.000002989 0.000002286 0.000002147 8 7 0.000000445 -0.000000794 -0.000000675 9 7 0.000001198 0.000001227 0.000000095 10 6 -0.000002684 0.000002573 0.000001735 11 6 -0.000002794 0.000001151 0.000001509 12 6 -0.000001278 -0.000000230 0.000000270 13 6 -0.000000290 -0.000000133 0.000000048 14 6 0.000000788 -0.000000925 -0.000000672 15 6 0.000001939 -0.000000891 -0.000000984 16 6 0.000000785 -0.000001941 -0.000000738 17 6 0.000000065 -0.000003012 -0.000001260 18 6 0.000000553 -0.000001658 -0.000001066 19 6 0.000001107 0.000000728 -0.000000012 20 6 0.000000576 -0.000001070 -0.000000631 21 6 0.000000118 -0.000001734 -0.000000765 22 6 0.000000262 -0.000001087 -0.000000612 23 6 0.000000991 0.000000056 -0.000000175 24 6 0.000001344 0.000000772 -0.000000119 25 6 0.000001289 0.000000143 -0.000000345 26 6 0.000000097 0.000000483 0.000000147 27 6 0.000000616 0.000001643 0.000000619 28 6 0.000000590 0.000002180 0.000000649 29 6 0.000000306 0.000001384 0.000000522 30 6 -0.000000366 0.000000186 0.000000285 31 6 -0.000000446 -0.000000224 -0.000000046 32 1 -0.000003085 0.000003162 0.000002338 33 1 -0.000002764 0.000001008 0.000001210 34 1 0.000000522 0.000000601 0.000000087 35 1 0.000000192 -0.000001840 -0.000000874 36 1 -0.000000094 -0.000003671 -0.000001564 37 1 -0.000000441 -0.000002602 -0.000000997 38 1 -0.000000120 -0.000001564 -0.000000644 39 1 0.000001945 0.000001655 0.000000131 40 1 0.000001642 0.000000590 -0.000000230 41 1 0.000000988 0.000002284 0.000000686 42 1 0.000000274 0.000001773 0.000000710 43 1 -0.000000789 -0.000000382 0.000000072 44 1 -0.000002035 -0.000000960 0.000000163 45 1 -0.000001652 -0.000000661 0.000000219 46 1 0.000002546 -0.000000162 -0.000000834 47 1 0.000002551 -0.000001752 -0.000001540 48 1 0.000002198 -0.000000614 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003671 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000070 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= -1.55D-11 DEPred=-5.33D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00207 0.00269 0.00317 0.00372 0.00679 Eigenvalues --- 0.00830 0.01000 0.01328 0.01490 0.01648 Eigenvalues --- 0.01758 0.01831 0.01934 0.02099 0.02107 Eigenvalues --- 0.02152 0.02161 0.02194 0.02201 0.02204 Eigenvalues --- 0.02212 0.02216 0.02231 0.02234 0.02244 Eigenvalues --- 0.02269 0.02272 0.02287 0.02321 0.02447 Eigenvalues --- 0.02491 0.02865 0.03153 0.03887 0.04560 Eigenvalues --- 0.04927 0.05166 0.05356 0.05515 0.05567 Eigenvalues --- 0.05666 0.06026 0.06609 0.06958 0.07411 Eigenvalues --- 0.08004 0.08394 0.08764 0.09579 0.12741 Eigenvalues --- 0.14702 0.15636 0.15949 0.15978 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16015 Eigenvalues --- 0.16046 0.16068 0.16270 0.17198 0.17676 Eigenvalues --- 0.18938 0.20226 0.21989 0.21994 0.22084 Eigenvalues --- 0.22772 0.22961 0.23508 0.23774 0.24126 Eigenvalues --- 0.24647 0.24718 0.24929 0.24944 0.25020 Eigenvalues --- 0.25145 0.25752 0.25909 0.26739 0.27508 Eigenvalues --- 0.29082 0.29398 0.29987 0.30659 0.31573 Eigenvalues --- 0.33254 0.34260 0.34499 0.34595 0.34637 Eigenvalues --- 0.34722 0.34898 0.35005 0.35449 0.35484 Eigenvalues --- 0.35505 0.35527 0.35552 0.35595 0.35658 Eigenvalues --- 0.35765 0.35839 0.36118 0.36361 0.37707 Eigenvalues --- 0.38893 0.39714 0.40262 0.42535 0.42588 Eigenvalues --- 0.43239 0.43885 0.45840 0.46092 0.46589 Eigenvalues --- 0.46951 0.47238 0.47323 0.47614 0.47733 Eigenvalues --- 0.48056 0.49552 0.50304 0.52151 0.52484 Eigenvalues --- 0.53437 0.53733 0.54282 0.56546 0.60083 Eigenvalues --- 0.65073 0.68008 1.30526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.91090639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06817166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 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0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12111 -0.00000 0.00000 -0.00001 -0.00001 3.12110 D3 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11211 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22662 0.00000 0.00000 -0.00001 -0.00001 1.22661 D6 -0.89397 -0.00000 0.00000 -0.00002 -0.00002 -0.89398 D7 -2.99173 0.00000 0.00000 -0.00002 -0.00002 -2.99175 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 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D29 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94357 -0.00000 0.00000 -0.00001 -0.00001 0.94356 D31 3.07108 -0.00000 0.00000 -0.00001 -0.00001 3.07107 D32 -1.09655 -0.00000 0.00000 -0.00001 -0.00001 -1.09656 D33 3.06496 -0.00000 0.00000 -0.00001 -0.00001 3.06496 D34 -1.09071 -0.00000 0.00000 -0.00001 -0.00001 -1.09071 D35 1.02484 -0.00000 0.00000 -0.00001 -0.00001 1.02484 D36 -1.11304 -0.00000 0.00000 -0.00001 -0.00001 -1.11305 D37 1.01447 -0.00000 0.00000 -0.00001 -0.00001 1.01447 D38 3.13002 0.00000 0.00000 -0.00001 -0.00001 3.13002 D39 -1.00748 0.00000 0.00000 -0.00001 -0.00001 -1.00749 D40 1.11562 -0.00000 0.00000 -0.00001 -0.00001 1.11561 D41 -3.10290 0.00000 0.00000 -0.00001 -0.00001 -3.10291 D42 -3.12396 0.00000 0.00000 -0.00001 -0.00001 -3.12397 D43 -1.00086 -0.00000 0.00000 -0.00001 -0.00001 -1.00087 D44 1.06380 0.00000 0.00000 -0.00001 -0.00001 1.06379 D45 1.05502 0.00000 0.00000 -0.00001 -0.00001 1.05501 D46 -3.10507 -0.00000 0.00000 -0.00001 -0.00001 -3.10508 D47 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0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.496830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.944612 6.662044 2 9 0 -2.015807 10.801279 2.890772 3 9 0 2.345740 9.537569 -0.061195 4 8 0 1.107307 8.410625 4.436694 5 7 0 1.135654 11.166834 5.059068 6 7 0 2.180007 10.896483 5.867478 7 7 0 2.709467 12.546092 4.417483 8 7 0 -0.482222 7.355789 6.490057 9 7 0 3.711457 4.228854 12.043209 10 6 0 3.096594 11.747745 5.447581 11 6 0 1.470254 12.146281 4.199435 12 6 0 -0.086471 10.391516 5.136532 13 6 0 -0.045269 9.172130 4.180291 14 6 0 -1.329638 8.305969 4.364292 15 6 0 -1.301534 7.077265 3.445359 16 6 0 -1.462140 7.859051 5.796982 17 6 0 -2.194852 7.254612 8.033999 18 6 0 -0.875714 7.013213 7.768941 19 6 0 2.937655 4.701844 11.323418 20 6 0 0.107756 6.425902 8.697056 21 6 0 -0.142619 6.375335 10.074515 22 6 0 0.779781 5.807967 10.939363 23 6 0 1.975775 5.288808 10.429599 24 6 0 2.242279 5.341797 9.057277 25 6 0 1.310332 5.908244 8.200328 26 6 0 0.058546 9.665421 2.742074 27 6 0 1.172719 9.356783 1.962735 28 6 0 1.261831 9.847915 0.669266 29 6 0 0.281018 10.645955 0.102855 30 6 0 -0.835393 10.960051 0.871437 31 6 0 -0.924255 10.467947 2.162704 32 1 0 4.075241 11.798995 5.903083 33 1 0 0.787091 12.529966 3.453940 34 1 0 0.981002 7.981515 5.302112 35 1 0 -2.195644 8.925358 4.117014 36 1 0 -2.751477 7.049421 8.936286 37 1 0 -1.056488 6.797101 10.478921 38 1 0 0.584929 5.771910 12.005123 39 1 0 3.171379 4.938497 8.670652 40 1 0 1.505974 5.946982 7.135029 41 1 0 1.964459 8.741301 2.369787 42 1 0 0.393640 11.009102 -0.911518 43 1 0 -1.635853 11.580347 0.485820 44 1 0 -0.933744 11.037847 4.901435 45 1 0 -0.172720 10.050780 6.169870 46 1 0 -0.412647 6.478403 3.654121 47 1 0 -2.188541 6.461730 3.609466 48 1 0 -1.281100 7.383866 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824981 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454558 3.842765 5.507804 2.825746 0.000000 6 N 5.983029 5.145356 6.084675 3.062240 1.348069 7 N 7.641330 5.263405 5.407593 4.435017 2.188806 8 N 2.555611 5.213265 7.461664 2.802781 4.380561 9 N 9.344184 12.639835 13.287748 9.062443 10.175881 10 C 7.256643 5.793937 5.982915 4.014414 2.081750 11 C 6.585838 3.959071 5.071964 3.760737 1.345452 12 C 4.073037 2.988926 5.801831 2.416362 1.449382 13 C 4.022407 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978029 5.883041 2.440265 3.839912 15 C 3.722932 3.832236 5.625978 2.926279 5.026781 16 C 1.734530 4.172446 7.185792 2.959167 4.270185 17 C 1.717148 6.250095 9.558296 5.018089 5.936999 18 C 2.539683 6.280588 8.835223 4.121772 5.351783 19 C 8.189207 11.526032 12.383215 8.033194 9.180708 20 C 3.984726 7.574060 9.560231 4.805092 6.063660 21 C 4.697107 8.643146 10.905240 6.122887 7.053166 22 C 6.072069 9.875641 11.720684 7.011833 7.963791 23 C 6.755772 10.156475 11.324558 6.812847 8.006223 24 C 6.293486 9.271624 10.038014 5.661771 7.151318 25 C 4.977500 7.949615 9.082777 4.524165 6.127870 26 C 5.240021 2.369646 3.620210 2.355026 2.963590 27 C 6.417390 3.621397 2.346264 2.649522 3.586772 28 C 7.575365 4.072702 1.343409 4.035244 4.585393 29 C 7.800298 3.615523 2.349150 4.945868 5.056260 30 C 6.866675 2.344419 3.607334 4.794238 4.632930 31 C 5.546914 1.353765 4.062536 3.678430 3.622236 32 H 8.060448 6.868064 6.608920 4.737085 3.123005 33 H 6.736578 3.340921 4.872372 4.247036 2.134493 34 H 4.172155 4.769328 5.748815 0.974185 3.198320 35 H 2.833384 2.248353 6.201322 3.358069 4.124225 36 H 2.453230 7.153033 10.636125 6.081892 6.862630 37 H 4.418209 8.633292 11.409617 6.617701 7.298963 38 H 6.771837 10.729854 12.762314 8.032236 8.812275 39 H 7.120626 9.730679 9.903449 5.851706 7.481972 40 H 4.918033 7.347167 8.085986 3.675525 5.629708 41 H 6.583253 4.511923 2.586328 2.261893 3.715153 42 H 8.832768 4.506222 2.588272 5.988721 6.018585 43 H 7.288755 2.556386 4.508353 5.760336 5.363473 44 H 4.097098 2.295558 6.134618 3.359191 2.079398 45 H 3.530511 3.835713 6.740341 2.707854 2.047267 46 H 4.207409 4.673337 5.547140 2.579954 5.133469 47 H 3.480970 4.402050 6.595017 3.917284 5.940508 48 H 4.618742 3.530177 4.882209 3.304298 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473430 6.435968 0.000000 9 N 9.216413 11.328377 7.629035 0.000000 10 C 1.319504 1.359532 5.760552 10.020683 0.000000 11 C 2.201843 1.320244 5.657554 11.368088 2.088464 12 C 2.434378 3.602291 3.347280 10.005241 3.473904 13 C 3.282049 4.362162 2.970697 10.018705 4.255716 14 C 4.613885 5.856265 2.477868 10.049939 5.710592 15 C 5.707382 6.851367 3.165285 10.352128 6.720551 16 C 4.743015 6.424459 1.301486 8.885933 6.002172 17 C 6.090683 8.070396 2.308050 7.753287 7.407914 18 C 5.294599 7.395847 1.381209 6.860332 6.601798 19 C 8.289443 10.453528 6.488480 1.157837 9.175808 20 C 5.682150 7.908247 2.466498 5.386132 6.914785 21 C 6.598070 8.843905 3.731616 4.830843 7.795114 22 C 7.319675 9.573972 4.876959 3.508104 8.414764 23 C 7.231921 9.452620 5.082731 2.596118 8.233748 24 C 6.405718 8.581831 4.250846 3.508977 7.402427 25 C 5.575038 7.767144 2.869436 4.832545 6.698366 26 C 3.972940 4.258244 4.435561 11.375901 4.570073 27 C 4.316517 4.308025 5.219142 11.591238 4.643505 28 C 5.381816 4.839932 6.567649 12.920569 5.459671 29 C 6.074520 5.303197 7.225238 13.982816 6.140643 30 C 5.835846 5.258897 6.684634 13.812724 6.084577 31 C 4.852364 4.754645 5.348542 12.571416 5.347478 32 H 2.099454 2.151859 6.391955 9.754000 1.080675 33 H 3.230116 2.150397 6.131987 12.297801 3.149647 34 H 3.202232 4.960396 1.985893 8.184145 4.322196 35 H 5.108403 6.104106 3.321249 10.944202 6.143619 36 H 6.966850 8.969665 3.350734 7.705718 8.273164 37 H 6.967441 9.163752 4.068532 5.637037 8.189710 38 H 8.153294 10.391125 5.836389 3.486782 9.220652 39 H 6.658694 8.728019 4.893577 3.488470 7.533899 40 H 5.153500 7.237521 2.520645 5.648570 6.247111 41 H 4.114014 4.384579 4.988237 10.816157 4.448961 42 H 7.011318 6.010295 8.300430 14.993486 6.949079 43 H 6.632548 5.939061 7.431596 14.704129 6.858801 44 H 3.263230 3.972657 4.035485 10.906201 4.128663 45 H 2.518329 4.195765 2.731536 9.136617 3.753639 46 H 5.580343 6.866380 2.969374 9.614859 6.580063 47 H 6.621923 7.852569 3.465353 10.532034 7.697615 48 H 6.029990 6.830437 4.170218 11.310429 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550161 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826350 3.914167 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483367 17 C 7.215629 4.762431 4.811304 3.914166 4.678149 18 C 6.677823 4.354930 4.269540 3.670000 4.344972 19 C 10.407884 8.932820 8.938991 8.923505 9.256196 20 C 7.403224 5.333025 5.288323 4.936963 5.476376 21 C 8.391766 6.365260 6.524831 6.143533 6.766202 22 C 9.277802 7.445278 7.594956 7.343107 7.880551 23 C 9.278762 7.635905 7.630116 7.537703 7.919529 24 C 8.396169 6.804041 6.609790 6.600683 6.860326 25 C 7.412545 5.606927 5.352691 5.237719 5.549611 26 C 3.204915 2.506326 1.524001 2.531157 3.007155 27 C 3.587847 3.567803 2.536758 3.624013 3.676453 28 C 4.217584 4.697860 3.806900 4.769332 4.685513 29 C 4.521860 5.053483 4.347885 5.121483 5.139295 30 C 4.218852 4.367511 3.843107 4.414574 4.681709 31 C 3.563530 3.090530 2.553902 3.112149 3.644759 32 H 3.131930 4.459646 5.181412 6.616783 7.566033 33 H 1.081521 2.857830 3.534894 4.811593 5.839039 34 H 4.335959 2.641027 1.931134 2.514723 3.078176 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138719 5.719264 5.869323 4.950118 5.679206 37 H 8.627288 6.511672 6.807060 6.303965 7.043403 38 H 10.116579 8.304762 8.554919 8.274619 8.861842 39 H 8.650882 7.269045 6.959441 7.081225 7.203122 40 H 6.859322 5.126768 4.640950 4.613296 4.772139 41 H 3.896888 3.818953 2.739077 3.875389 3.820024 42 H 5.345476 6.098429 5.430803 6.173394 6.108629 43 H 4.874332 5.044108 4.688132 5.085063 5.398925 44 H 2.738728 1.091277 2.188684 2.812189 4.235757 45 H 3.312567 1.091479 2.178692 2.764586 4.187956 46 H 5.997293 4.197188 2.769113 2.164536 1.091942 47 H 6.785939 4.711035 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024647 2.501997 3.721347 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939037 3.765013 2.455297 2.420998 25 C 4.155517 3.758549 2.487137 3.722536 1.400320 26 C 3.861077 6.236527 5.759899 10.323073 6.779286 27 C 4.887445 7.253957 6.587899 10.602162 7.421273 28 C 6.137513 8.538920 7.937885 11.949954 8.802697 29 C 6.574839 8.974084 8.561759 12.972710 9.575968 30 C 5.854059 8.178062 7.946994 12.753234 9.093314 31 C 4.505955 6.812638 6.585396 11.492649 7.752480 32 H 6.796838 8.031580 7.134220 9.002427 7.239983 33 H 5.689141 7.595938 7.198522 11.306331 8.075355 34 H 2.495764 4.251781 3.235777 7.130278 3.835119 35 H 2.120691 4.258423 4.328404 9.804137 5.703483 36 H 3.489000 1.079841 2.209636 6.601192 2.936192 37 H 4.817971 2.735476 2.724587 4.588732 2.160623 38 H 6.862046 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879298 4.636431 2.673537 3.405709 40 H 3.775723 4.026680 2.685355 4.598117 2.150420 41 H 4.926013 7.182855 6.340641 9.870756 6.988759 42 H 7.640073 10.040855 9.639957 13.998114 10.649514 43 H 6.487423 8.717767 8.630201 13.626603 9.850527 44 H 3.344540 5.071116 4.942028 9.817053 6.063126 45 H 2.570083 3.922059 3.504004 8.052615 4.427762 46 H 2.756715 4.791877 4.175188 8.555631 5.069988 47 H 2.695439 4.495019 4.396463 9.427627 5.581922 48 H 3.437630 5.711873 5.399782 10.230789 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039267 9.088216 9.051439 7.958907 6.743581 27 C 8.741860 9.660659 9.427677 8.221714 7.128739 28 C 10.123734 11.046648 10.796262 9.572100 8.499427 29 C 10.855950 11.877912 11.756397 10.590670 9.437926 30 C 10.305154 11.424355 11.464036 10.394461 9.156284 31 C 8.941878 10.082108 10.177191 9.156391 7.889054 32 H 8.037866 8.492149 8.202417 7.416475 6.900942 33 H 9.087126 10.060660 10.124582 9.229557 8.163895 34 H 5.159280 6.045114 5.876340 4.760272 3.578626 35 H 6.797746 8.069432 8.394878 7.546076 6.169951 36 H 2.925080 4.245387 5.260861 5.279036 4.282781 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145560 1.083807 41 H 8.330690 9.134853 8.768147 7.507085 6.515312 42 H 11.935338 12.947753 12.800229 11.615192 10.482596 43 H 11.012037 12.183276 12.308780 11.288458 10.018303 44 H 7.008969 8.169724 8.489838 7.733248 6.498569 45 H 5.362467 6.454207 6.740750 6.028587 4.845906 46 H 6.426896 7.412566 7.281951 6.126549 4.895073 47 H 6.781602 7.935096 8.076602 7.110912 5.798662 48 H 7.826551 8.927472 8.917198 7.806489 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382450 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393187 1.384714 32 H 5.538768 5.469495 6.254185 7.026255 7.080650 33 H 3.040255 3.527250 3.895278 3.877548 3.430220 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020735 4.064976 36 H 7.287520 8.327883 9.606343 10.008026 9.165489 37 H 8.326425 9.167701 10.531448 11.147436 10.472955 38 H 10.061838 10.679249 12.065391 12.865172 12.364995 39 H 8.196437 8.277200 9.579715 10.692820 10.636780 40 H 5.934635 6.204065 7.555328 8.545896 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987369 4.914035 4.965439 4.031948 45 H 3.457133 4.471221 5.688210 6.113001 5.416577 46 H 3.348274 3.695841 4.802795 5.519162 5.292184 47 H 4.008168 4.731926 5.658276 5.991893 5.437160 48 H 2.668165 3.178421 3.940011 4.283143 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974545 4.164679 0.000000 34 H 4.434888 4.950620 4.913426 0.000000 35 H 2.795593 7.125435 4.725418 3.519429 0.000000 36 H 7.804260 8.852279 8.521382 5.292204 5.201295 37 H 9.091318 8.502463 9.252831 5.688018 6.804485 38 H 11.009251 9.259748 10.901143 7.068917 8.938573 39 H 9.471136 7.452707 9.514690 5.040314 8.089228 40 H 7.146269 6.508831 7.576469 2.788280 5.628598 41 H 3.371774 5.127287 4.112855 3.184806 4.515876 42 H 3.388295 7.785686 4.639511 6.936893 6.027646 43 H 2.134419 7.874715 3.947426 6.557148 4.532979 44 H 2.797413 5.164550 2.698691 3.628769 2.582695 45 H 4.098318 4.601370 3.800510 2.523081 3.094029 46 H 4.289817 7.314894 6.172589 2.630110 3.062831 47 H 4.443120 8.542953 6.760330 3.901385 2.515377 48 H 3.113498 7.776579 5.645930 3.730011 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305726 0.000000 38 H 4.709713 2.464662 0.000000 39 H 6.293392 4.959748 4.301511 0.000000 40 H 4.752450 4.297734 4.959515 2.479668 0.000000 41 H 8.259625 8.869277 10.176447 7.457806 5.543100 42 H 11.070234 12.230533 13.939311 11.678444 9.571273 43 H 9.653201 11.094015 13.090613 11.585125 9.263793 44 H 5.957493 7.007663 8.972115 8.262028 6.071085 45 H 4.828167 5.471325 7.275503 6.600936 4.537698 46 H 5.804951 6.862506 8.439996 6.354694 4.010018 47 H 5.388626 6.970182 8.868768 7.527589 5.132642 48 H 6.710730 8.106136 9.919336 8.072235 5.681525 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503878 0.000000 45 H 4.552241 7.168347 6.065374 1.778310 0.000000 46 H 3.524323 6.482468 6.128963 4.755613 4.375893 47 H 4.897005 6.912709 6.021866 4.917778 4.847730 48 H 3.518101 5.185992 4.624885 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117048272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000014 -0.000025 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1360 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3023 2457. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000195 -0.000003216 -0.000001542 2 9 -0.000000978 -0.000001344 -0.000000310 3 9 0.000001403 0.000003238 0.000000907 4 8 0.000000626 0.000000757 0.000000420 5 7 -0.000002623 0.000001386 0.000001016 6 7 -0.000002007 0.000001549 0.000001492 7 7 -0.000003179 0.000002482 0.000002342 8 7 0.000000517 -0.000001018 -0.000000564 9 7 0.000001056 0.000001277 -0.000000029 10 6 -0.000002587 0.000002307 0.000001708 11 6 -0.000003011 0.000000714 0.000001334 12 6 -0.000001233 -0.000000785 0.000000127 13 6 -0.000000543 0.000000446 0.000000166 14 6 0.000001104 -0.000001068 -0.000000650 15 6 0.000002023 -0.000000850 -0.000000867 16 6 0.000000313 -0.000001784 -0.000000691 17 6 -0.000000023 -0.000002980 -0.000001154 18 6 0.000000561 -0.000001589 -0.000001208 19 6 0.000001357 0.000000612 0.000000176 20 6 0.000000569 -0.000001114 -0.000000421 21 6 0.000000135 -0.000001595 -0.000000956 22 6 0.000000479 -0.000001205 -0.000000711 23 6 0.000000740 0.000000171 -0.000000107 24 6 0.000001210 0.000000840 -0.000000208 25 6 0.000001333 -0.000000028 -0.000000319 26 6 0.000000142 0.000000423 0.000000026 27 6 0.000000805 0.000001562 0.000000540 28 6 0.000000243 0.000002208 0.000001002 29 6 0.000000430 0.000001434 0.000000311 30 6 -0.000000298 0.000000138 0.000000320 31 6 -0.000000596 -0.000000167 0.000000046 32 1 -0.000003015 0.000003222 0.000002374 33 1 -0.000002656 0.000001095 0.000001248 34 1 0.000000498 0.000000647 -0.000000034 35 1 0.000000095 -0.000001850 -0.000000916 36 1 0.000000026 -0.000003737 -0.000001547 37 1 -0.000000472 -0.000002506 -0.000001004 38 1 -0.000000091 -0.000001551 -0.000000628 39 1 0.000001941 0.000001614 0.000000159 40 1 0.000001590 0.000000617 -0.000000272 41 1 0.000000957 0.000002342 0.000000679 42 1 0.000000256 0.000001759 0.000000747 43 1 -0.000000829 -0.000000395 0.000000081 44 1 -0.000002077 -0.000000933 0.000000059 45 1 -0.000001645 -0.000000574 0.000000283 46 1 0.000002503 -0.000000130 -0.000000878 47 1 0.000002510 -0.000001764 -0.000001544 48 1 0.000002244 -0.000000657 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000081 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= -5.82D-11 DEPred=-4.50D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00219 0.00263 0.00336 0.00377 0.00682 Eigenvalues --- 0.00833 0.01002 0.01329 0.01470 0.01649 Eigenvalues --- 0.01758 0.01829 0.01934 0.02099 0.02107 Eigenvalues --- 0.02152 0.02161 0.02195 0.02201 0.02204 Eigenvalues --- 0.02212 0.02215 0.02230 0.02234 0.02244 Eigenvalues --- 0.02268 0.02273 0.02286 0.02320 0.02446 Eigenvalues --- 0.02491 0.02865 0.03151 0.03881 0.04554 Eigenvalues --- 0.04931 0.05157 0.05331 0.05479 0.05572 Eigenvalues --- 0.05665 0.06027 0.06623 0.06967 0.07437 Eigenvalues --- 0.07995 0.08395 0.08801 0.09513 0.12741 Eigenvalues --- 0.15067 0.15552 0.15940 0.15976 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16031 0.16071 0.16266 0.17256 0.17663 Eigenvalues --- 0.18992 0.20019 0.21986 0.22027 0.22054 Eigenvalues --- 0.22893 0.22954 0.23484 0.23748 0.24145 Eigenvalues --- 0.24646 0.24766 0.24920 0.24945 0.25021 Eigenvalues --- 0.25189 0.25777 0.25915 0.26724 0.27398 Eigenvalues --- 0.28983 0.29406 0.29909 0.30701 0.31536 Eigenvalues --- 0.33250 0.34263 0.34413 0.34582 0.34625 Eigenvalues --- 0.34728 0.34906 0.34989 0.35442 0.35480 Eigenvalues --- 0.35500 0.35521 0.35550 0.35592 0.35663 Eigenvalues --- 0.35760 0.35833 0.36119 0.36352 0.37693 Eigenvalues --- 0.38888 0.39667 0.40235 0.42528 0.42589 Eigenvalues --- 0.43177 0.43787 0.45841 0.46096 0.46640 Eigenvalues --- 0.46952 0.47154 0.47270 0.47497 0.47720 Eigenvalues --- 0.48064 0.49310 0.50336 0.51878 0.52605 Eigenvalues --- 0.53392 0.53780 0.54238 0.56506 0.60118 Eigenvalues --- 0.65076 0.68131 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.30499909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19105411D-03 Quartic linear search produced a step of -0.14220. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 -0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90322 -0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 -0.00000 0.00000 0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24707 -0.00000 -0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 -0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A60 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 -0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 -0.00000 -0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 -0.00000 -0.00000 3.12110 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22661 -0.00000 0.00000 -0.00000 -0.00000 1.22660 D6 -0.89398 0.00000 0.00000 -0.00000 -0.00000 -0.89398 D7 -2.99175 0.00000 0.00000 -0.00000 -0.00000 -2.99175 D8 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08405 -0.00000 -0.00000 -0.00001 -0.00001 3.08405 D10 -0.00787 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0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.263108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944598 6.662040 2 9 0 -2.015807 10.801279 2.890770 3 9 0 2.345744 9.537573 -0.061192 4 8 0 1.107307 8.410628 4.436696 5 7 0 1.135649 11.166837 5.059074 6 7 0 2.180003 10.896482 5.867481 7 7 0 2.709464 12.546093 4.417489 8 7 0 -0.482221 7.355790 6.490056 9 7 0 3.711458 4.228856 12.043208 10 6 0 3.096591 11.747742 5.447584 11 6 0 1.470250 12.146283 4.199441 12 6 0 -0.086475 10.391517 5.136533 13 6 0 -0.045269 9.172131 4.180291 14 6 0 -1.329637 8.305970 4.364292 15 6 0 -1.301533 7.077266 3.445358 16 6 0 -1.462140 7.859049 5.796980 17 6 0 -2.194853 7.254600 8.033995 18 6 0 -0.875714 7.013209 7.768938 19 6 0 2.937657 4.701846 11.323418 20 6 0 0.107757 6.425901 8.697055 21 6 0 -0.142609 6.375357 10.074515 22 6 0 0.779793 5.807990 10.939365 23 6 0 1.975776 5.288810 10.429598 24 6 0 2.242270 5.341778 9.057273 25 6 0 1.310324 5.908224 8.200324 26 6 0 0.058547 9.665422 2.742075 27 6 0 1.172721 9.356785 1.962738 28 6 0 1.261833 9.847917 0.669268 29 6 0 0.281021 10.645956 0.102856 30 6 0 -0.835391 10.960051 0.871436 31 6 0 -0.924254 10.467947 2.162703 32 1 0 4.075239 11.798990 5.903085 33 1 0 0.787087 12.529973 3.453948 34 1 0 0.981002 7.981517 5.302114 35 1 0 -2.195644 8.925358 4.117014 36 1 0 -2.751478 7.049401 8.936280 37 1 0 -1.056469 6.797140 10.478922 38 1 0 0.584949 5.771950 12.005126 39 1 0 3.171362 4.938461 8.670647 40 1 0 1.505957 5.946945 7.135023 41 1 0 1.964462 8.741304 2.369791 42 1 0 0.393644 11.009103 -0.911518 43 1 0 -1.635852 11.580346 0.485819 44 1 0 -0.933747 11.037847 4.901431 45 1 0 -0.172729 10.050782 6.169870 46 1 0 -0.412644 6.478407 3.654117 47 1 0 -2.188538 6.461728 3.609466 48 1 0 -1.281102 7.383867 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454563 3.842765 5.507808 2.825747 0.000000 6 N 5.983033 5.145356 6.084674 3.062236 1.348069 7 N 7.641335 5.263405 5.407593 4.435014 2.188806 8 N 2.555611 5.213265 7.461663 2.802779 4.380559 9 N 9.344183 12.639835 13.287744 9.062441 10.175879 10 C 7.256648 5.793937 5.982911 4.014409 2.081751 11 C 6.585844 3.959071 5.071967 3.760737 1.345452 12 C 4.073044 2.988925 5.801832 2.416363 1.449382 13 C 4.022410 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978030 5.883041 2.440265 3.839911 15 C 3.722928 3.832235 5.625978 2.926280 5.026781 16 C 1.734530 4.172448 7.185792 2.959167 4.270185 17 C 1.717148 6.250100 9.558297 5.018089 5.937003 18 C 2.539682 6.280590 8.835222 4.121770 5.351783 19 C 8.189205 11.526032 12.383212 8.033192 9.180705 20 C 3.984725 7.574060 9.560228 4.805090 6.063658 21 C 4.697107 8.643139 10.905231 6.122877 7.053147 22 C 6.072069 9.875636 11.720675 7.011824 7.963774 23 C 6.755771 10.156475 11.324555 6.812845 8.006220 24 C 6.293484 9.271630 10.038018 5.661776 7.151331 25 C 4.977498 7.949622 9.082781 4.524172 6.127886 26 C 5.240024 2.369647 3.620210 2.355026 2.963592 27 C 6.417392 3.621397 2.346265 2.649522 3.586776 28 C 7.575367 4.072701 1.343409 4.035244 4.585397 29 C 7.800301 3.615524 2.349150 4.945869 5.056263 30 C 6.866679 2.344419 3.607334 4.794238 4.632933 31 C 5.546918 1.353765 4.062536 3.678430 3.622238 32 H 8.060452 6.868064 6.608915 4.737079 3.123005 33 H 6.736586 3.340924 4.872379 4.247039 2.134494 34 H 4.172156 4.769329 5.748815 0.974185 3.198320 35 H 2.833385 2.248353 6.201323 3.358069 4.124223 36 H 2.453231 7.153041 10.636126 6.081893 6.862636 37 H 4.418210 8.633279 11.409602 6.617685 7.298931 38 H 6.771838 10.729845 12.762302 8.032223 8.812249 39 H 7.120623 9.730690 9.903458 5.851718 7.481996 40 H 4.918029 7.347180 8.085997 3.675543 5.629740 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832771 4.506222 2.588272 5.988721 6.018589 43 H 7.288759 2.556385 4.508353 5.760336 5.363475 44 H 4.097108 2.295555 6.134616 3.359190 2.079397 45 H 3.530516 3.835711 6.740343 2.707857 2.047267 46 H 4.207406 4.673334 5.547136 2.579953 5.133468 47 H 3.480962 4.402051 6.595018 3.917284 5.940508 48 H 4.618739 3.530175 4.882212 3.304302 5.218936 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435964 0.000000 9 N 9.216409 11.328372 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020677 0.000000 11 C 2.201843 1.320244 5.657551 11.368085 2.088465 12 C 2.434378 3.602291 3.347279 10.005241 3.473904 13 C 3.282047 4.362159 2.970696 10.018704 4.255713 14 C 4.613881 5.856262 2.477868 10.049938 5.710588 15 C 5.707379 6.851365 3.165286 10.352128 6.720547 16 C 4.743014 6.424458 1.301486 8.885932 6.002171 17 C 6.090686 8.070399 2.308050 7.753285 7.407917 18 C 5.294597 7.395845 1.381209 6.860332 6.601795 19 C 8.289438 10.453522 6.488479 1.157837 9.175801 20 C 5.682146 7.908243 2.466498 5.386131 6.914780 21 C 6.598048 8.843882 3.731613 4.830843 7.795091 22 C 7.319654 9.573950 4.876957 3.508105 8.414741 23 C 7.231916 9.452614 5.082731 2.596118 8.233742 24 C 6.405731 8.581843 4.250847 3.508976 7.402439 25 C 5.575053 7.767158 2.869439 4.832544 6.698381 26 C 3.972939 4.258243 4.435560 11.375899 4.570071 27 C 4.316515 4.308023 5.219141 11.591235 4.643501 28 C 5.381816 4.839932 6.567648 12.920566 5.459668 29 C 6.074520 5.303198 7.225238 13.982814 6.140642 30 C 5.835846 5.258899 6.684633 13.812723 6.084576 31 C 4.852364 4.754646 5.348542 12.571415 5.347478 32 H 2.099454 2.151859 6.391948 9.753993 1.080675 33 H 3.230116 2.150396 6.131987 12.297800 3.149647 34 H 3.202228 4.960392 1.985891 8.184144 4.322191 35 H 5.108399 6.104104 3.321248 10.944201 6.143616 36 H 6.966855 8.969671 3.350733 7.705714 8.273170 37 H 6.967405 9.163715 4.068526 5.637038 8.189672 38 H 8.153264 10.391093 5.836386 3.486782 9.220618 39 H 6.658719 8.728045 4.893580 3.488468 7.533926 40 H 5.153534 7.237553 2.520650 5.648570 6.247144 41 H 4.114011 4.384577 4.988236 10.816154 4.448955 42 H 7.011318 6.010297 8.300430 14.993484 6.949078 43 H 6.632549 5.939063 7.431595 14.704128 6.858801 44 H 3.263231 3.972656 4.035486 10.906203 4.128664 45 H 2.518332 4.195766 2.731535 9.136620 3.753642 46 H 5.580339 6.866375 2.969376 9.614861 6.580057 47 H 6.621920 7.852567 3.465352 10.532031 7.697611 48 H 6.029990 6.830438 4.170220 11.310430 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519006 1.506616 2.483366 17 C 7.215633 4.762436 4.811306 3.914166 4.678147 18 C 6.677822 4.354931 4.269540 3.669999 4.344971 19 C 10.407880 8.932820 8.938990 8.923504 9.256196 20 C 7.403222 5.333025 5.288322 4.936962 5.476376 21 C 8.391747 6.365247 6.524822 6.143530 6.766204 22 C 9.277783 7.445267 7.594948 7.343104 7.880553 23 C 9.278759 7.635905 7.630114 7.537702 7.919530 24 C 8.396181 6.804052 6.609795 6.600684 6.860325 25 C 7.412559 5.606940 5.352699 5.237721 5.549609 26 C 3.204916 2.506327 1.524001 2.531157 3.007154 27 C 3.587849 3.567803 2.536758 3.624013 3.676452 28 C 4.217587 4.697860 3.806900 4.769331 4.685513 29 C 4.521864 5.053484 4.347885 5.121483 5.139294 30 C 4.218855 4.367511 3.843107 4.414574 4.681707 31 C 3.563532 3.090530 2.553902 3.112149 3.644758 32 H 3.131930 4.459647 5.181408 6.616779 7.566028 33 H 1.081521 2.857831 3.534897 4.811596 5.839043 34 H 4.335958 2.641027 1.931134 2.514723 3.078178 35 H 4.880566 2.763626 2.165412 1.093049 2.160093 36 H 8.138725 5.719271 5.869326 4.950119 5.679203 37 H 8.627255 6.511648 6.807045 6.303958 7.043405 38 H 10.116552 8.304745 8.554908 8.274615 8.861845 39 H 8.650906 7.269064 6.959452 7.081229 7.203119 40 H 6.859352 5.126794 4.640966 4.613300 4.772133 41 H 3.896889 3.818954 2.739077 3.875389 3.820025 42 H 5.345480 6.098429 5.430804 6.173394 6.108628 43 H 4.874335 5.044108 4.688132 5.085062 5.398923 44 H 2.738727 1.091277 2.188682 2.812187 4.235754 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997290 4.197186 2.769111 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787809 4.239954 2.811530 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759899 10.323071 6.779285 27 C 4.887446 7.253958 6.587898 10.602159 7.421271 28 C 6.137513 8.538921 7.937884 11.949951 8.802695 29 C 6.574840 8.974086 8.561759 12.972708 9.575967 30 C 5.854060 8.178065 7.946995 12.753232 9.093313 31 C 4.505956 6.812642 6.585396 11.492648 7.752479 32 H 6.796835 8.031583 7.134217 9.002419 7.239977 33 H 5.689145 7.595944 7.198523 11.306329 8.075355 34 H 2.495764 4.251781 3.235775 7.130276 3.835117 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817966 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775725 4.026675 2.685354 4.598117 2.150420 41 H 4.926013 7.182855 6.340639 9.870753 6.988756 42 H 7.640074 10.040857 9.639956 13.998112 10.649513 43 H 6.487424 8.717771 8.630202 13.626602 9.850526 44 H 3.344543 5.071124 4.942032 9.817056 6.063129 45 H 2.570083 3.922064 3.504006 8.052618 4.427764 46 H 2.756715 4.791877 4.175189 8.555633 5.069990 47 H 2.695436 4.495013 4.396459 9.427625 5.581919 48 H 3.437629 5.711871 5.399782 10.230791 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039259 9.088209 9.051437 7.958912 6.743587 27 C 8.741850 9.660651 9.427675 8.221719 7.128744 28 C 10.123725 11.046640 10.796259 9.572104 8.499431 29 C 10.855942 11.877904 11.756395 10.590675 9.437932 30 C 10.305146 11.424348 11.464035 10.394466 9.156290 31 C 8.941870 10.082101 10.177190 9.156396 7.889061 32 H 8.037840 8.492124 8.202409 7.416487 6.900956 33 H 9.087109 10.060645 10.124580 9.229570 8.163910 34 H 5.159270 6.045106 5.876338 4.760278 3.578634 35 H 6.797741 8.069428 8.394877 7.546078 6.169954 36 H 2.925084 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134844 8.768144 7.507089 6.515317 42 H 11.935330 12.947745 12.800227 11.615196 10.482601 43 H 11.012029 12.183269 12.308779 11.288463 10.018309 44 H 7.008960 8.169716 8.489840 7.733261 6.498583 45 H 5.362454 6.454197 6.740752 6.028602 4.845923 46 H 6.426901 7.412570 7.281953 6.126548 4.895072 47 H 6.781604 7.935098 8.076600 7.110904 5.798653 48 H 7.826552 8.927474 8.917200 7.806489 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469489 6.254181 7.026253 7.080649 33 H 3.040261 3.527257 3.895286 3.877556 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064977 36 H 7.287523 8.327884 9.606344 10.008029 9.165494 37 H 8.326410 9.167686 10.531433 11.147422 10.472941 38 H 10.061826 10.679237 12.065379 12.865160 12.364983 39 H 8.196447 8.277210 9.579725 10.692830 10.636790 40 H 5.934649 6.204079 7.555340 8.545908 8.357371 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965437 4.031945 45 H 3.457133 4.471223 5.688211 6.113001 5.416576 46 H 3.348269 3.695836 4.802790 5.519157 5.292179 47 H 4.008168 4.731926 5.658277 5.991894 5.437161 48 H 2.668167 3.178424 3.940013 4.283144 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950613 4.913428 0.000000 35 H 2.795593 7.125432 4.725420 3.519428 0.000000 36 H 7.804265 8.852285 8.521390 5.292203 5.201298 37 H 9.091304 8.502424 9.252802 5.688003 6.804477 38 H 11.009241 9.259711 10.901119 7.068905 8.938568 39 H 9.471147 7.452735 9.514714 5.040326 8.089232 40 H 7.146282 6.508864 7.576500 2.788300 5.628603 41 H 3.371775 5.127279 4.112860 3.184806 4.515877 42 H 3.388295 7.785684 4.639519 6.936893 6.027647 43 H 2.134419 7.874715 3.947432 6.557148 4.532979 44 H 2.797410 5.164552 2.698689 3.628769 2.582692 45 H 4.098317 4.601373 3.800509 2.523084 3.094024 46 H 4.289813 7.314886 6.172591 2.630111 3.062831 47 H 4.443121 8.542948 6.760335 3.901384 2.515378 48 H 3.113497 7.776577 5.645937 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869262 10.176434 7.457816 5.543114 42 H 11.070238 12.230518 13.939299 11.678454 9.571285 43 H 9.653206 11.094001 13.090602 11.585135 9.263805 44 H 5.957504 7.007643 8.972101 8.262047 6.071109 45 H 4.828174 5.471298 7.275486 6.600958 4.537728 46 H 5.804949 6.862512 8.440002 6.354692 4.010011 47 H 5.388619 6.970188 8.868774 7.527578 5.132626 48 H 6.710727 8.106137 9.919339 8.072235 5.681523 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482463 6.128958 4.755611 4.375893 47 H 4.897006 6.912711 6.021866 4.917777 4.847728 48 H 3.518106 5.185992 4.624882 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117090074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000022 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2614 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3115 1523. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000127 -0.000003199 -0.000001416 2 9 -0.000000997 -0.000001374 -0.000000319 3 9 0.000001291 0.000003258 0.000001021 4 8 0.000000516 0.000000960 0.000000259 5 7 -0.000002184 0.000000834 0.000001023 6 7 -0.000002250 0.000001507 0.000001345 7 7 -0.000003049 0.000002362 0.000002039 8 7 0.000000667 -0.000001029 -0.000000689 9 7 0.000001262 0.000001216 0.000000165 10 6 -0.000002870 0.000002508 0.000001915 11 6 -0.000002706 0.000001301 0.000001445 12 6 -0.000001554 -0.000000361 0.000000348 13 6 -0.000000114 0.000000110 0.000000031 14 6 0.000000582 -0.000001216 -0.000000691 15 6 0.000002116 -0.000000850 -0.000000985 16 6 0.000000420 -0.000001637 -0.000000893 17 6 0.000000014 -0.000002913 -0.000001309 18 6 0.000000419 -0.000001687 -0.000000912 19 6 0.000000939 0.000000775 -0.000000180 20 6 0.000000596 -0.000001095 -0.000000620 21 6 0.000000091 -0.000001671 -0.000000677 22 6 0.000000392 -0.000001212 -0.000000611 23 6 0.000000968 0.000000091 -0.000000184 24 6 0.000001458 0.000000737 0.000000043 25 6 0.000001315 0.000000085 -0.000000361 26 6 0.000000044 0.000000495 0.000000220 27 6 0.000000645 0.000001681 0.000000519 28 6 0.000000625 0.000002116 0.000000784 29 6 0.000000200 0.000001414 0.000000541 30 6 -0.000000360 0.000000210 0.000000190 31 6 -0.000000466 -0.000000221 0.000000065 32 1 -0.000003082 0.000003187 0.000002326 33 1 -0.000002777 0.000000944 0.000001232 34 1 0.000000511 0.000000599 0.000000093 35 1 0.000000149 -0.000001938 -0.000000897 36 1 -0.000000020 -0.000003680 -0.000001587 37 1 -0.000000458 -0.000002623 -0.000001024 38 1 -0.000000149 -0.000001593 -0.000000680 39 1 0.000001921 0.000001707 0.000000128 40 1 0.000001634 0.000000649 -0.000000262 41 1 0.000001007 0.000002267 0.000000688 42 1 0.000000272 0.000001775 0.000000698 43 1 -0.000000767 -0.000000390 0.000000063 44 1 -0.000002008 -0.000000976 0.000000192 45 1 -0.000001614 -0.000000617 0.000000240 46 1 0.000002506 -0.000000191 -0.000000835 47 1 0.000002533 -0.000001720 -0.000001550 48 1 0.000002205 -0.000000596 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003680 RMS 0.000001383 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 0.000000068 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= 2.68D-11 DEPred=-1.26D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00225 0.00313 0.00374 0.00682 Eigenvalues --- 0.00885 0.01004 0.01330 0.01549 0.01650 Eigenvalues --- 0.01762 0.01836 0.01934 0.02100 0.02106 Eigenvalues --- 0.02151 0.02161 0.02194 0.02201 0.02205 Eigenvalues --- 0.02211 0.02215 0.02232 0.02234 0.02244 Eigenvalues --- 0.02269 0.02274 0.02297 0.02340 0.02447 Eigenvalues --- 0.02490 0.02866 0.03150 0.03942 0.04580 Eigenvalues --- 0.04950 0.05165 0.05403 0.05526 0.05579 Eigenvalues --- 0.05667 0.06061 0.06628 0.06982 0.07769 Eigenvalues --- 0.07975 0.08402 0.08859 0.09569 0.12790 Eigenvalues --- 0.15423 0.15646 0.15953 0.15983 0.15989 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16014 Eigenvalues --- 0.16044 0.16081 0.16291 0.17319 0.17731 Eigenvalues --- 0.19040 0.20278 0.22011 0.22151 0.22164 Eigenvalues --- 0.22964 0.22991 0.23446 0.23767 0.24177 Eigenvalues --- 0.24651 0.24781 0.24952 0.24963 0.25029 Eigenvalues --- 0.25229 0.25856 0.26008 0.26939 0.27677 Eigenvalues --- 0.28971 0.29391 0.29946 0.30829 0.31787 Eigenvalues --- 0.33248 0.34297 0.34501 0.34622 0.34661 Eigenvalues --- 0.34755 0.34927 0.35015 0.35446 0.35484 Eigenvalues --- 0.35504 0.35524 0.35553 0.35599 0.35678 Eigenvalues --- 0.35756 0.35843 0.36126 0.36396 0.38090 Eigenvalues --- 0.38948 0.39960 0.40309 0.42508 0.42587 Eigenvalues --- 0.43246 0.43907 0.45843 0.46243 0.46713 Eigenvalues --- 0.46970 0.47286 0.47413 0.47563 0.47730 Eigenvalues --- 0.48098 0.49472 0.50405 0.52360 0.52914 Eigenvalues --- 0.53462 0.53842 0.54255 0.56647 0.60151 Eigenvalues --- 0.65112 0.68505 1.30743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.17816894D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39348 0.60652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.776146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.944615 6.662046 2 9 0 -2.015807 10.801278 2.890769 3 9 0 2.345742 9.537568 -0.061194 4 8 0 1.107308 8.410631 4.436698 5 7 0 1.135649 11.166842 5.059069 6 7 0 2.180003 10.896490 5.867478 7 7 0 2.709463 12.546096 4.417480 8 7 0 -0.482221 7.355790 6.490058 9 7 0 3.711454 4.228842 12.043206 10 6 0 3.096591 11.747750 5.447578 11 6 0 1.470249 12.146284 4.199432 12 6 0 -0.086474 10.391520 5.136532 13 6 0 -0.045268 9.172133 4.180292 14 6 0 -1.329635 8.305971 4.364294 15 6 0 -1.301529 7.077264 3.445363 16 6 0 -1.462139 7.859054 5.796984 17 6 0 -2.194850 7.254614 8.034001 18 6 0 -0.875713 7.013214 7.768942 19 6 0 2.937653 4.701835 11.323416 20 6 0 0.107757 6.425901 8.697057 21 6 0 -0.142616 6.375339 10.074516 22 6 0 0.779784 5.807969 10.939363 23 6 0 1.975774 5.288802 10.429598 24 6 0 2.242275 5.341786 9.057275 25 6 0 1.310329 5.908236 8.200327 26 6 0 0.058547 9.665422 2.742075 27 6 0 1.172720 9.356784 1.962737 28 6 0 1.261832 9.847914 0.669267 29 6 0 0.281019 10.645952 0.102854 30 6 0 -0.835392 10.960048 0.871434 31 6 0 -0.924255 10.467946 2.162702 32 1 0 4.075238 11.799002 5.903080 33 1 0 0.787087 12.529970 3.453938 34 1 0 0.981003 7.981519 5.302114 35 1 0 -2.195643 8.925357 4.117013 36 1 0 -2.751475 7.049420 8.936287 37 1 0 -1.056481 6.797112 10.478923 38 1 0 0.584934 5.771915 12.005124 39 1 0 3.171371 4.938480 8.670649 40 1 0 1.505968 5.946970 7.135028 41 1 0 1.964461 8.741303 2.369790 42 1 0 0.393641 11.009097 -0.911521 43 1 0 -1.635853 11.580342 0.485816 44 1 0 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6.250097 9.558296 5.018089 5.937000 18 C 2.539683 6.280590 8.835222 4.121772 5.351786 19 C 8.189206 11.526036 12.383215 8.033195 9.180718 20 C 3.984725 7.574063 9.560230 4.805093 6.063665 21 C 4.697106 8.643147 10.905238 6.122885 7.053167 22 C 6.072069 9.875644 11.720682 7.011832 7.963794 23 C 6.755771 10.156478 11.324557 6.812849 8.006231 24 C 6.293485 9.271629 10.038015 5.661775 7.151331 25 C 4.977499 7.949619 9.082778 4.524169 6.127883 26 C 5.240021 2.369646 3.620210 2.355026 2.963591 27 C 6.417390 3.621397 2.346265 2.649522 3.586775 28 C 7.575365 4.072701 1.343409 4.035244 4.585396 29 C 7.800298 3.615524 2.349150 4.945868 5.056262 30 C 6.866676 2.344419 3.607334 4.794238 4.632931 31 C 5.546914 1.353764 4.062536 3.678430 3.622237 32 H 8.060445 6.868063 6.608918 4.737081 3.123005 33 H 6.736578 3.340920 4.872374 4.247036 2.134493 34 H 4.172154 4.769329 5.748815 0.974185 3.198323 35 H 2.833384 2.248354 6.201322 3.358069 4.124224 36 H 2.453230 7.153037 10.636125 6.081892 6.862632 37 H 4.418209 8.633292 11.409613 6.617697 7.298958 38 H 6.771837 10.729856 12.762312 8.032233 8.812275 39 H 7.120625 9.730685 9.903451 5.851712 7.481989 40 H 4.918031 7.347172 8.085988 3.675532 5.629724 41 H 6.583253 4.511924 2.586328 2.261893 3.715156 42 H 8.832768 4.506222 2.588272 5.988721 6.018588 43 H 7.288756 2.556385 4.508353 5.760336 5.363474 44 H 4.097097 2.295556 6.134618 3.359190 2.079397 45 H 3.530508 3.835713 6.740343 2.707855 2.047267 46 H 4.207409 4.673339 5.547140 2.579953 5.133469 47 H 3.480971 4.402052 6.595015 3.917284 5.940508 48 H 4.618744 3.530180 4.882207 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473432 6.435969 0.000000 9 N 9.216425 11.328389 7.629034 0.000000 10 C 1.319505 1.359532 5.760553 10.020696 0.000000 11 C 2.201843 1.320244 5.657556 11.368099 2.088464 12 C 2.434378 3.602291 3.347283 10.005249 3.473904 13 C 3.282048 4.362159 2.970699 10.018708 4.255713 14 C 4.613883 5.856262 2.477868 10.049938 5.710589 15 C 5.707380 6.851364 3.165282 10.352120 6.720547 16 C 4.743014 6.424458 1.301486 8.885932 6.002171 17 C 6.090684 8.070397 2.308050 7.753286 7.407915 18 C 5.294601 7.395849 1.381209 6.860332 6.601800 19 C 8.289454 10.453539 6.488479 1.157837 9.175819 20 C 5.682155 7.908252 2.466498 5.386131 6.914790 21 C 6.598070 8.843905 3.731615 4.830843 7.795114 22 C 7.319678 9.573975 4.876959 3.508104 8.414767 23 C 7.231930 9.452629 5.082731 2.596118 8.233758 24 C 6.405733 8.581844 4.250846 3.508976 7.402441 25 C 5.575051 7.767155 2.869437 4.832544 6.698379 26 C 3.972940 4.258242 4.435562 11.375903 4.570071 27 C 4.316517 4.308022 5.219142 11.591238 4.643503 28 C 5.381817 4.839931 6.567649 12.920569 5.459669 29 C 6.074521 5.303196 7.225239 13.982817 6.140642 30 C 5.835846 5.258896 6.684634 13.812727 6.084576 31 C 4.852364 4.754644 5.348543 12.571419 5.347477 32 H 2.099454 2.151859 6.391956 9.754015 1.080675 33 H 3.230116 2.150396 6.131990 12.297812 3.149647 34 H 3.202233 4.960395 1.985893 8.184147 4.322196 35 H 5.108402 6.104105 3.321249 10.944202 6.143618 36 H 6.966851 8.969666 3.350733 7.705716 8.273165 37 H 6.967435 9.163746 4.068530 5.637038 8.189704 38 H 8.153294 10.391126 5.836388 3.486782 9.220652 39 H 6.658713 8.728037 4.893578 3.488468 7.533919 40 H 5.153518 7.237536 2.520646 5.648570 6.247129 41 H 4.114014 4.384577 4.988237 10.816157 4.448957 42 H 7.011319 6.010295 8.300431 14.993487 6.949078 43 H 6.632548 5.939060 7.431596 14.704132 6.858800 44 H 3.263231 3.972657 4.035488 10.906210 4.128664 45 H 2.518330 4.195766 2.731540 9.136627 3.753640 46 H 5.580341 6.866376 2.969369 9.614849 6.580059 47 H 6.621921 7.852567 3.465349 10.532025 7.697612 48 H 6.029988 6.830435 4.170215 11.310421 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956693 2.519006 1.506616 2.483366 17 C 7.215630 4.762432 4.811305 3.914166 4.678148 18 C 6.677825 4.354932 4.269541 3.669999 4.344969 19 C 10.407894 8.932827 8.938994 8.923504 9.256189 20 C 7.403229 5.333029 5.288324 4.936962 5.476371 21 C 8.391766 6.365261 6.524830 6.143532 6.766198 22 C 9.277804 7.445280 7.594956 7.343106 7.880546 23 C 9.278771 7.635912 7.630118 7.537702 7.919523 24 C 8.396181 6.804051 6.609794 6.600682 6.860319 25 C 7.412556 5.606937 5.352696 5.237718 5.549604 26 C 3.204914 2.506327 1.524001 2.531157 3.007155 27 C 3.587847 3.567804 2.536758 3.624013 3.676452 28 C 4.217584 4.697861 3.806900 4.769331 4.685512 29 C 4.521861 5.053484 4.347885 5.121483 5.139295 30 C 4.218852 4.367512 3.843107 4.414575 4.681709 31 C 3.563529 3.090531 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181410 6.616780 7.566029 33 H 1.081521 2.857831 3.534894 4.811594 5.839040 34 H 4.335959 2.641028 1.931134 2.514721 3.078173 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138721 5.719266 5.869324 4.950118 5.679205 37 H 8.627283 6.511668 6.807057 6.303963 7.043400 38 H 10.116580 8.304763 8.554919 8.274617 8.861838 39 H 8.650898 7.269057 6.959447 7.081225 7.203113 40 H 6.859336 5.126781 4.640956 4.613295 4.772130 41 H 3.896888 3.818954 2.739077 3.875388 3.820023 42 H 5.345477 6.098430 5.430804 6.173394 6.108629 43 H 4.874332 5.044108 4.688132 5.085063 5.398926 44 H 2.738728 1.091277 2.188683 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939036 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236528 5.759900 10.323075 6.779287 27 C 4.887445 7.253957 6.587899 10.602163 7.421273 28 C 6.137512 8.538921 7.937884 11.949954 8.802697 29 C 6.574839 8.974085 8.561759 12.972712 9.575969 30 C 5.854059 8.178064 7.946995 12.753236 9.093315 31 C 4.505956 6.812640 6.585397 11.492652 7.752481 32 H 6.796836 8.031581 7.134222 9.002440 7.239988 33 H 5.689142 7.595941 7.198525 11.306340 8.075361 34 H 2.495763 4.251781 3.235776 7.130280 3.835120 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817970 2.735477 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775723 4.026679 2.685354 4.598117 2.150420 41 H 4.926013 7.182855 6.340641 9.870756 6.988758 42 H 7.640073 10.040856 9.639957 13.998115 10.649515 43 H 6.487423 8.717769 8.630202 13.626606 9.850528 44 H 3.344540 5.071118 4.942031 9.817062 6.063132 45 H 2.570082 3.922060 3.504008 8.052625 4.427769 46 H 2.756714 4.791875 4.175183 8.555622 5.069981 47 H 2.695438 4.495017 4.396458 9.427619 5.581916 48 H 3.437629 5.711872 5.399779 10.230782 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088216 9.051441 7.958910 6.743584 27 C 8.741858 9.660658 9.427678 8.221716 7.128741 28 C 10.123732 11.046647 10.796262 9.572102 8.499428 29 C 10.855949 11.877912 11.756398 10.590673 9.437929 30 C 10.305154 11.424356 11.464039 10.394464 9.156287 31 C 8.941878 10.082109 10.177194 9.156394 7.889058 32 H 8.037866 8.492152 8.202428 7.416491 6.900956 33 H 9.087127 10.060664 10.124590 9.229569 8.163906 34 H 5.159278 6.045113 5.876341 4.760276 3.578630 35 H 6.797745 8.069432 8.394878 7.546077 6.169952 36 H 2.925080 4.245387 5.260859 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330688 9.134851 8.768147 7.507087 6.515314 42 H 11.935337 12.947752 12.800230 11.615194 10.482598 43 H 11.012037 12.183277 12.308782 11.288461 10.018306 44 H 7.008972 8.169728 8.489846 7.733258 6.498578 45 H 5.362469 6.454211 6.740758 6.028599 4.845919 46 H 6.426891 7.412559 7.281942 6.126539 4.895064 47 H 6.781598 7.935090 8.076594 7.110902 5.798652 48 H 7.826547 8.927467 8.917192 7.806482 6.524533 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469492 6.254182 7.026254 7.080649 33 H 3.040256 3.527252 3.895280 3.877550 3.430222 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064976 36 H 7.287521 8.327883 9.606343 10.008027 9.165492 37 H 8.326422 9.167697 10.531444 11.147434 10.472953 38 H 10.061837 10.679247 12.065389 12.865171 12.364994 39 H 8.196442 8.277204 9.579718 10.692824 10.636785 40 H 5.934640 6.204069 7.555331 8.545899 8.357363 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348274 3.695840 4.802795 5.519162 5.292185 47 H 4.008168 4.731925 5.658275 5.991893 5.437160 48 H 2.668166 3.178420 3.940010 4.283144 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950619 4.913428 0.000000 35 H 2.795593 7.125434 4.725419 3.519427 0.000000 36 H 7.804262 8.852281 8.521385 5.292203 5.201297 37 H 9.091316 8.502457 9.252827 5.688014 6.804484 38 H 11.009251 9.259748 10.901145 7.068915 8.938573 39 H 9.471142 7.452729 9.514705 5.040320 8.089229 40 H 7.146274 6.508849 7.576484 2.788288 5.628598 41 H 3.371775 5.127283 4.112856 3.184806 4.515876 42 H 3.388295 7.785684 4.639513 6.936892 6.027646 43 H 2.134419 7.874714 3.947427 6.557148 4.532979 44 H 2.797412 5.164551 2.698691 3.628770 2.582694 45 H 4.098318 4.601371 3.800510 2.523084 3.094028 46 H 4.289818 7.314888 6.172590 2.630105 3.062831 47 H 4.443121 8.542949 6.760331 3.901381 2.515377 48 H 3.113500 7.776575 5.645932 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305729 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752447 4.297734 4.959515 2.479668 0.000000 41 H 8.259625 8.869273 10.176444 7.457809 5.543104 42 H 11.070236 12.230530 13.939310 11.678448 9.571276 43 H 9.653203 11.094014 13.090614 11.585130 9.263797 44 H 5.957496 7.007662 8.972118 8.262040 6.071096 45 H 4.828169 5.471321 7.275505 6.600950 4.537713 46 H 5.804948 6.862502 8.439990 6.354684 4.010006 47 H 5.388624 6.970180 8.868764 7.527577 5.132630 48 H 6.710730 8.106134 9.919332 8.072226 5.681517 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524322 6.482469 6.128964 4.755612 4.375892 47 H 4.897004 6.912709 6.021866 4.917777 4.847729 48 H 3.518099 5.185992 4.624887 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116128273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000025 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3133 817. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000083 -0.000003318 -0.000001473 2 9 -0.000001017 -0.000001366 -0.000000272 3 9 0.000001259 0.000003268 0.000001040 4 8 0.000000497 0.000000896 0.000000338 5 7 -0.000002298 0.000000820 0.000001050 6 7 -0.000002214 0.000001527 0.000001368 7 7 -0.000003108 0.000002349 0.000002084 8 7 0.000000703 -0.000000920 -0.000000631 9 7 0.000001234 0.000001217 0.000000139 10 6 -0.000002784 0.000002469 0.000001843 11 6 -0.000002759 0.000001318 0.000001460 12 6 -0.000001406 -0.000000351 0.000000294 13 6 -0.000000167 0.000000067 0.000000079 14 6 0.000000712 -0.000001079 -0.000000691 15 6 0.000002033 -0.000000891 -0.000000967 16 6 0.000000361 -0.000001717 -0.000000880 17 6 0.000000011 -0.000002937 -0.000001261 18 6 0.000000451 -0.000001682 -0.000000986 19 6 0.000001146 0.000000684 -0.000000001 20 6 0.000000567 -0.000001087 -0.000000538 21 6 0.000000073 -0.000001611 -0.000000794 22 6 0.000000307 -0.000001063 -0.000000560 23 6 0.000000911 0.000000106 -0.000000170 24 6 0.000001376 0.000000700 -0.000000202 25 6 0.000001286 0.000000048 -0.000000380 26 6 0.000000053 0.000000506 0.000000142 27 6 0.000000633 0.000001666 0.000000553 28 6 0.000000643 0.000002124 0.000000732 29 6 0.000000219 0.000001415 0.000000527 30 6 -0.000000351 0.000000198 0.000000222 31 6 -0.000000439 -0.000000247 0.000000023 32 1 -0.000003074 0.000003172 0.000002330 33 1 -0.000002761 0.000000984 0.000001243 34 1 0.000000549 0.000000632 0.000000053 35 1 0.000000164 -0.000001891 -0.000000894 36 1 -0.000000006 -0.000003698 -0.000001589 37 1 -0.000000401 -0.000002551 -0.000001020 38 1 -0.000000092 -0.000001529 -0.000000630 39 1 0.000001929 0.000001614 0.000000136 40 1 0.000001592 0.000000571 -0.000000253 41 1 0.000000996 0.000002280 0.000000696 42 1 0.000000284 0.000001776 0.000000702 43 1 -0.000000781 -0.000000386 0.000000079 44 1 -0.000002031 -0.000000958 0.000000157 45 1 -0.000001658 -0.000000631 0.000000236 46 1 0.000002521 -0.000000172 -0.000000850 47 1 0.000002546 -0.000001724 -0.000001537 48 1 0.000002207 -0.000000601 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001380 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 0.000000038 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= -3.91D-11 DEPred=-1.78D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00265 0.00373 0.00395 0.00686 Eigenvalues --- 0.00824 0.00989 0.01322 0.01465 0.01647 Eigenvalues --- 0.01769 0.01832 0.01932 0.02099 0.02104 Eigenvalues --- 0.02152 0.02162 0.02195 0.02200 0.02202 Eigenvalues --- 0.02211 0.02215 0.02229 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02289 0.02332 0.02447 Eigenvalues --- 0.02492 0.02876 0.03202 0.03909 0.04567 Eigenvalues --- 0.04822 0.05162 0.05332 0.05498 0.05575 Eigenvalues --- 0.05664 0.06026 0.06614 0.06806 0.07411 Eigenvalues --- 0.07923 0.08386 0.08763 0.09433 0.12543 Eigenvalues --- 0.14554 0.15459 0.15904 0.15970 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16019 0.16073 0.16230 0.17189 0.17687 Eigenvalues --- 0.18914 0.19582 0.21665 0.22007 0.22052 Eigenvalues --- 0.22772 0.22956 0.23439 0.23739 0.24118 Eigenvalues --- 0.24637 0.24780 0.24886 0.24944 0.25027 Eigenvalues --- 0.25177 0.25777 0.25924 0.26445 0.27104 Eigenvalues --- 0.28983 0.29397 0.29799 0.30721 0.31567 Eigenvalues --- 0.33220 0.34221 0.34436 0.34588 0.34634 Eigenvalues --- 0.34702 0.34903 0.34999 0.35429 0.35485 Eigenvalues --- 0.35504 0.35513 0.35552 0.35584 0.35656 Eigenvalues --- 0.35748 0.35831 0.36112 0.36380 0.37838 Eigenvalues --- 0.38857 0.39317 0.40192 0.42474 0.42579 Eigenvalues --- 0.42971 0.43690 0.45839 0.45960 0.46659 Eigenvalues --- 0.46805 0.46954 0.47313 0.47439 0.47732 Eigenvalues --- 0.48051 0.49090 0.50442 0.52325 0.52455 Eigenvalues --- 0.53380 0.53806 0.54215 0.56432 0.60044 Eigenvalues --- 0.65069 0.67821 1.30246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.90932720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23495466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54253 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 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0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.575494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944589 6.662032 2 9 0 -2.015809 10.801276 2.890773 3 9 0 2.345748 9.537593 -0.061189 4 8 0 1.107310 8.410628 4.436693 5 7 0 1.135644 11.166837 5.059076 6 7 0 2.180006 10.896474 5.867471 7 7 0 2.709451 12.546102 4.417493 8 7 0 -0.482219 7.355786 6.490054 9 7 0 3.711454 4.228860 12.043215 10 6 0 3.096589 11.747742 5.447576 11 6 0 1.470235 12.146292 4.199451 12 6 0 -0.086478 10.391512 5.136534 13 6 0 -0.045268 9.172129 4.180290 14 6 0 -1.329633 8.305963 4.364288 15 6 0 -1.301520 7.077258 3.445356 16 6 0 -1.462138 7.859042 5.796976 17 6 0 -2.194854 7.254593 8.033990 18 6 0 -0.875714 7.013205 7.768935 19 6 0 2.937653 4.701848 11.323422 20 6 0 0.107757 6.425899 8.697054 21 6 0 -0.142593 6.375394 10.074519 22 6 0 0.779807 5.808028 10.939370 23 6 0 1.975773 5.288810 10.429601 24 6 0 2.242251 5.341738 9.057271 25 6 0 1.310305 5.908183 8.200320 26 6 0 0.058548 9.665425 2.742076 27 6 0 1.172724 9.356794 1.962738 28 6 0 1.261835 9.847931 0.669271 29 6 0 0.281022 10.645969 0.102860 30 6 0 -0.835392 10.960058 0.871441 31 6 0 -0.924255 10.467950 2.162706 32 1 0 4.075240 11.798987 5.903069 33 1 0 0.787067 12.529990 3.453968 34 1 0 0.981008 7.981516 5.302110 35 1 0 -2.195642 8.925346 4.117006 36 1 0 -2.751479 7.049390 8.936274 37 1 0 -1.056438 6.797209 10.478926 38 1 0 0.584977 5.772018 12.005135 39 1 0 3.171329 4.938393 8.670644 40 1 0 1.505925 5.946876 7.135016 41 1 0 1.964466 8.741314 2.369790 42 1 0 0.393644 11.009119 -0.911512 43 1 0 -1.635854 11.580352 0.485824 44 1 0 -0.933752 11.037840 4.901432 45 1 0 -0.172730 10.050776 6.169872 46 1 0 -0.412633 6.478398 3.654124 47 1 0 -2.188527 6.461721 3.609455 48 1 0 -1.281078 7.383857 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824983 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799450 0.000000 5 N 5.454561 3.842762 5.507804 2.825749 0.000000 6 N 5.983036 5.145353 6.084656 3.062227 1.348069 7 N 7.641333 5.263399 5.407587 4.435017 2.188806 8 N 2.555611 5.213264 7.461666 2.802782 4.380558 9 N 9.344182 12.639833 13.287753 9.062446 10.175880 10 C 7.256650 5.793932 5.982893 4.014404 2.081751 11 C 6.585839 3.959067 5.071971 3.760743 1.345451 12 C 4.073040 2.988924 5.801830 2.416363 1.449383 13 C 4.022409 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978032 5.883042 2.440264 3.839912 15 C 3.722928 3.832243 5.625982 2.926275 5.026780 16 C 1.734530 4.172446 7.185794 2.959169 4.270185 17 C 1.717148 6.250096 9.558299 5.018092 5.937001 18 C 2.539682 6.280587 8.835225 4.121773 5.351781 19 C 8.189205 11.526031 12.383221 8.033196 9.180706 20 C 3.984725 7.574058 9.560234 4.805095 6.063657 21 C 4.697108 8.643123 10.905224 6.122868 7.053119 22 C 6.072070 9.875622 11.720671 7.011818 7.963750 23 C 6.755770 10.156473 11.324563 6.812850 8.006221 24 C 6.293482 9.271641 10.038039 5.661794 7.151358 25 C 4.977495 7.949634 9.082802 4.524193 6.127917 26 C 5.240022 2.369647 3.620210 2.355026 2.963590 27 C 6.417391 3.621397 2.346265 2.649521 3.586772 28 C 7.575365 4.072701 1.343410 4.035243 4.585392 29 C 7.800299 3.615524 2.349150 4.945868 5.056259 30 C 6.866676 2.344419 3.607334 4.794237 4.632928 31 C 5.546915 1.353764 4.062536 3.678430 3.622235 32 H 8.060456 6.868059 6.608889 4.737071 3.123006 33 H 6.736579 3.340921 4.872397 4.247052 2.134494 34 H 4.172159 4.769330 5.748815 0.974185 3.198320 35 H 2.833384 2.248355 6.201322 3.358069 4.124226 36 H 2.453232 7.153037 10.636128 6.081895 6.862635 37 H 4.418213 8.633250 11.409584 6.617666 7.298880 38 H 6.771840 10.729824 12.762290 8.032211 8.812210 39 H 7.120620 9.730709 9.903490 5.851746 7.482042 40 H 4.918023 7.347204 8.086032 3.675583 5.629798 41 H 6.583255 4.511924 2.586328 2.261893 3.715154 42 H 8.832769 4.506222 2.588272 5.988721 6.018584 43 H 7.288755 2.556385 4.508353 5.760335 5.363471 44 H 4.097104 2.295552 6.134612 3.359190 2.079396 45 H 3.530514 3.835711 6.740342 2.707859 2.047267 46 H 4.207401 4.673345 5.547152 2.579952 5.133470 47 H 3.480966 4.402054 6.595019 3.917283 5.940508 48 H 4.618742 3.530189 4.882208 3.304289 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435966 0.000000 9 N 9.216411 11.328379 7.629034 0.000000 10 C 1.319505 1.359532 5.760547 10.020683 0.000000 11 C 2.201843 1.320245 5.657552 11.368089 2.088464 12 C 2.434379 3.602291 3.347276 10.005239 3.473905 13 C 3.282040 4.362160 2.970697 10.018705 4.255709 14 C 4.613878 5.856263 2.477868 10.049937 5.710586 15 C 5.707370 6.851365 3.165283 10.352123 6.720540 16 C 4.743013 6.424458 1.301486 8.885931 6.002171 17 C 6.090690 8.070398 2.308050 7.753285 7.407920 18 C 5.294598 7.395845 1.381209 6.860331 6.601798 19 C 8.289441 10.453529 6.488479 1.157837 9.175808 20 C 5.682148 7.908246 2.466498 5.386131 6.914784 21 C 6.598021 8.843854 3.731609 4.830844 7.795064 22 C 7.319631 9.573926 4.876954 3.508104 8.414718 23 C 7.231918 9.452620 5.082730 2.596119 8.233748 24 C 6.405762 8.581881 4.250850 3.508976 7.402477 25 C 5.575088 7.767198 2.869443 4.832544 6.698421 26 C 3.972929 4.258240 4.435561 11.375902 4.570062 27 C 4.316500 4.308020 5.219143 11.591241 4.643488 28 C 5.381799 4.839926 6.567650 12.920572 5.459651 29 C 6.074507 5.303191 7.225240 13.982819 6.140627 30 C 5.835836 5.258891 6.684633 13.812725 6.084565 31 C 4.852355 4.754640 5.348542 12.571416 5.347469 32 H 2.099455 2.151859 6.391950 9.754002 1.080675 33 H 3.230116 2.150396 6.131989 12.297803 3.149647 34 H 3.202220 4.960395 1.985895 8.184147 4.322187 35 H 5.108402 6.104106 3.321249 10.944202 6.143618 36 H 6.966861 8.969670 3.350733 7.705710 8.273174 37 H 6.967357 9.163660 4.068518 5.637039 8.189621 38 H 8.153226 10.391050 5.836382 3.486782 9.220577 39 H 6.658771 8.728108 4.893585 3.488468 7.533988 40 H 5.153598 7.237623 2.520658 5.648571 6.247215 41 H 4.113994 4.384575 4.988240 10.816162 4.448941 42 H 7.011304 6.010289 8.300431 14.993490 6.949062 43 H 6.632540 5.939054 7.431595 14.704129 6.858791 44 H 3.263235 3.972654 4.035483 10.906200 4.128665 45 H 2.518336 4.195767 2.731533 9.136616 3.753645 46 H 5.580330 6.866380 2.969369 9.614851 6.580052 47 H 6.621914 7.852567 3.465355 10.532034 7.697607 48 H 6.029975 6.830433 4.170215 11.310422 6.892927 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550159 0.000000 14 C 4.755477 2.547806 1.560030 0.000000 15 C 5.826354 3.914165 2.550840 1.534582 0.000000 16 C 5.434282 2.956692 2.519006 1.506616 2.483365 17 C 7.215628 4.762432 4.811306 3.914166 4.678146 18 C 6.677821 4.354927 4.269540 3.669999 4.344969 19 C 10.407884 8.932817 8.938992 8.923504 9.256192 20 C 7.403222 5.333021 5.288323 4.936962 5.476373 21 C 8.391717 6.365222 6.524809 6.143525 6.766205 22 C 9.277759 7.445245 7.594938 7.343100 7.880553 23 C 9.278761 7.635902 7.630116 7.537702 7.919525 24 C 8.396213 6.804070 6.609810 6.600687 6.860316 25 C 7.412593 5.606962 5.352716 5.237725 5.549599 26 C 3.204919 2.506325 1.524001 2.531157 3.007158 27 C 3.587854 3.567802 2.536758 3.624013 3.676455 28 C 4.217590 4.697858 3.806899 4.769331 4.685517 29 C 4.521864 5.053482 4.347885 5.121485 5.139301 30 C 4.218853 4.367510 3.843107 4.414576 4.681715 31 C 3.563530 3.090529 2.553902 3.112151 3.644765 32 H 3.131930 4.459648 5.181403 6.616775 7.566018 33 H 1.081521 2.857831 3.534905 4.811601 5.839054 34 H 4.335962 2.641027 1.931135 2.514724 3.078173 35 H 4.880569 2.763630 2.165413 1.093049 2.160093 36 H 8.138721 5.719268 5.869325 4.950119 5.679202 37 H 8.627200 6.511604 6.807021 6.303949 7.043409 38 H 10.116510 8.304713 8.554891 8.274609 8.861848 39 H 8.650960 7.269095 6.959475 7.081235 7.203107 40 H 6.859415 5.126837 4.640998 4.613308 4.772117 41 H 3.896896 3.818953 2.739078 3.875389 3.820025 42 H 5.345479 6.098428 5.430803 6.173395 6.108635 43 H 4.874331 5.044106 4.688131 5.085064 5.398931 44 H 2.738722 1.091277 2.188681 2.812187 4.235755 45 H 3.312565 1.091479 2.178693 2.764585 4.187954 46 H 5.997300 4.197187 2.769115 2.164535 1.091942 47 H 6.785941 4.711033 3.502246 2.169954 1.092061 48 H 5.787810 4.239952 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024653 2.501996 3.721348 1.400941 22 C 5.973039 4.402544 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539751 4.939030 3.765012 2.455297 2.420997 25 C 4.155521 3.758540 2.487135 3.722536 1.400320 26 C 3.861078 6.236528 5.759899 10.323074 6.779286 27 C 4.887447 7.253959 6.587900 10.602165 7.421274 28 C 6.137513 8.538922 7.937885 11.949957 8.802699 29 C 6.574840 8.974085 8.561759 12.972713 9.575969 30 C 5.854059 8.178063 7.946994 12.753234 9.093314 31 C 4.505956 6.812639 6.585395 11.492649 7.752479 32 H 6.796836 8.031589 7.134221 9.002429 7.239983 33 H 5.689145 7.595937 7.198521 11.306332 8.075354 34 H 2.495767 4.251785 3.235779 7.130279 3.835122 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209634 6.601186 2.936187 37 H 4.817960 2.735490 2.724586 4.588734 2.160622 38 H 6.862040 5.069071 4.649683 2.673029 3.405686 39 H 6.185239 5.879289 4.636429 2.673536 3.405708 40 H 3.775729 4.026666 2.685352 4.598118 2.150419 41 H 4.926016 7.182858 6.340643 9.870761 6.988762 42 H 7.640074 10.040856 9.639957 13.998117 10.649516 43 H 6.487423 8.717767 8.630200 13.626603 9.850526 44 H 3.344540 5.071120 4.942027 9.817053 6.063125 45 H 2.570082 3.922060 3.504002 8.052614 4.427760 46 H 2.756711 4.791869 4.175181 8.555623 5.069981 47 H 2.695439 4.495018 4.396463 9.427628 5.581923 48 H 3.437629 5.711872 5.399779 10.230783 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039247 9.088199 9.051440 7.958927 6.743604 27 C 8.741841 9.660644 9.427680 8.221737 7.128764 28 C 10.123716 11.046633 10.796265 9.572123 8.499450 29 C 10.855931 11.877896 11.756399 10.590692 9.437950 30 C 10.305133 11.424337 11.464037 10.394480 9.156305 31 C 8.941856 10.082090 10.177191 9.156409 7.889075 32 H 8.037816 8.492102 8.202418 7.416529 6.901000 33 H 9.087080 10.060620 10.124583 9.229601 8.163943 34 H 5.159263 6.045100 5.876341 4.760293 3.578654 35 H 6.797737 8.069425 8.394877 7.546082 6.169959 36 H 2.925091 4.245392 5.260853 5.279020 4.282764 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145562 1.083807 41 H 8.330674 9.134840 8.768151 7.507109 6.515339 42 H 11.935319 12.947737 12.800231 11.615214 10.482619 43 H 11.012015 12.183257 12.308779 11.288476 10.018323 44 H 7.008935 8.169695 8.489837 7.733276 6.498602 45 H 5.362426 6.454173 6.740748 6.028619 4.845945 46 H 6.426897 7.412565 7.281943 6.126533 4.895055 47 H 6.781618 7.935110 8.076602 7.110897 5.798644 48 H 7.826551 8.927471 8.917192 7.806478 6.524529 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403690 1.386439 0.000000 29 C 2.824256 2.432335 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538753 5.469471 6.254159 7.026234 7.080635 33 H 3.040273 3.527275 3.895302 3.877569 3.430234 34 H 3.200041 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287522 8.327885 9.606345 10.008029 9.165492 37 H 8.326387 9.167666 10.531412 11.147399 10.472915 38 H 10.061810 10.679223 12.065364 12.865144 12.364965 39 H 8.196472 8.277239 9.579754 10.692858 10.636815 40 H 5.934680 6.204113 7.555373 8.545939 8.357400 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381055 2.166597 1.083607 44 H 2.744266 3.987364 4.914028 4.965433 4.031941 45 H 3.457133 4.471222 5.688210 6.113001 5.416575 46 H 3.348281 3.695850 4.802806 5.519174 5.292195 47 H 4.008168 4.731927 5.658277 5.991896 5.437162 48 H 2.668166 3.178419 3.940011 4.283149 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384115 0.000000 33 H 2.974557 4.164678 0.000000 34 H 4.434889 4.950607 4.913437 0.000000 35 H 2.795593 7.125433 4.725424 3.519430 0.000000 36 H 7.804263 8.852293 8.521383 5.292208 5.201299 37 H 9.091278 8.502375 9.252747 5.687987 6.804468 38 H 11.009222 9.259671 10.901077 7.068894 8.938562 39 H 9.471170 7.452803 9.514765 5.040349 8.089239 40 H 7.146310 6.508938 7.576560 2.788340 5.628611 41 H 3.371775 5.127259 4.112879 3.184806 4.515876 42 H 3.388295 7.785663 4.639530 6.936893 6.027646 43 H 2.134419 7.874702 3.947434 6.557148 4.532979 44 H 2.797406 5.164554 2.698681 3.628769 2.582696 45 H 4.098317 4.601378 3.800506 2.523085 3.094030 46 H 4.289826 7.314877 6.172610 2.630106 3.062831 47 H 4.443122 8.542942 6.760342 3.901385 2.515374 48 H 3.113506 7.776559 5.645948 3.730003 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305761 0.000000 38 H 4.709727 2.464665 0.000000 39 H 6.293372 4.959748 4.301510 0.000000 40 H 4.752426 4.297733 4.959515 2.479670 0.000000 41 H 8.259628 8.869245 10.176424 7.457848 5.543151 42 H 11.070237 12.230495 13.939283 11.678483 9.571316 43 H 9.653203 11.093974 13.090582 11.585158 9.263831 44 H 5.957501 7.007599 8.972069 8.262076 6.071147 45 H 4.828172 5.471251 7.275451 6.600989 4.537772 46 H 5.804941 6.862511 8.439999 6.354673 4.009986 47 H 5.388624 6.970209 8.868791 7.527564 5.132603 48 H 6.710729 8.106138 9.919338 8.072221 5.681507 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481396 5.962644 4.503871 0.000000 45 H 4.552244 7.168347 6.065371 1.778311 0.000000 46 H 3.524331 6.482481 6.128974 4.755612 4.375891 47 H 4.897006 6.912712 6.021868 4.917777 4.847730 48 H 3.518095 5.185998 4.624895 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117927093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000051 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1361 734. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000070 -0.000003215 -0.000001254 2 9 -0.000001125 -0.000001396 -0.000000233 3 9 0.000000985 0.000003330 0.000001258 4 8 0.000000309 0.000001106 0.000000301 5 7 -0.000002003 0.000000414 0.000001144 6 7 -0.000002496 0.000001610 0.000001516 7 7 -0.000003381 0.000002415 0.000001925 8 7 0.000000770 -0.000001043 -0.000000764 9 7 0.000001430 0.000001099 0.000000293 10 6 -0.000002885 0.000002322 0.000001848 11 6 -0.000002411 0.000001715 0.000001177 12 6 -0.000001460 0.000000344 0.000000552 13 6 0.000000333 -0.000000633 0.000000165 14 6 0.000000474 -0.000001055 -0.000000725 15 6 0.000001939 -0.000000982 -0.000001197 16 6 0.000000529 -0.000001728 -0.000000900 17 6 0.000000166 -0.000002924 -0.000001261 18 6 0.000000360 -0.000001667 -0.000000886 19 6 0.000000734 0.000000898 -0.000000292 20 6 0.000000498 -0.000000994 -0.000000809 21 6 0.000000062 -0.000001720 -0.000000464 22 6 -0.000000073 -0.000000952 -0.000000440 23 6 0.000001278 -0.000000058 -0.000000201 24 6 0.000001469 0.000000732 -0.000000261 25 6 0.000001438 0.000000115 -0.000000415 26 6 0.000000061 0.000000578 0.000000142 27 6 0.000000421 0.000001730 0.000000640 28 6 0.000001215 0.000002013 0.000000193 29 6 -0.000000013 0.000001418 0.000000796 30 6 -0.000000433 0.000000254 0.000000186 31 6 -0.000000250 -0.000000303 -0.000000202 32 1 -0.000003103 0.000003138 0.000002374 33 1 -0.000002801 0.000000891 0.000001274 34 1 0.000000475 0.000000680 0.000000040 35 1 0.000000261 -0.000001907 -0.000000885 36 1 -0.000000122 -0.000003656 -0.000001595 37 1 -0.000000389 -0.000002658 -0.000000995 38 1 -0.000000155 -0.000001564 -0.000000642 39 1 0.000001961 0.000001651 0.000000088 40 1 0.000001677 0.000000565 -0.000000197 41 1 0.000001005 0.000002249 0.000000732 42 1 0.000000321 0.000001781 0.000000645 43 1 -0.000000760 -0.000000392 0.000000079 44 1 -0.000001934 -0.000001062 0.000000394 45 1 -0.000001672 -0.000000704 0.000000124 46 1 0.000002561 -0.000000180 -0.000000795 47 1 0.000002624 -0.000001678 -0.000001535 48 1 0.000002181 -0.000000575 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000091 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= 6.32D-11 DEPred=-2.58D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00223 0.00268 0.00305 0.00372 0.00686 Eigenvalues --- 0.00846 0.01004 0.01329 0.01499 0.01650 Eigenvalues --- 0.01758 0.01832 0.01933 0.02098 0.02105 Eigenvalues --- 0.02151 0.02161 0.02195 0.02202 0.02205 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02244 Eigenvalues --- 0.02269 0.02273 0.02291 0.02329 0.02444 Eigenvalues --- 0.02491 0.02867 0.03164 0.03871 0.04560 Eigenvalues --- 0.04929 0.05158 0.05360 0.05541 0.05570 Eigenvalues --- 0.05666 0.05989 0.06624 0.06912 0.07497 Eigenvalues --- 0.07974 0.08397 0.08858 0.09555 0.12745 Eigenvalues --- 0.15083 0.15559 0.15945 0.15981 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16038 0.16077 0.16302 0.17255 0.17705 Eigenvalues --- 0.18996 0.20178 0.22000 0.22082 0.22130 Eigenvalues --- 0.22852 0.22964 0.23434 0.23749 0.24172 Eigenvalues --- 0.24651 0.24750 0.24922 0.24954 0.25024 Eigenvalues --- 0.25156 0.25842 0.25964 0.26890 0.27550 Eigenvalues --- 0.28885 0.29388 0.29928 0.30825 0.31560 Eigenvalues --- 0.33242 0.34311 0.34444 0.34601 0.34628 Eigenvalues --- 0.34732 0.34939 0.34972 0.35439 0.35474 Eigenvalues --- 0.35495 0.35529 0.35549 0.35591 0.35678 Eigenvalues --- 0.35736 0.35843 0.36105 0.36379 0.37662 Eigenvalues --- 0.38932 0.39950 0.40239 0.42508 0.42588 Eigenvalues --- 0.43257 0.43902 0.45839 0.46006 0.46675 Eigenvalues --- 0.46955 0.47239 0.47357 0.47517 0.47710 Eigenvalues --- 0.48045 0.49488 0.50346 0.51731 0.52702 Eigenvalues --- 0.53522 0.53871 0.54241 0.56587 0.60156 Eigenvalues --- 0.65042 0.68252 1.30676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.87351673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50285 0.49715 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 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54253 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 -0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 -0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 -0.00000 0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 0.00000 2.09074 A50 2.08165 0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07976 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A59 2.10123 0.00000 -0.00000 0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 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0.00000 3.14040 D97 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000017 0.000004 NO Predicted change in Energy=-2.287939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944592 6.662036 2 9 0 -2.015807 10.801280 2.890774 3 9 0 2.345742 9.537579 -0.061192 4 8 0 1.107308 8.410627 4.436695 5 7 0 1.135649 11.166836 5.059074 6 7 0 2.180006 10.896477 5.867476 7 7 0 2.709462 12.546092 4.417487 8 7 0 -0.482221 7.355789 6.490055 9 7 0 3.711458 4.228863 12.043212 10 6 0 3.096593 11.747738 5.447578 11 6 0 1.470247 12.146284 4.199443 12 6 0 -0.086475 10.391515 5.136535 13 6 0 -0.045269 9.172130 4.180291 14 6 0 -1.329636 8.305968 4.364290 15 6 0 -1.301528 7.077263 3.445357 16 6 0 -1.462140 7.859046 5.796978 17 6 0 -2.194855 7.254594 8.033992 18 6 0 -0.875715 7.013206 7.768937 19 6 0 2.937656 4.701851 11.323421 20 6 0 0.107756 6.425900 8.697055 21 6 0 -0.142606 6.375366 10.074516 22 6 0 0.779795 5.808001 10.939367 23 6 0 1.975775 5.288813 10.429600 24 6 0 2.242266 5.341770 9.057274 25 6 0 1.310319 5.908214 8.200324 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172720 9.356788 1.962737 28 6 0 1.261832 9.847922 0.669269 29 6 0 0.281020 10.645962 0.102858 30 6 0 -0.835392 10.960056 0.871440 31 6 0 -0.924255 10.467950 2.162706 32 1 0 4.075243 11.798984 5.903075 33 1 0 0.787082 12.529977 3.453954 34 1 0 0.981003 7.981515 5.302112 35 1 0 -2.195643 8.925354 4.117011 36 1 0 -2.751481 7.049392 8.936276 37 1 0 -1.056463 6.797157 10.478923 38 1 0 0.584954 5.771969 12.005129 39 1 0 3.171355 4.938447 8.670648 40 1 0 1.505949 5.946928 7.135022 41 1 0 1.964461 8.741306 2.369789 42 1 0 0.393642 11.009111 -0.911515 43 1 0 -1.635852 11.580352 0.485824 44 1 0 -0.933747 11.037844 4.901435 45 1 0 -0.172726 10.050778 6.169872 46 1 0 -0.412640 6.478403 3.654120 47 1 0 -2.188534 6.461727 3.609460 48 1 0 -1.281091 7.383864 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454565 3.842764 5.507807 2.825747 0.000000 6 N 5.983038 5.145354 6.084668 3.062233 1.348069 7 N 7.641338 5.263401 5.407589 4.435013 2.188806 8 N 2.555611 5.213264 7.461664 2.802780 4.380558 9 N 9.344182 12.639832 13.287748 9.062442 10.175875 10 C 7.256652 5.793934 5.982904 4.014406 2.081751 11 C 6.585845 3.959068 5.071967 3.760738 1.345452 12 C 4.073045 2.988925 5.801832 2.416363 1.449382 13 C 4.022410 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883041 2.440264 3.839912 15 C 3.722927 3.832239 5.625977 2.926277 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270186 17 C 1.717148 6.250099 9.558298 5.018091 5.937005 18 C 2.539682 6.280588 8.835223 4.121772 5.351783 19 C 8.189205 11.526030 12.383216 8.033193 9.180702 20 C 3.984725 7.574059 9.560231 4.805092 6.063657 21 C 4.697107 8.643133 10.905231 6.122876 7.053140 22 C 6.072069 9.875630 11.720676 7.011823 7.963767 23 C 6.755770 10.156473 11.324558 6.812847 8.006218 24 C 6.293483 9.271632 10.038025 5.661781 7.151335 25 C 4.977497 7.949624 9.082788 4.524178 6.127892 26 C 5.240023 2.369646 3.620210 2.355026 2.963590 27 C 6.417391 3.621397 2.346265 2.649522 3.586774 28 C 7.575367 4.072701 1.343409 4.035244 4.585395 29 C 7.800300 3.615524 2.349150 4.945868 5.056261 30 C 6.866678 2.344419 3.607334 4.794238 4.632930 31 C 5.546917 1.353764 4.062536 3.678430 3.622236 32 H 8.060457 6.868061 6.608904 4.737075 3.123005 33 H 6.736586 3.340921 4.872384 4.247043 2.134494 34 H 4.172158 4.769329 5.748815 0.974185 3.198320 35 H 2.833386 2.248354 6.201321 3.358069 4.124225 36 H 2.453231 7.153040 10.636127 6.081895 6.862639 37 H 4.418211 8.633270 11.409598 6.617681 7.298918 38 H 6.771838 10.729837 12.762300 8.032221 8.812238 39 H 7.120622 9.730694 9.903468 5.851725 7.482005 40 H 4.918027 7.347186 8.086008 3.675554 5.629753 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832770 4.506222 2.588272 5.988721 6.018586 43 H 7.288758 2.556385 4.508353 5.760335 5.363472 44 H 4.097108 2.295555 6.134616 3.359190 2.079397 45 H 3.530519 3.835712 6.740343 2.707857 2.047267 46 H 4.207403 4.673340 5.547141 2.579952 5.133468 47 H 3.480962 4.402053 6.595015 3.917283 5.940507 48 H 4.618740 3.530182 4.882206 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473425 6.435964 0.000000 9 N 9.216405 11.328370 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020675 0.000000 11 C 2.201843 1.320244 5.657551 11.368082 2.088464 12 C 2.434378 3.602291 3.347277 10.005236 3.473904 13 C 3.282044 4.362158 2.970696 10.018703 4.255710 14 C 4.613881 5.856262 2.477868 10.049938 5.710587 15 C 5.707376 6.851363 3.165285 10.352127 6.720543 16 C 4.743015 6.424459 1.301486 8.885931 6.002172 17 C 6.090691 8.070402 2.308050 7.753285 7.407922 18 C 5.294599 7.395846 1.381209 6.860332 6.601798 19 C 8.289436 10.453521 6.488479 1.157837 9.175800 20 C 5.682147 7.908244 2.466498 5.386131 6.914782 21 C 6.598042 8.843876 3.731612 4.830843 7.795085 22 C 7.319648 9.573944 4.876956 3.508105 8.414735 23 C 7.231914 9.452614 5.082731 2.596118 8.233742 24 C 6.405736 8.581850 4.250848 3.508976 7.402446 25 C 5.575060 7.767167 2.869440 4.832544 6.698390 26 C 3.972935 4.258240 4.435560 11.375900 4.570066 27 C 4.316510 4.308020 5.219141 11.591237 4.643495 28 C 5.381810 4.839928 6.567649 12.920568 5.459661 29 C 6.074515 5.303193 7.225238 13.982815 6.140635 30 C 5.835842 5.258893 6.684633 13.812722 6.084570 31 C 4.852360 4.754642 5.348541 12.571414 5.347473 32 H 2.099454 2.151859 6.391949 9.753992 1.080675 33 H 3.230116 2.150396 6.131987 12.297797 3.149647 34 H 3.202225 4.960392 1.985893 8.184144 4.322189 35 H 5.108401 6.104105 3.321249 10.944201 6.143617 36 H 6.966861 8.969675 3.350733 7.705713 8.273176 37 H 6.967395 9.163703 4.068524 5.637039 8.189662 38 H 8.153254 10.391082 5.836385 3.486782 9.220609 39 H 6.658728 8.728058 4.893582 3.488468 7.533938 40 H 5.153548 7.237569 2.520653 5.648570 6.247160 41 H 4.114005 4.384575 4.988237 10.816157 4.448949 42 H 7.011313 6.010291 8.300430 14.993485 6.949070 43 H 6.632545 5.939057 7.431595 14.704127 6.858795 44 H 3.263232 3.972656 4.035483 10.906197 4.128664 45 H 2.518333 4.195766 2.731533 9.136613 3.753643 46 H 5.580335 6.866375 2.969373 9.614858 6.580053 47 H 6.621918 7.852566 3.465355 10.532035 7.697608 48 H 6.029982 6.830433 4.170218 11.310427 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519006 1.506616 2.483366 17 C 7.215634 4.762436 4.811307 3.914166 4.678146 18 C 6.677822 4.354929 4.269540 3.669999 4.344970 19 C 10.407878 8.932815 8.938989 8.923504 9.256196 20 C 7.403221 5.333022 5.288322 4.936962 5.476375 21 C 8.391739 6.365239 6.524818 6.143528 6.766204 22 C 9.277776 7.445259 7.594945 7.343103 7.880553 23 C 9.278757 7.635901 7.630114 7.537702 7.919529 24 C 8.396187 6.804054 6.609799 6.600685 6.860323 25 C 7.412567 5.606944 5.352703 5.237722 5.549606 26 C 3.204916 2.506326 1.524001 2.531157 3.007155 27 C 3.587850 3.567803 2.536758 3.624012 3.676451 28 C 4.217587 4.697860 3.806900 4.769331 4.685513 29 C 4.521862 5.053483 4.347885 5.121483 5.139296 30 C 4.218852 4.367511 3.843107 4.414575 4.681710 31 C 3.563529 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181405 6.616777 7.566022 33 H 1.081521 2.857831 3.534899 4.811597 5.839045 34 H 4.335959 2.641026 1.931134 2.514723 3.078175 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138727 5.719272 5.869326 4.950119 5.679202 37 H 8.627241 6.511635 6.807038 6.303956 7.043406 38 H 10.116540 8.304734 8.554903 8.274613 8.861846 39 H 8.650917 7.269068 6.959457 7.081231 7.203116 40 H 6.859367 5.126803 4.640974 4.613303 4.772129 41 H 3.896891 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098429 5.430804 6.173394 6.108630 43 H 4.874331 5.044107 4.688132 5.085063 5.398927 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312566 1.091479 2.178692 2.764585 4.187955 46 H 5.997292 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758544 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759899 10.323072 6.779285 27 C 4.887446 7.253959 6.587899 10.602162 7.421272 28 C 6.137513 8.538922 7.937884 11.949954 8.802697 29 C 6.574840 8.974086 8.561759 12.972710 9.575968 30 C 5.854059 8.178065 7.946994 12.753232 9.093313 31 C 4.505956 6.812641 6.585396 11.492648 7.752479 32 H 6.796836 8.031589 7.134220 9.002419 7.239980 33 H 5.689144 7.595943 7.198523 11.306327 8.075354 34 H 2.495765 4.251783 3.235777 7.130277 3.835119 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735484 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185237 5.879292 4.636430 2.673536 3.405709 40 H 3.775726 4.026672 2.685353 4.598118 2.150419 41 H 4.926014 7.182856 6.340641 9.870756 6.988759 42 H 7.640073 10.040857 9.639957 13.998113 10.649514 43 H 6.487423 8.717770 8.630201 13.626601 9.850526 44 H 3.344541 5.071123 4.942029 9.817050 6.063125 45 H 2.570084 3.922065 3.504004 8.052612 4.427761 46 H 2.756713 4.791872 4.175185 8.555630 5.069986 47 H 2.695438 4.495015 4.396461 9.427628 5.581922 48 H 3.437629 5.711871 5.399780 10.230788 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039255 9.088206 9.051438 7.958916 6.743592 27 C 8.741849 9.660650 9.427677 8.221724 7.128750 28 C 10.123723 11.046639 10.796262 9.572110 8.499438 29 C 10.855939 11.877902 11.756396 10.590680 9.437937 30 C 10.305142 11.424345 11.464035 10.394470 9.156294 31 C 8.941866 10.082097 10.177189 9.156399 7.889065 32 H 8.037836 8.492119 8.202410 7.416495 6.900966 33 H 9.087101 10.060637 10.124579 9.229576 8.163917 34 H 5.159269 6.045105 5.876339 4.760282 3.578639 35 H 6.797740 8.069428 8.394877 7.546079 6.169955 36 H 2.925086 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330680 9.134844 8.768147 7.507095 6.515324 42 H 11.935327 12.947743 12.800229 11.615202 10.482607 43 H 11.012025 12.183265 12.308778 11.288466 10.018312 44 H 7.008950 8.169707 8.489835 7.733261 6.498585 45 H 5.362444 6.454187 6.740746 6.028602 4.845926 46 H 6.426899 7.412568 7.281950 6.126544 4.895066 47 H 6.781610 7.935104 8.076603 7.110905 5.798653 48 H 7.826552 8.927473 8.917197 7.806486 6.524536 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469481 6.254171 7.026244 7.080642 33 H 3.040263 3.527262 3.895290 3.877558 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287523 8.327885 9.606345 10.008029 9.165494 37 H 8.326404 9.167681 10.531428 11.147416 10.472933 38 H 10.061822 10.679234 12.065376 12.865156 12.364978 39 H 8.196454 8.277218 9.579734 10.692838 10.636797 40 H 5.934658 6.204089 7.555350 8.545917 8.357380 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471223 5.688211 6.113001 5.416576 46 H 3.348274 3.695841 4.802796 5.519164 5.292187 47 H 4.008167 4.731924 5.658275 5.991893 5.437161 48 H 2.668165 3.178419 3.940009 4.283144 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950610 4.913430 0.000000 35 H 2.795593 7.125433 4.725421 3.519429 0.000000 36 H 7.804265 8.852293 8.521390 5.292206 5.201299 37 H 9.091296 8.502415 9.252787 5.688000 6.804475 38 H 11.009235 9.259703 10.901106 7.068903 8.938567 39 H 9.471153 7.452747 9.514724 5.040332 8.089234 40 H 7.146290 6.508881 7.576514 2.788310 5.628605 41 H 3.371775 5.127271 4.112866 3.184806 4.515875 42 H 3.388295 7.785674 4.639520 6.936893 6.027646 43 H 2.134419 7.874708 3.947430 6.557148 4.532979 44 H 2.797410 5.164553 2.698687 3.628768 2.582696 45 H 4.098318 4.601374 3.800509 2.523083 3.094029 46 H 4.289819 7.314880 6.172596 2.630107 3.062831 47 H 4.443121 8.542944 6.760336 3.901384 2.515376 48 H 3.113501 7.776567 5.645938 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305746 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869259 10.176433 7.457825 5.543124 42 H 11.070237 12.230512 13.939295 11.678463 9.571294 43 H 9.653205 11.093993 13.090596 11.585141 9.263812 44 H 5.957504 7.007628 8.972088 8.262051 6.071117 45 H 4.828176 5.471285 7.275473 6.600961 4.537736 46 H 5.804944 6.862510 8.440000 6.354687 4.010004 47 H 5.388620 6.970195 8.868780 7.527577 5.132622 48 H 6.710728 8.106137 9.919338 8.072230 5.681518 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524322 6.482470 6.128966 4.755612 4.375892 47 H 4.897003 6.912710 6.021867 4.917778 4.847730 48 H 3.518097 5.185993 4.624889 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118048226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000019 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3268 2984. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000136 -0.000003238 -0.000001479 2 9 -0.000001000 -0.000001396 -0.000000301 3 9 0.000001234 0.000003281 0.000001057 4 8 0.000000513 0.000000973 0.000000257 5 7 -0.000002239 0.000000901 0.000000962 6 7 -0.000002195 0.000001437 0.000001385 7 7 -0.000003252 0.000002341 0.000002057 8 7 0.000000672 -0.000001033 -0.000000628 9 7 0.000001273 0.000001176 0.000000183 10 6 -0.000002797 0.000002515 0.000001912 11 6 -0.000002636 0.000001357 0.000001398 12 6 -0.000001543 -0.000000310 0.000000330 13 6 -0.000000103 0.000000033 0.000000025 14 6 0.000000639 -0.000001193 -0.000000643 15 6 0.000002052 -0.000000905 -0.000001029 16 6 0.000000276 -0.000001598 -0.000000952 17 6 0.000000178 -0.000002921 -0.000001353 18 6 0.000000440 -0.000001738 -0.000000730 19 6 0.000000948 0.000000811 -0.000000170 20 6 0.000000577 -0.000001054 -0.000000694 21 6 0.000000151 -0.000001655 -0.000000788 22 6 0.000000385 -0.000001125 -0.000000598 23 6 0.000000961 0.000000082 -0.000000201 24 6 0.000001376 0.000000699 -0.000000030 25 6 0.000001252 0.000000081 -0.000000276 26 6 0.000000087 0.000000464 0.000000188 27 6 0.000000648 0.000001693 0.000000496 28 6 0.000000655 0.000002113 0.000000761 29 6 0.000000254 0.000001385 0.000000543 30 6 -0.000000353 0.000000216 0.000000157 31 6 -0.000000514 -0.000000210 0.000000103 32 1 -0.000003077 0.000003176 0.000002337 33 1 -0.000002747 0.000000936 0.000001292 34 1 0.000000533 0.000000593 0.000000138 35 1 0.000000175 -0.000001875 -0.000000877 36 1 -0.000000051 -0.000003675 -0.000001580 37 1 -0.000000433 -0.000002552 -0.000000992 38 1 -0.000000107 -0.000001520 -0.000000661 39 1 0.000001895 0.000001620 0.000000117 40 1 0.000001625 0.000000560 -0.000000272 41 1 0.000000994 0.000002288 0.000000692 42 1 0.000000269 0.000001776 0.000000703 43 1 -0.000000785 -0.000000391 0.000000062 44 1 -0.000002003 -0.000000974 0.000000195 45 1 -0.000001617 -0.000000648 0.000000234 46 1 0.000002507 -0.000000175 -0.000000846 47 1 0.000002547 -0.000001721 -0.000001539 48 1 0.000002201 -0.000000603 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003675 RMS 0.000001380 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 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -5.50D-11 DEPred=-2.29D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00219 0.00292 0.00362 0.00458 0.00690 Eigenvalues --- 0.00822 0.01009 0.01333 0.01465 0.01652 Eigenvalues --- 0.01765 0.01831 0.01932 0.02100 0.02106 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02212 0.02217 0.02231 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02286 0.02327 0.02446 Eigenvalues --- 0.02491 0.02869 0.03180 0.03839 0.04545 Eigenvalues --- 0.04929 0.05162 0.05325 0.05547 0.05606 Eigenvalues --- 0.05665 0.05946 0.06621 0.06803 0.07173 Eigenvalues --- 0.08036 0.08396 0.08835 0.09571 0.12722 Eigenvalues --- 0.14935 0.15560 0.15945 0.15982 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16039 0.16081 0.16309 0.17224 0.17610 Eigenvalues --- 0.19006 0.20084 0.22009 0.22043 0.22127 Eigenvalues --- 0.22952 0.22979 0.23480 0.23760 0.24125 Eigenvalues --- 0.24643 0.24745 0.24928 0.24960 0.25010 Eigenvalues --- 0.25191 0.25788 0.25913 0.26745 0.27518 Eigenvalues --- 0.28981 0.29407 0.29987 0.30788 0.31387 Eigenvalues --- 0.33241 0.34301 0.34469 0.34589 0.34635 Eigenvalues --- 0.34724 0.34935 0.34971 0.35441 0.35474 Eigenvalues --- 0.35496 0.35521 0.35549 0.35591 0.35683 Eigenvalues --- 0.35750 0.35839 0.36109 0.36362 0.37485 Eigenvalues --- 0.38730 0.39928 0.40254 0.42476 0.42585 Eigenvalues --- 0.43208 0.43841 0.45841 0.46026 0.46658 Eigenvalues --- 0.46946 0.47169 0.47381 0.47517 0.47690 Eigenvalues --- 0.48036 0.49479 0.50295 0.51670 0.52782 Eigenvalues --- 0.53489 0.53813 0.54246 0.56556 0.60137 Eigenvalues --- 0.64997 0.68248 1.30624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.87801061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18541140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -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 0.000029 0.000004 NO Predicted change in Energy=-1.528009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.944615 6.662040 2 9 0 -2.015811 10.801268 2.890770 3 9 0 2.345754 9.537595 -0.061186 4 8 0 1.107314 8.410633 4.436697 5 7 0 1.135637 11.166846 5.059072 6 7 0 2.180001 10.896491 5.867467 7 7 0 2.709433 12.546123 4.417487 8 7 0 -0.482218 7.355779 6.490053 9 7 0 3.711444 4.228831 12.043208 10 6 0 3.096578 11.747764 5.447569 11 6 0 1.470220 12.146304 4.199447 12 6 0 -0.086480 10.391514 5.136536 13 6 0 -0.045266 9.172130 4.180292 14 6 0 -1.329628 8.305959 4.364287 15 6 0 -1.301505 7.077251 3.445359 16 6 0 -1.462135 7.859043 5.796977 17 6 0 -2.194847 7.254616 8.033998 18 6 0 -0.875710 7.013211 7.768938 19 6 0 2.937644 4.701825 11.323418 20 6 0 0.107757 6.425897 8.697055 21 6 0 -0.142586 6.375403 10.074522 22 6 0 0.779812 5.808031 10.939371 23 6 0 1.975768 5.288794 10.429599 24 6 0 2.242239 5.341711 9.057267 25 6 0 1.310296 5.908163 8.200318 26 6 0 0.058550 9.665425 2.742077 27 6 0 1.172728 9.356797 1.962741 28 6 0 1.261840 9.847931 0.669273 29 6 0 0.281023 10.645965 0.102860 30 6 0 -0.835392 10.960051 0.871438 31 6 0 -0.924255 10.467945 2.162704 32 1 0 4.075229 11.799016 5.903061 33 1 0 0.787046 12.529996 3.453966 34 1 0 0.981010 7.981518 5.302112 35 1 0 -2.195639 8.925337 4.117001 36 1 0 -2.751470 7.049425 8.936286 37 1 0 -1.056424 6.797233 10.478932 38 1 0 0.584986 5.772030 12.005138 39 1 0 3.171310 4.938351 8.670636 40 1 0 1.505910 5.946847 7.135012 41 1 0 1.964472 8.741320 2.369794 42 1 0 0.393646 11.009114 -0.911513 43 1 0 -1.635856 11.580341 0.485820 44 1 0 -0.933759 11.037837 4.901438 45 1 0 -0.172727 10.050777 6.169873 46 1 0 -0.412618 6.478395 3.654132 47 1 0 -2.188511 6.461712 3.609455 48 1 0 -1.281060 7.383849 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824970 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662371 4.225984 4.799450 0.000000 5 N 5.454542 3.842761 5.507802 2.825750 0.000000 6 N 5.983021 5.145351 6.084652 3.062229 1.348069 7 N 7.641314 5.263394 5.407588 4.435023 2.188806 8 N 2.555611 5.213266 7.461666 2.802784 4.380569 9 N 9.344181 12.639838 13.287755 9.062448 10.175902 10 C 7.256634 5.793928 5.982889 4.014408 2.081751 11 C 6.585818 3.959062 5.071973 3.760748 1.345452 12 C 4.073021 2.988927 5.801831 2.416362 1.449383 13 C 4.022400 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883041 2.440264 3.839913 15 C 3.722943 3.832245 5.625979 2.926273 5.026780 16 C 1.734530 4.172443 7.185793 2.959169 4.270185 17 C 1.717148 6.250087 9.558297 5.018089 5.936989 18 C 2.539682 6.280584 8.835224 4.121772 5.351782 19 C 8.189204 11.526035 12.383223 8.033199 9.180727 20 C 3.984725 7.574059 9.560234 4.805096 6.063666 21 C 4.697108 8.643121 10.905222 6.122865 7.053120 22 C 6.072070 9.875622 11.720669 7.011816 7.963757 23 C 6.755769 10.156476 11.324564 6.812852 8.006239 24 C 6.293481 9.271647 10.038044 5.661802 7.151386 25 C 4.977495 7.949639 9.082807 4.524201 6.127942 26 C 5.240015 2.369647 3.620210 2.355026 2.963587 27 C 6.417387 3.621397 2.346265 2.649521 3.586770 28 C 7.575362 4.072701 1.343409 4.035244 4.585390 29 C 7.800293 3.615523 2.349150 4.945868 5.056256 30 C 6.866668 2.344419 3.607334 4.794237 4.632926 31 C 5.546906 1.353764 4.062536 3.678430 3.622232 32 H 8.060442 6.868055 6.608884 4.737075 3.123005 33 H 6.736554 3.340913 4.872404 4.247055 2.134493 34 H 4.172155 4.769330 5.748814 0.974185 3.198326 35 H 2.833383 2.248354 6.201319 3.358069 4.124228 36 H 2.453232 7.153026 10.636126 6.081891 6.862619 37 H 4.418213 8.633245 11.409578 6.617660 7.298871 38 H 6.771840 10.729822 12.762286 8.032207 8.812212 39 H 7.120620 9.730719 9.903500 5.851757 7.482079 40 H 4.918023 7.347212 8.086041 3.675598 5.629833 41 H 6.583252 4.511924 2.586328 2.261893 3.715153 42 H 8.832763 4.506222 2.588272 5.988721 6.018581 43 H 7.288746 2.556385 4.508353 5.760335 5.363468 44 H 4.097075 2.295558 6.134619 3.359190 2.079396 45 H 3.530496 3.835716 6.740341 2.707854 2.047267 46 H 4.207414 4.673348 5.547153 2.579951 5.133470 47 H 3.480989 4.402054 6.595015 3.917281 5.940508 48 H 4.618755 3.530192 4.882203 3.304284 5.218929 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473439 6.435979 0.000000 9 N 9.216441 11.328415 7.629033 0.000000 10 C 1.319505 1.359532 5.760562 10.020722 0.000000 11 C 2.201843 1.320244 5.657563 11.368116 2.088464 12 C 2.434379 3.602291 3.347282 10.005249 3.473905 13 C 3.282041 4.362161 2.970699 10.018709 4.255709 14 C 4.613882 5.856265 2.477867 10.049935 5.710588 15 C 5.707371 6.851366 3.165276 10.352110 6.720541 16 C 4.743017 6.424460 1.301486 8.885931 6.002174 17 C 6.090681 8.070387 2.308051 7.753284 7.407912 18 C 5.294604 7.395850 1.381209 6.860331 6.601804 19 C 8.289470 10.453562 6.488478 1.157837 9.175844 20 C 5.682163 7.908260 2.466498 5.386130 6.914801 21 C 6.598027 8.843858 3.731609 4.830843 7.795071 22 C 7.319643 9.573938 4.876954 3.508104 8.414732 23 C 7.231945 9.452649 5.082730 2.596118 8.233779 24 C 6.405801 8.581921 4.250850 3.508976 7.402522 25 C 5.575123 7.767232 2.869443 4.832543 6.698460 26 C 3.972926 4.258239 4.435563 11.375906 4.570058 27 C 4.316497 4.308021 5.219144 11.591244 4.643485 28 C 5.381795 4.839925 6.567651 12.920575 5.459647 29 C 6.074502 5.303186 7.225240 13.982822 6.140621 30 C 5.835832 5.258885 6.684634 13.812729 6.084559 31 C 4.852352 4.754635 5.348543 12.571420 5.347464 32 H 2.099454 2.151859 6.391966 9.754048 1.080675 33 H 3.230116 2.150396 6.131996 12.297826 3.149647 34 H 3.202230 4.960406 1.985897 8.184149 4.322198 35 H 5.108405 6.104106 3.321250 10.944202 6.143620 36 H 6.966848 8.969654 3.350733 7.705710 8.273161 37 H 6.967350 9.163652 4.068519 5.637039 8.189614 38 H 8.153231 10.391056 5.836382 3.486782 9.220585 39 H 6.658820 8.728161 4.893585 3.488467 7.534046 40 H 5.153644 7.237669 2.520658 5.648571 6.247265 41 H 4.113992 4.384580 4.988240 10.816164 4.448940 42 H 7.011299 6.010284 8.300432 14.993493 6.949055 43 H 6.632536 5.939047 7.431596 14.704133 6.858784 44 H 3.263233 3.972654 4.035484 10.906207 4.128664 45 H 2.518335 4.195766 2.731540 9.136624 3.753644 46 H 5.580331 6.866384 2.969358 9.614833 6.580054 47 H 6.621917 7.852568 3.465348 10.532019 7.697608 48 H 6.029972 6.830431 4.170209 11.310407 6.892924 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338079 1.550160 0.000000 14 C 4.755478 2.547808 1.560030 0.000000 15 C 5.826355 3.914167 2.550840 1.534582 0.000000 16 C 5.434281 2.956690 2.519005 1.506616 2.483366 17 C 7.215615 4.762418 4.811300 3.914166 4.678154 18 C 6.677822 4.354924 4.269538 3.669998 4.344967 19 C 10.407909 8.932827 8.938995 8.923502 9.256179 20 C 7.403232 5.333024 5.288324 4.936961 5.476367 21 C 8.391719 6.365218 6.524807 6.143524 6.766202 22 C 9.277767 7.445245 7.594937 7.343099 7.880547 23 C 9.278783 7.635910 7.630119 7.537700 7.919514 24 C 8.396244 6.804085 6.609817 6.600686 6.860302 25 C 7.412621 5.606976 5.352723 5.237724 5.549586 26 C 3.204918 2.506326 1.524001 2.531157 3.007158 27 C 3.587856 3.567803 2.536758 3.624013 3.676454 28 C 4.217591 4.697860 3.806900 4.769331 4.685516 29 C 4.521862 5.053484 4.347885 5.121483 5.139301 30 C 4.218849 4.367512 3.843107 4.414575 4.681716 31 C 3.563527 3.090531 2.553902 3.112150 3.644766 32 H 3.131930 4.459647 5.181403 6.616778 7.566019 33 H 1.081521 2.857831 3.534905 4.811599 5.839053 34 H 4.335971 2.641029 1.931135 2.514722 3.078167 35 H 4.880568 2.763635 2.165414 1.093049 2.160092 36 H 8.138703 5.719251 5.869318 4.950119 5.679212 37 H 8.627191 6.511593 6.807014 6.303949 7.043410 38 H 10.116512 8.304709 8.554888 8.274608 8.861844 39 H 8.651002 7.269116 6.959486 7.081233 7.203090 40 H 6.859452 5.126858 4.641010 4.613307 4.772100 41 H 3.896900 3.818953 2.739077 3.875388 3.820022 42 H 5.345477 6.098430 5.430804 6.173394 6.108634 43 H 4.874325 5.044109 4.688132 5.085063 5.398933 44 H 2.738723 1.091277 2.188682 2.812188 4.235757 45 H 3.312565 1.091479 2.178692 2.764589 4.187956 46 H 5.997303 4.197187 2.769115 2.164536 1.091942 47 H 6.785941 4.711035 3.502245 2.169953 1.092060 48 H 5.787808 4.239953 2.811524 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024653 2.501996 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455081 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539751 4.939030 3.765011 2.455297 2.420997 25 C 4.155521 3.758540 2.487135 3.722535 1.400320 26 C 3.861077 6.236523 5.759898 10.323077 6.779287 27 C 4.887446 7.253956 6.587899 10.602168 7.421275 28 C 6.137513 8.538919 7.937884 11.949960 8.802699 29 C 6.574838 8.974081 8.561758 12.972716 9.575969 30 C 5.854057 8.178057 7.946992 12.753238 9.093314 31 C 4.505953 6.812633 6.585393 11.492653 7.752479 32 H 6.796840 8.031582 7.134230 9.002471 7.240003 33 H 5.689140 7.595921 7.198518 11.306352 8.075360 34 H 2.495766 4.251782 3.235778 7.130282 3.835123 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817961 2.735491 2.724586 4.588733 2.160623 38 H 6.862040 5.069071 4.649683 2.673028 3.405686 39 H 6.185238 5.879288 4.636429 2.673536 3.405708 40 H 3.775728 4.026666 2.685351 4.598118 2.150419 41 H 4.926015 7.182856 6.340643 9.870763 6.988763 42 H 7.640072 10.040852 9.639955 13.998120 10.649516 43 H 6.487421 8.717761 8.630198 13.626607 9.850526 44 H 3.344532 5.071098 4.942018 9.817058 6.063122 45 H 2.570082 3.922046 3.503998 8.052622 4.427762 46 H 2.756711 4.791876 4.175177 8.555606 5.069972 47 H 2.695442 4.495032 4.396464 9.427613 5.581918 48 H 3.437630 5.711878 5.399777 10.230769 6.521891 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407522 1.386992 0.000000 26 C 8.039244 9.088198 9.051443 7.958934 6.743610 27 C 8.741839 9.660642 9.427682 8.221744 7.128770 28 C 10.123713 11.046632 10.796267 9.572129 8.499456 29 C 10.855929 11.877894 11.756401 10.590698 9.437955 30 C 10.305131 11.424337 11.464040 10.394487 9.156311 31 C 8.941854 10.082089 10.177194 9.156416 7.889081 32 H 8.037825 8.492120 8.202455 7.416580 6.901043 33 H 9.087078 10.060624 10.124600 9.229627 8.163964 34 H 5.159260 6.045099 5.876344 4.760301 3.578662 35 H 6.797738 8.069426 8.394878 7.546083 6.169959 36 H 2.925091 4.245393 5.260853 5.279020 4.282764 37 H 1.084706 2.135951 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145562 1.083807 41 H 8.330671 9.134837 8.768153 7.507116 6.515345 42 H 11.935316 12.947735 12.800234 11.615220 10.482624 43 H 11.012013 12.183257 12.308782 11.288482 10.018328 44 H 7.008925 8.169690 8.489841 7.733287 6.498611 45 H 5.362421 6.454172 6.740754 6.028632 4.845958 46 H 6.426891 7.412555 7.281928 6.126514 4.895038 47 H 6.781618 7.935106 8.076590 7.110879 5.798628 48 H 7.826547 8.927465 8.917181 7.806464 6.524517 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538749 5.469467 6.254153 7.026227 7.080628 33 H 3.040273 3.527279 3.895307 3.877569 3.430230 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969121 5.020731 4.064973 36 H 7.287517 8.327882 9.606341 10.008023 9.165485 37 H 8.326381 9.167660 10.531406 11.147393 10.472910 38 H 10.061807 10.679219 12.065361 12.865141 12.364963 39 H 8.196482 8.277249 9.579764 10.692867 10.636824 40 H 5.934691 6.204124 7.555383 8.545948 8.357408 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031950 45 H 3.457134 4.471221 5.688210 6.113002 5.416578 46 H 3.348284 3.695852 4.802808 5.519177 5.292199 47 H 4.008168 4.731925 5.658275 5.991893 5.437161 48 H 2.668165 3.178415 3.940008 4.283148 3.913527 31 32 33 34 35 31 C 0.000000 32 H 6.384110 0.000000 33 H 2.974553 4.164678 0.000000 34 H 4.434889 4.950618 4.913443 0.000000 35 H 2.795591 7.125435 4.725420 3.519430 0.000000 36 H 7.804255 8.852282 8.521361 5.292204 5.201298 37 H 9.091272 8.502369 9.252735 5.687981 6.804469 38 H 11.009220 9.259681 10.901077 7.068891 8.938564 39 H 9.471179 7.452870 9.514801 5.040360 8.089240 40 H 7.146319 6.508993 7.576590 2.788356 5.628611 41 H 3.371775 5.127258 4.112885 3.184805 4.515874 42 H 3.388295 7.785655 4.639531 6.936892 6.027642 43 H 2.134419 7.874694 3.947428 6.557148 4.532977 44 H 2.797414 5.164553 2.698682 3.628769 2.582699 45 H 4.098320 4.601376 3.800506 2.523084 3.094038 46 H 4.289829 7.314879 6.172611 2.630098 3.062831 47 H 4.443122 8.542944 6.760339 3.901380 2.515373 48 H 3.113508 7.776555 5.645946 3.729996 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305762 0.000000 38 H 4.709727 2.464665 0.000000 39 H 6.293371 4.959749 4.301510 0.000000 40 H 4.752426 4.297733 4.959515 2.479670 0.000000 41 H 8.259626 8.869239 10.176419 7.457858 5.543163 42 H 11.070232 12.230490 13.939280 11.678492 9.571324 43 H 9.653195 11.093969 13.090581 11.585167 9.263839 44 H 5.957475 7.007582 8.972060 8.262093 6.071162 45 H 4.828154 5.471239 7.275446 6.601007 4.537792 46 H 5.804950 6.862509 8.439991 6.354651 4.009964 47 H 5.388641 6.970215 8.868790 7.527541 5.132581 48 H 6.710738 8.106139 9.919333 8.072203 5.681491 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962652 4.503880 0.000000 45 H 4.552241 7.168348 6.065375 1.778310 0.000000 46 H 3.524331 6.482484 6.128978 4.755614 4.375889 47 H 4.897003 6.912710 6.021868 4.917778 4.847733 48 H 3.518089 5.185996 4.624898 4.443378 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116863765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000005 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1715 1447. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000008 -0.000003305 -0.000001371 2 9 -0.000001007 -0.000001378 -0.000000216 3 9 0.000001199 0.000003280 0.000001075 4 8 0.000000591 0.000000936 0.000000361 5 7 -0.000002385 0.000000792 0.000001251 6 7 -0.000002158 0.000001484 0.000001205 7 7 -0.000003026 0.000002186 0.000001986 8 7 0.000000521 -0.000000960 -0.000000733 9 7 0.000001126 0.000001249 0.000000033 10 6 -0.000002891 0.000002652 0.000002063 11 6 -0.000002783 0.000001265 0.000001376 12 6 -0.000001388 -0.000000229 0.000000255 13 6 -0.000000150 -0.000000127 0.000000048 14 6 0.000000822 -0.000000984 -0.000000693 15 6 0.000001936 -0.000000904 -0.000001016 16 6 0.000000634 -0.000001835 -0.000000724 17 6 0.000000066 -0.000002900 -0.000001249 18 6 0.000000408 -0.000001667 -0.000000990 19 6 0.000001286 0.000000644 0.000000164 20 6 0.000000621 -0.000001075 -0.000000684 21 6 0.000000104 -0.000001743 -0.000000676 22 6 0.000000110 -0.000001027 -0.000000641 23 6 0.000001015 0.000000040 -0.000000240 24 6 0.000001328 0.000000797 -0.000000169 25 6 0.000001331 0.000000150 -0.000000377 26 6 -0.000000033 0.000000531 0.000000100 27 6 0.000000634 0.000001623 0.000000655 28 6 0.000000725 0.000002133 0.000000588 29 6 0.000000230 0.000001433 0.000000504 30 6 -0.000000380 0.000000168 0.000000342 31 6 -0.000000411 -0.000000203 -0.000000102 32 1 -0.000003049 0.000003187 0.000002349 33 1 -0.000002760 0.000001004 0.000001193 34 1 0.000000510 0.000000626 0.000000077 35 1 0.000000155 -0.000001779 -0.000000890 36 1 -0.000000068 -0.000003638 -0.000001618 37 1 -0.000000430 -0.000002624 -0.000001001 38 1 -0.000000126 -0.000001582 -0.000000620 39 1 0.000001964 0.000001654 0.000000123 40 1 0.000001658 0.000000600 -0.000000227 41 1 0.000000989 0.000002300 0.000000690 42 1 0.000000280 0.000001770 0.000000701 43 1 -0.000000777 -0.000000402 0.000000074 44 1 -0.000002087 -0.000000938 0.000000147 45 1 -0.000001624 -0.000000690 0.000000206 46 1 0.000002542 -0.000000147 -0.000000834 47 1 0.000002551 -0.000001744 -0.000001535 48 1 0.000002204 -0.000000623 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001384 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 0.000000065 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= 3.37D-11 DEPred=-1.53D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.31131690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 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1.86973 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.202167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944594 6.662037 2 9 0 -2.015806 10.801281 2.890777 3 9 0 2.345739 9.537578 -0.061195 4 8 0 1.107307 8.410624 4.436693 5 7 0 1.135654 11.166834 5.059070 6 7 0 2.180010 10.896476 5.867474 7 7 0 2.709467 12.546089 4.417482 8 7 0 -0.482221 7.355790 6.490057 9 7 0 3.711458 4.228866 12.043215 10 6 0 3.096596 11.747739 5.447577 11 6 0 1.470252 12.146280 4.199438 12 6 0 -0.086471 10.391514 5.136533 13 6 0 -0.045268 9.172129 4.180290 14 6 0 -1.329636 8.305969 4.364291 15 6 0 -1.301532 7.077265 3.445357 16 6 0 -1.462140 7.859047 5.796980 17 6 0 -2.194856 7.254596 8.033993 18 6 0 -0.875715 7.013207 7.768938 19 6 0 2.937656 4.701853 11.323423 20 6 0 0.107756 6.425900 8.697056 21 6 0 -0.142614 6.375351 10.074516 22 6 0 0.779788 5.807987 10.939366 23 6 0 1.975775 5.288813 10.429602 24 6 0 2.242272 5.341785 9.057278 25 6 0 1.310325 5.908229 8.200327 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172719 9.356787 1.962735 28 6 0 1.261830 9.847922 0.669267 29 6 0 0.281017 10.645963 0.102858 30 6 0 -0.835393 10.960057 0.871441 31 6 0 -0.924255 10.467950 2.162707 32 1 0 4.075245 11.798987 5.903075 33 1 0 0.787088 12.529970 3.453946 34 1 0 0.981004 7.981514 5.302111 35 1 0 -2.195643 8.925357 4.117013 36 1 0 -2.751482 7.049396 8.936277 37 1 0 -1.056477 6.797130 10.478921 38 1 0 0.584941 5.771943 12.005127 39 1 0 3.171367 4.938473 8.670653 40 1 0 1.505962 5.946953 7.135027 41 1 0 1.964460 8.741304 2.369785 42 1 0 0.393639 11.009112 -0.911515 43 1 0 -1.635854 11.580353 0.485826 44 1 0 -0.933743 11.037845 4.901434 45 1 0 -0.172721 10.050778 6.169871 46 1 0 -0.412647 6.478402 3.654120 47 1 0 -2.188541 6.461731 3.609460 48 1 0 -1.281095 7.383866 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824984 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662376 4.225983 4.799451 0.000000 5 N 5.454567 3.842762 5.507803 2.825748 0.000000 6 N 5.983040 5.145353 6.084668 3.062236 1.348069 7 N 7.641340 5.263401 5.407586 4.435015 2.188806 8 N 2.555611 5.213263 7.461666 2.802781 4.380559 9 N 9.344183 12.639831 13.287753 9.062444 10.175876 10 C 7.256654 5.793934 5.982907 4.014411 2.081751 11 C 6.585847 3.959068 5.071962 3.760738 1.345452 12 C 4.073047 2.988924 5.801830 2.416363 1.449383 13 C 4.022411 2.863564 4.882691 1.405014 2.479047 14 C 2.842271 2.978029 5.883042 2.440264 3.839912 15 C 3.722925 3.832237 5.625979 2.926277 5.026780 16 C 1.734530 4.172445 7.185793 2.959168 4.270186 17 C 1.717148 6.250096 9.558299 5.018092 5.937008 18 C 2.539683 6.280587 8.835226 4.121773 5.351785 19 C 8.189206 11.526028 12.383220 8.033195 9.180703 20 C 3.984725 7.574057 9.560234 4.805094 6.063659 21 C 4.697107 8.643136 10.905238 6.122882 7.053153 22 C 6.072069 9.875633 11.720683 7.011829 7.963778 23 C 6.755771 10.156471 11.324562 6.812849 8.006219 24 C 6.293485 9.271627 10.038025 5.661778 7.151326 25 C 4.977498 7.949619 9.082787 4.524173 6.127882 26 C 5.240023 2.369646 3.620210 2.355026 2.963589 27 C 6.417392 3.621397 2.346265 2.649522 3.586772 28 C 7.575366 4.072701 1.343409 4.035244 4.585392 29 C 7.800299 3.615524 2.349150 4.945869 5.056258 30 C 6.866677 2.344419 3.607334 4.794238 4.632928 31 C 5.546916 1.353764 4.062536 3.678430 3.622234 32 H 8.060459 6.868061 6.608909 4.737081 3.123005 33 H 6.736587 3.340919 4.872374 4.247040 2.134493 34 H 4.172158 4.769327 5.748816 0.974185 3.198319 35 H 2.833385 2.248352 6.201322 3.358069 4.124224 36 H 2.453231 7.153036 10.636128 6.081896 6.862641 37 H 4.418210 8.633277 11.409609 6.617692 7.298940 38 H 6.771838 10.729842 12.762310 8.032229 8.812255 39 H 7.120624 9.730686 9.903465 5.851717 7.481987 40 H 4.918029 7.347176 8.086002 3.675542 5.629731 41 H 6.583255 4.511924 2.586328 2.261894 3.715154 42 H 8.832769 4.506222 2.588272 5.988722 6.018584 43 H 7.288757 2.556386 4.508353 5.760336 5.363470 44 H 4.097110 2.295553 6.134614 3.359191 2.079397 45 H 3.530522 3.835711 6.740341 2.707857 2.047267 46 H 4.207400 4.673339 5.547146 2.579954 5.133470 47 H 3.480960 4.402049 6.595017 3.917284 5.940507 48 H 4.618738 3.530180 4.882207 3.304294 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473427 6.435965 0.000000 9 N 9.216406 11.328371 7.629034 0.000000 10 C 1.319505 1.359532 5.760549 10.020676 0.000000 11 C 2.201843 1.320244 5.657551 11.368083 2.088464 12 C 2.434378 3.602291 3.347277 10.005236 3.473905 13 C 3.282046 4.362159 2.970697 10.018704 4.255713 14 C 4.613882 5.856262 2.477868 10.049939 5.710589 15 C 5.707378 6.851363 3.165287 10.352131 6.720547 16 C 4.743016 6.424460 1.301486 8.885932 6.002173 17 C 6.090693 8.070405 2.308050 7.753286 7.407925 18 C 5.294602 7.395849 1.381209 6.860332 6.601801 19 C 8.289437 10.453523 6.488480 1.157837 9.175802 20 C 5.682149 7.908247 2.466498 5.386131 6.914785 21 C 6.598057 8.843890 3.731613 4.830843 7.795101 22 C 7.319661 9.573957 4.876957 3.508104 8.414749 23 C 7.231916 9.452616 5.082731 2.596118 8.233744 24 C 6.405726 8.581840 4.250848 3.508976 7.402436 25 C 5.575049 7.767156 2.869439 4.832544 6.698379 26 C 3.972936 4.258240 4.435561 11.375901 4.570069 27 C 4.316511 4.308019 5.219143 11.591240 4.643499 28 C 5.381810 4.839925 6.567650 12.920571 5.459663 29 C 6.074515 5.303190 7.225239 13.982818 6.140637 30 C 5.835841 5.258892 6.684633 13.812724 6.084571 31 C 4.852360 4.754641 5.348541 12.571414 5.347474 32 H 2.099454 2.151859 6.391952 9.753994 1.080675 33 H 3.230116 2.150396 6.131986 12.297797 3.149647 34 H 3.202227 4.960393 1.985894 8.184146 4.322192 35 H 5.108401 6.104104 3.321249 10.944202 6.143618 36 H 6.966864 8.969677 3.350733 7.705715 8.273178 37 H 6.967419 9.163728 4.068527 5.637038 8.189687 38 H 8.153274 10.391103 5.836386 3.486782 9.220630 39 H 6.658709 8.728037 4.893580 3.488469 7.533918 40 H 5.153524 7.237545 2.520650 5.648571 6.247137 41 H 4.114007 4.384574 4.988240 10.816161 4.448954 42 H 7.011312 6.010288 8.300431 14.993488 6.949072 43 H 6.632544 5.939055 7.431594 14.704127 6.858796 44 H 3.263231 3.972656 4.035483 10.906197 4.128663 45 H 2.518331 4.195766 2.731533 9.136612 3.753641 46 H 5.580339 6.866378 2.969375 9.614862 6.580060 47 H 6.621920 7.852566 3.465358 10.532041 7.697612 48 H 6.029983 6.830432 4.170219 11.310430 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215636 4.762437 4.811308 3.914166 4.678146 18 C 6.677825 4.354931 4.269541 3.670000 4.344971 19 C 10.407879 8.932816 8.938991 8.923505 9.256199 20 C 7.403223 5.333023 5.288323 4.936963 5.476377 21 C 8.391752 6.365248 6.524825 6.143531 6.766204 22 C 9.277787 7.445266 7.594951 7.343105 7.880554 23 C 9.278759 7.635902 7.630115 7.537703 7.919532 24 C 8.396177 6.804047 6.609795 6.600685 6.860328 25 C 7.412556 5.606935 5.352698 5.237722 5.549611 26 C 3.204914 2.506326 1.524001 2.531156 3.007155 27 C 3.587846 3.567802 2.536758 3.624013 3.676453 28 C 4.217582 4.697858 3.806900 4.769331 4.685514 29 C 4.521857 5.053482 4.347885 5.121483 5.139297 30 C 4.218849 4.367509 3.843106 4.414574 4.681710 31 C 3.563527 3.090529 2.553901 3.112149 3.644760 32 H 3.131930 4.459647 5.181409 6.616780 7.566028 33 H 1.081521 2.857831 3.534896 4.811594 5.839041 34 H 4.335958 2.641026 1.931134 2.514723 3.078176 35 H 4.880566 2.763629 2.165413 1.093049 2.160093 36 H 8.138729 5.719273 5.869327 4.950118 5.679201 37 H 8.627264 6.511652 6.807049 6.303960 7.043404 38 H 10.116558 8.304746 8.554911 8.274616 8.861845 39 H 8.650898 7.269055 6.959450 7.081229 7.203123 40 H 6.859345 5.126786 4.640963 4.613301 4.772137 41 H 3.896887 3.818953 2.739078 3.875389 3.820025 42 H 5.345473 6.098427 5.430803 6.173394 6.108630 43 H 4.874328 5.044106 4.688131 5.085062 5.398926 44 H 2.738726 1.091277 2.188682 2.812188 4.235755 45 H 3.312566 1.091479 2.178692 2.764585 4.187956 46 H 5.997293 4.197188 2.769114 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787804 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539750 4.939035 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759900 10.323073 6.779286 27 C 4.887447 7.253960 6.587901 10.602164 7.421274 28 C 6.137513 8.538922 7.937886 11.949956 8.802699 29 C 6.574840 8.974086 8.561760 12.972712 9.575969 30 C 5.854059 8.178064 7.946994 12.753233 9.093314 31 C 4.505955 6.812640 6.585396 11.492648 7.752479 32 H 6.796839 8.031592 7.134224 9.002422 7.239984 33 H 5.689143 7.595945 7.198524 11.306327 8.075355 34 H 2.495765 4.251785 3.235779 7.130278 3.835121 35 H 2.120691 4.258424 4.328405 9.804137 5.703483 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673028 3.405687 39 H 6.185236 5.879295 4.636430 2.673536 3.405708 40 H 3.775725 4.026675 2.685354 4.598118 2.150419 41 H 4.926015 7.182858 6.340644 9.870760 6.988762 42 H 7.640073 10.040856 9.639958 13.998116 10.649516 43 H 6.487422 8.717768 8.630201 13.626602 9.850526 44 H 3.344542 5.071124 4.942030 9.817050 6.063126 45 H 2.570085 3.922068 3.504006 8.052611 4.427762 46 H 2.756713 4.791871 4.175186 8.555633 5.069988 47 H 2.695439 4.495015 4.396464 9.427634 5.581925 48 H 3.437629 5.711870 5.399781 10.230791 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039261 9.088211 9.051439 7.958913 6.743588 27 C 8.741856 9.660656 9.427680 8.221723 7.128748 28 C 10.123730 11.046645 10.796265 9.572109 8.499435 29 C 10.855945 11.877908 11.756398 10.590678 9.437935 30 C 10.305147 11.424349 11.464036 10.394467 9.156290 31 C 8.941870 10.082101 10.177190 9.156395 7.889060 32 H 8.037853 8.492134 8.202414 7.416485 6.900955 33 H 9.087113 10.060647 10.124579 9.229566 8.163907 34 H 5.159276 6.045110 5.876341 4.760279 3.578635 35 H 6.797742 8.069429 8.394877 7.546079 6.169954 36 H 2.925084 4.245389 5.260858 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330688 9.134851 8.768151 7.507095 6.515323 42 H 11.935333 12.947748 12.800231 11.615200 10.482604 43 H 11.012029 12.183269 12.308779 11.288463 10.018308 44 H 7.008959 8.169714 8.489835 7.733254 6.498577 45 H 5.362455 6.454195 6.740746 6.028593 4.845916 46 H 6.426898 7.412568 7.281953 6.126549 4.895072 47 H 6.781609 7.935104 8.076608 7.110914 5.798663 48 H 7.826552 8.927473 8.917200 7.806489 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538762 5.469486 6.254175 7.026247 7.080644 33 H 3.040257 3.527253 3.895279 3.877549 3.430219 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021555 4.969124 5.020734 4.064975 36 H 7.287523 8.327886 9.606345 10.008028 9.165492 37 H 8.326414 9.167692 10.531438 11.147425 10.472942 38 H 10.061829 10.679242 12.065384 12.865164 12.364984 39 H 8.196447 8.277213 9.579729 10.692833 10.636791 40 H 5.934648 6.204081 7.555343 8.545910 8.357372 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914030 4.965435 4.031943 45 H 3.457133 4.471222 5.688210 6.113000 5.416575 46 H 3.348276 3.695845 4.802800 5.519166 5.292188 47 H 4.008167 4.731925 5.658276 5.991892 5.437159 48 H 2.668164 3.178419 3.940010 4.283144 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974545 4.164678 0.000000 34 H 4.434888 4.950615 4.913427 0.000000 35 H 2.795591 7.125434 4.725418 3.519429 0.000000 36 H 7.804263 8.852295 8.521392 5.292207 5.201297 37 H 9.091304 8.502441 9.252808 5.688010 6.804478 38 H 11.009241 9.259726 10.901123 7.068911 8.938569 39 H 9.471146 7.452727 9.514707 5.040324 8.089232 40 H 7.146281 6.508857 7.576493 2.788297 5.628603 41 H 3.371775 5.127278 4.112858 3.184807 4.515876 42 H 3.388295 7.785677 4.639511 6.936893 6.027645 43 H 2.134419 7.874709 3.947424 6.557148 4.532978 44 H 2.797408 5.164551 2.698688 3.628768 2.582694 45 H 4.098317 4.601372 3.800509 2.523082 3.094029 46 H 4.289820 7.314889 6.172594 2.630110 3.062831 47 H 4.443119 8.542950 6.760331 3.901387 2.515375 48 H 3.113500 7.776571 5.645932 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869270 10.176443 7.457820 5.543117 42 H 11.070237 12.230521 13.939303 11.678458 9.571288 43 H 9.653203 11.094001 13.090602 11.585135 9.263804 44 H 5.957504 7.007645 8.972100 8.262038 6.071101 45 H 4.828178 5.471304 7.275486 6.600947 4.537717 46 H 5.804943 6.862508 8.439999 6.354694 4.010013 47 H 5.388620 6.970190 8.868778 7.527589 5.132637 48 H 6.710727 8.106136 9.919338 8.072235 5.681524 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962645 4.503873 0.000000 45 H 4.552243 7.168346 6.065371 1.778310 0.000000 46 H 3.524327 6.482473 6.128967 4.755613 4.375893 47 H 4.897006 6.912709 6.021864 4.917777 4.847731 48 H 3.518098 5.185993 4.624888 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117915027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000013 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3457. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3023 2457. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000038 -0.000003192 -0.000001404 2 9 -0.000001101 -0.000001307 -0.000000324 3 9 0.000001168 0.000003282 0.000001108 4 8 0.000000454 0.000001010 0.000000365 5 7 -0.000002300 0.000000749 0.000000953 6 7 -0.000002412 0.000001931 0.000001807 7 7 -0.000003456 0.000002814 0.000002392 8 7 0.000000783 -0.000001038 -0.000000652 9 7 0.000001310 0.000001149 0.000000193 10 6 -0.000002458 0.000001879 0.000001388 11 6 -0.000002620 0.000001152 0.000001193 12 6 -0.000001314 -0.000000188 0.000000317 13 6 -0.000000121 -0.000000160 0.000000221 14 6 0.000000692 -0.000001073 -0.000000697 15 6 0.000001954 -0.000000978 -0.000001057 16 6 0.000000337 -0.000001684 -0.000000817 17 6 0.000000106 -0.000002970 -0.000001265 18 6 0.000000441 -0.000001599 -0.000001035 19 6 0.000000942 0.000000815 -0.000000159 20 6 0.000000483 -0.000001046 -0.000000610 21 6 0.000000095 -0.000001644 -0.000000678 22 6 0.000000196 -0.000001070 -0.000000532 23 6 0.000001009 0.000000058 -0.000000142 24 6 0.000001356 0.000000777 -0.000000304 25 6 0.000001455 -0.000000011 -0.000000356 26 6 0.000000176 0.000000496 0.000000100 27 6 0.000000568 0.000001661 0.000000620 28 6 0.000000790 0.000002106 0.000000553 29 6 0.000000165 0.000001430 0.000000616 30 6 -0.000000390 0.000000215 0.000000213 31 6 -0.000000399 -0.000000261 -0.000000137 32 1 -0.000003054 0.000003181 0.000002386 33 1 -0.000002714 0.000000975 0.000001305 34 1 0.000000529 0.000000633 0.000000009 35 1 0.000000187 -0.000001955 -0.000000848 36 1 -0.000000049 -0.000003708 -0.000001555 37 1 -0.000000424 -0.000002567 -0.000000997 38 1 -0.000000133 -0.000001540 -0.000000641 39 1 0.000001948 0.000001624 0.000000114 40 1 0.000001631 0.000000583 -0.000000237 41 1 0.000000989 0.000002276 0.000000717 42 1 0.000000293 0.000001773 0.000000688 43 1 -0.000000793 -0.000000391 0.000000078 44 1 -0.000001986 -0.000001045 0.000000263 45 1 -0.000001699 -0.000000654 0.000000191 46 1 0.000002533 -0.000000161 -0.000000835 47 1 0.000002590 -0.000001711 -0.000001543 48 1 0.000002204 -0.000000618 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001386 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 0.000000067 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 8.19D-12 DEPred=-3.20D-11 R=-2.56D-01 Trust test=-2.56D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.76652540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 0.00000 0.00000 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22660 -0.00000 0.00000 0.00001 0.00001 1.22661 D6 -0.89399 0.00000 0.00000 0.00001 0.00001 -0.89398 D7 -2.99175 0.00000 0.00000 0.00001 0.00001 -2.99175 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00001 -0.00001 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07848 D13 0.07125 0.00000 0.00000 0.00001 0.00001 0.07125 D14 -1.57554 0.00000 0.00000 0.00000 0.00000 -1.57554 D15 2.56947 -0.00000 0.00000 0.00000 0.00000 2.56947 D16 0.51649 -0.00000 0.00000 0.00000 0.00000 0.51649 D17 1.48811 0.00000 0.00000 -0.00000 -0.00000 1.48811 D18 -0.65006 -0.00000 0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70304 0.00000 0.00000 -0.00000 -0.00000 -2.70304 D20 -0.00324 0.00000 0.00000 0.00001 0.00001 -0.00323 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00128 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00001 0.00001 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D27 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D28 0.01251 0.00000 0.00000 0.00000 0.00000 0.01251 D29 3.14096 -0.00000 0.00000 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1.32666 -0.00000 0.00000 -0.00001 -0.00001 1.32665 D67 0.28836 -0.00000 0.00000 -0.00001 -0.00001 0.28835 D68 -2.87533 -0.00000 0.00000 -0.00001 -0.00001 -2.87534 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D70 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10455 -0.00000 0.00000 -0.00000 -0.00000 3.10455 D72 -0.02284 -0.00000 0.00000 -0.00000 -0.00000 -0.02284 D73 2.86007 -0.00000 0.00000 -0.00001 -0.00001 2.86006 D74 -0.28286 -0.00000 0.00000 -0.00001 -0.00001 -0.28287 D75 -0.29640 -0.00000 0.00000 -0.00001 -0.00001 -0.29641 D76 2.84387 -0.00000 0.00000 -0.00001 -0.00001 2.84385 D77 3.12865 -0.00000 0.00000 -0.00000 -0.00000 3.12865 D78 -0.03164 -0.00000 0.00000 -0.00000 -0.00000 -0.03164 D79 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D80 3.11128 -0.00000 0.00000 -0.00000 -0.00000 3.11128 D81 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D82 0.00187 0.00000 0.00000 0.00000 0.00000 0.00188 D83 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820 D84 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0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000014 0.000004 NO Predicted change in Energy=-8.962101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.944608 6.662042 2 9 0 -2.015808 10.801277 2.890769 3 9 0 2.345746 9.537575 -0.061190 4 8 0 1.107310 8.410634 4.436699 5 7 0 1.135644 11.166844 5.059073 6 7 0 2.180000 10.896490 5.867478 7 7 0 2.709454 12.546103 4.417486 8 7 0 -0.482220 7.355788 6.490056 9 7 0 3.711452 4.228842 12.043205 10 6 0 3.096586 11.747751 5.447579 11 6 0 1.470240 12.146290 4.199440 12 6 0 -0.086478 10.391519 5.136534 13 6 0 -0.045268 9.172133 4.180293 14 6 0 -1.329633 8.305968 4.364292 15 6 0 -1.301520 7.077261 3.445361 16 6 0 -1.462138 7.859049 5.796981 17 6 0 -2.194851 7.254608 8.033997 18 6 0 -0.875713 7.013211 7.768939 19 6 0 2.937651 4.701835 11.323415 20 6 0 0.107757 6.425900 8.697055 21 6 0 -0.142603 6.375368 10.074517 22 6 0 0.779797 5.807998 10.939366 23 6 0 1.975773 5.288802 10.429597 24 6 0 2.242261 5.341757 9.057270 25 6 0 1.310316 5.908206 8.200322 26 6 0 0.058548 9.665424 2.742076 27 6 0 1.172722 9.356788 1.962739 28 6 0 1.261834 9.847919 0.669269 29 6 0 0.281021 10.645956 0.102856 30 6 0 -0.835392 10.960050 0.871435 31 6 0 -0.924255 10.467947 2.162703 32 1 0 4.075235 11.799001 5.903077 33 1 0 0.787076 12.529980 3.453950 34 1 0 0.981004 7.981520 5.302114 35 1 0 -2.195642 8.925351 4.117009 36 1 0 -2.751475 7.049411 8.936283 37 1 0 -1.056456 6.797165 10.478926 38 1 0 0.584958 5.771967 12.005129 39 1 0 3.171347 4.938428 8.670642 40 1 0 1.505944 5.946919 7.135019 41 1 0 1.964464 8.741308 2.369793 42 1 0 0.393644 11.009102 -0.911518 43 1 0 -1.635853 11.580342 0.485817 44 1 0 -0.933753 11.037846 4.901433 45 1 0 -0.172729 10.050784 6.169872 46 1 0 -0.412632 6.478404 3.654127 47 1 0 -2.188526 6.461723 3.609464 48 1 0 -1.281083 7.383860 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824982 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454555 3.842764 5.507810 2.825747 0.000000 6 N 5.983027 5.145355 6.084672 3.062234 1.348069 7 N 7.641327 5.263401 5.407594 4.435013 2.188806 8 N 2.555611 5.213267 7.461663 2.802781 4.380564 9 N 9.344182 12.639838 13.287746 9.062443 10.175891 10 C 7.256642 5.793934 5.982907 4.014406 2.081751 11 C 6.585835 3.959068 5.071970 3.760737 1.345452 12 C 4.073035 2.988926 5.801833 2.416362 1.449382 13 C 4.022406 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978032 5.883040 2.440264 3.839912 15 C 3.722934 3.832241 5.625975 2.926277 5.026780 16 C 1.734530 4.172447 7.185791 2.959168 4.270185 17 C 1.717148 6.250097 9.558296 5.018089 5.936999 18 C 2.539682 6.280590 8.835221 4.121771 5.351784 19 C 8.189204 11.526035 12.383214 8.033194 9.180716 20 C 3.984725 7.574062 9.560229 4.805092 6.063663 21 C 4.697107 8.643137 10.905228 6.122874 7.053143 22 C 6.072069 9.875634 11.720673 7.011822 7.963774 23 C 6.755770 10.156477 11.324556 6.812847 8.006230 24 C 6.293483 9.271637 10.038024 5.661784 7.151351 25 C 4.977497 7.949628 9.082787 4.524180 6.127905 26 C 5.240021 2.369647 3.620210 2.355026 2.963591 27 C 6.417389 3.621397 2.346265 2.649522 3.586776 28 C 7.575365 4.072701 1.343409 4.035244 4.585398 29 C 7.800298 3.615523 2.349150 4.945869 5.056263 30 C 6.866676 2.344419 3.607334 4.794238 4.632932 31 C 5.546914 1.353765 4.062536 3.678431 3.622237 32 H 8.060446 6.868061 6.608909 4.737075 3.123005 33 H 6.736576 3.340920 4.872387 4.247042 2.134494 34 H 4.172154 4.769329 5.748814 0.974185 3.198323 35 H 2.833385 2.248355 6.201320 3.358069 4.124226 36 H 2.453231 7.153038 10.636125 6.081892 6.862631 37 H 4.418211 8.633272 11.409595 6.617678 7.298917 38 H 6.771838 10.729841 12.762297 8.032219 8.812243 39 H 7.120622 9.730699 9.903468 5.851729 7.482023 40 H 4.918027 7.347189 8.086007 3.675559 5.629768 41 H 6.583252 4.511924 2.586328 2.261893 3.715158 42 H 8.832768 4.506222 2.588272 5.988721 6.018589 43 H 7.288755 2.556385 4.508353 5.760336 5.363474 44 H 4.097095 2.295556 6.134619 3.359190 2.079397 45 H 3.530507 3.835713 6.740344 2.707855 2.047267 46 H 4.207409 4.673341 5.547139 2.579952 5.133468 47 H 3.480973 4.402055 6.595012 3.917283 5.940508 48 H 4.618746 3.530184 4.882204 3.304294 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473431 6.435969 0.000000 9 N 9.216424 11.328390 7.629033 0.000000 10 C 1.319505 1.359532 5.760552 10.020696 0.000000 11 C 2.201843 1.320244 5.657556 11.368099 2.088465 12 C 2.434378 3.602291 3.347282 10.005247 3.473904 13 C 3.282045 4.362158 2.970698 10.018706 4.255710 14 C 4.613882 5.856262 2.477867 10.049936 5.710587 15 C 5.707376 6.851363 3.165280 10.352116 6.720543 16 C 4.743014 6.424458 1.301486 8.885931 6.002171 17 C 6.090684 8.070395 2.308050 7.753285 7.407915 18 C 5.294600 7.395847 1.381209 6.860331 6.601799 19 C 8.289453 10.453539 6.488478 1.157837 9.175819 20 C 5.682154 7.908251 2.466498 5.386131 6.914789 21 C 6.598045 8.843879 3.731612 4.830843 7.795089 22 C 7.319656 9.573952 4.876956 3.508104 8.414744 23 C 7.231929 9.452629 5.082730 2.596118 8.233757 24 C 6.405756 8.581869 4.250848 3.508976 7.402467 25 C 5.575077 7.767182 2.869440 4.832543 6.698406 26 C 3.972936 4.258241 4.435561 11.375902 4.570066 27 C 4.316513 4.308023 5.219141 11.591237 4.643497 28 C 5.381813 4.839931 6.567648 12.920568 5.459663 29 C 6.074518 5.303196 7.225238 13.982816 6.140637 30 C 5.835844 5.258895 6.684634 13.812725 6.084572 31 C 4.852361 4.754642 5.348543 12.571417 5.347473 32 H 2.099454 2.151859 6.391954 9.754015 1.080675 33 H 3.230116 2.150396 6.131991 12.297812 3.149647 34 H 3.202230 4.960396 1.985892 8.184146 4.322193 35 H 5.108402 6.104105 3.321249 10.944201 6.143618 36 H 6.966852 8.969666 3.350734 7.705712 8.273167 37 H 6.967392 9.163701 4.068524 5.637038 8.189659 38 H 8.153260 10.391089 5.836385 3.486783 9.220615 39 H 6.658753 8.728081 4.893581 3.488467 7.533964 40 H 5.153569 7.237587 2.520652 5.648570 6.247180 41 H 4.114009 4.384578 4.988236 10.816156 4.448951 42 H 7.011315 6.010294 8.300430 14.993486 6.949073 43 H 6.632546 5.939058 7.431596 14.704130 6.858796 44 H 3.263232 3.972657 4.035487 10.906208 4.128665 45 H 2.518332 4.195766 2.731539 9.136625 3.753642 46 H 5.580335 6.866375 2.969366 9.614844 6.580053 47 H 6.621918 7.852566 3.465348 10.532021 7.697608 48 H 6.029984 6.830433 4.170213 11.310417 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914167 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215628 4.762430 4.811304 3.914166 4.678149 18 C 6.677823 4.354930 4.269540 3.669998 4.344968 19 C 10.407893 8.932825 8.938992 8.923502 9.256186 20 C 7.403227 5.333027 5.288323 4.936961 5.476370 21 C 8.391743 6.365242 6.524819 6.143528 6.766200 22 C 9.277783 7.445264 7.594946 7.343102 7.880547 23 C 9.278770 7.635910 7.630117 7.537701 7.919520 24 C 8.396202 6.804065 6.609802 6.600683 6.860313 25 C 7.412579 5.606953 5.352706 5.237721 5.549597 26 C 3.204915 2.506327 1.524002 2.531157 3.007155 27 C 3.587851 3.567804 2.536758 3.624012 3.676450 28 C 4.217589 4.697862 3.806900 4.769330 4.685511 29 C 4.521864 5.053485 4.347885 5.121483 5.139295 30 C 4.218853 4.367512 3.843107 4.414575 4.681710 31 C 3.563530 3.090531 2.553902 3.112150 3.644762 32 H 3.131930 4.459646 5.181406 6.616777 7.566022 33 H 1.081521 2.857831 3.534898 4.811596 5.839045 34 H 4.335961 2.641029 1.931134 2.514721 3.078171 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138719 5.719265 5.869323 4.950119 5.679205 37 H 8.627240 6.511635 6.807037 6.303956 7.043404 38 H 10.116546 8.304738 8.554904 8.274612 8.861841 39 H 8.650936 7.269081 6.959462 7.081229 7.203105 40 H 6.859381 5.126814 4.640978 4.613301 4.772118 41 H 3.896892 3.818955 2.739077 3.875387 3.820020 42 H 5.345480 6.098431 5.430804 6.173393 6.108629 43 H 4.874332 5.044109 4.688132 5.085063 5.398927 44 H 2.738727 1.091277 2.188683 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997292 4.197186 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787806 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455081 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758544 2.487136 3.722535 1.400321 26 C 3.861078 6.236527 5.759899 10.323073 6.779286 27 C 4.887445 7.253957 6.587898 10.602161 7.421272 28 C 6.137512 8.538920 7.937883 11.949953 8.802696 29 C 6.574839 8.974084 8.561758 12.972710 9.575968 30 C 5.854059 8.178063 7.946994 12.753234 9.093314 31 C 4.505956 6.812640 6.585396 11.492651 7.752480 32 H 6.796836 8.031582 7.134221 9.002440 7.239987 33 H 5.689143 7.595938 7.198523 11.306340 8.075359 34 H 2.495764 4.251781 3.235775 7.130278 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735484 2.724586 4.588732 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405686 39 H 6.185236 5.879292 4.636430 2.673536 3.405708 40 H 3.775726 4.026672 2.685353 4.598117 2.150420 41 H 4.926013 7.182854 6.340639 9.870755 6.988757 42 H 7.640073 10.040855 9.639956 13.998114 10.649514 43 H 6.487423 8.717768 8.630201 13.626604 9.850527 44 H 3.344539 5.071116 4.942028 9.817060 6.063129 45 H 2.570082 3.922058 3.504005 8.052623 4.427766 46 H 2.756713 4.791874 4.175181 8.555617 5.069979 47 H 2.695438 4.495019 4.396458 9.427616 5.581915 48 H 3.437629 5.711873 5.399778 10.230778 6.521895 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039256 9.088207 9.051440 7.958918 6.743594 27 C 8.741847 9.660649 9.427677 8.221725 7.128751 28 C 10.123722 11.046638 10.796261 9.572110 8.499438 29 C 10.855939 11.877902 11.756397 10.590681 9.437938 30 C 10.305143 11.424346 11.464037 10.394472 9.156296 31 C 8.941867 10.082099 10.177192 9.156402 7.889067 32 H 8.037839 8.492128 8.202428 7.416518 6.900984 33 H 9.087105 10.060644 10.124590 9.229589 8.163928 34 H 5.159268 6.045104 5.876340 4.760285 3.578642 35 H 6.797742 8.069429 8.394877 7.546079 6.169955 36 H 2.925086 4.245389 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330677 9.134841 8.768146 7.507095 6.515324 42 H 11.935327 12.947743 12.800229 11.615202 10.482607 43 H 11.012027 12.183268 12.308781 11.288469 10.018314 44 H 7.008953 8.169712 8.489844 7.733271 6.498593 45 H 5.362448 6.454193 6.740756 6.028613 4.845936 46 H 6.426892 7.412559 7.281938 6.126531 4.895054 47 H 6.781605 7.935096 8.076592 7.110892 5.798641 48 H 7.826548 8.927467 8.917189 7.806476 6.524528 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469484 6.254174 7.026247 7.080643 33 H 3.040263 3.527263 3.895292 3.877560 3.430228 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064975 36 H 7.287521 8.327883 9.606343 10.008027 9.165492 37 H 8.326403 9.167679 10.531426 11.147415 10.472934 38 H 10.061822 10.679232 12.065374 12.865156 12.364979 39 H 8.196457 8.277220 9.579734 10.692840 10.636799 40 H 5.934660 6.204090 7.555350 8.545918 8.357381 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914035 4.965440 4.031948 45 H 3.457134 4.471223 5.688212 6.113003 5.416577 46 H 3.348275 3.695840 4.802795 5.519164 5.292187 47 H 4.008168 4.731923 5.658273 5.991892 5.437161 48 H 2.668166 3.178417 3.940007 4.283144 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434889 4.950615 4.913432 0.000000 35 H 2.795593 7.125433 4.725421 3.519428 0.000000 36 H 7.804263 8.852283 8.521383 5.292203 5.201299 37 H 9.091297 8.502412 9.252787 5.687997 6.804477 38 H 11.009237 9.259709 10.901112 7.068902 8.938568 39 H 9.471156 7.452777 9.514741 5.040336 8.089233 40 H 7.146292 6.508903 7.576526 2.788316 5.628604 41 H 3.371774 5.127274 4.112867 3.184805 4.515874 42 H 3.388295 7.785677 4.639522 6.936892 6.027645 43 H 2.134419 7.874709 3.947430 6.557148 4.532979 44 H 2.797413 5.164553 2.698689 3.628770 2.582696 45 H 4.098319 4.601374 3.800509 2.523085 3.094030 46 H 4.289820 7.314880 6.172596 2.630102 3.062831 47 H 4.443122 8.542944 6.760335 3.901380 2.515376 48 H 3.113502 7.776567 5.645938 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305746 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869255 10.176430 7.457826 5.543126 42 H 11.070236 12.230511 13.939295 11.678463 9.571294 43 H 9.653203 11.093994 13.090598 11.585144 9.263814 44 H 5.957495 7.007628 8.972093 8.262062 6.071126 45 H 4.828168 5.471284 7.275478 6.600975 4.537749 46 H 5.804947 6.862506 8.439992 6.354672 4.009990 47 H 5.388626 6.970194 8.868774 7.527561 5.132608 48 H 6.710731 8.106135 9.919333 8.072219 5.681508 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552243 7.168349 6.065374 1.778310 0.000000 46 H 3.524320 6.482470 6.128967 4.755612 4.375890 47 H 4.897001 6.912709 6.021867 4.917778 4.847729 48 H 3.518095 5.185992 4.624889 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116704608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2611 501. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000040 -0.000003313 -0.000001464 2 9 -0.000000969 -0.000001403 -0.000000261 3 9 0.000001287 0.000003264 0.000001015 4 8 0.000000522 0.000000900 0.000000240 5 7 -0.000002163 0.000000830 0.000001078 6 7 -0.000002162 0.000001331 0.000001122 7 7 -0.000002936 0.000002125 0.000001807 8 7 0.000000566 -0.000000932 -0.000000598 9 7 0.000001172 0.000001275 0.000000103 10 6 -0.000003025 0.000002757 0.000002219 11 6 -0.000002789 0.000001435 0.000001584 12 6 -0.000001604 -0.000000372 0.000000330 13 6 -0.000000095 0.000000135 -0.000000039 14 6 0.000000629 -0.000001175 -0.000000715 15 6 0.000002099 -0.000000862 -0.000000988 16 6 0.000000521 -0.000001695 -0.000000905 17 6 0.000000104 -0.000002916 -0.000001321 18 6 0.000000450 -0.000001756 -0.000000849 19 6 0.000001400 0.000000510 0.000000226 20 6 0.000000645 -0.000001102 -0.000000639 21 6 0.000000081 -0.000001708 -0.000000866 22 6 0.000000146 -0.000001070 -0.000000545 23 6 0.000000825 0.000000173 -0.000000333 24 6 0.000001477 0.000000744 -0.000000199 25 6 0.000001123 0.000000231 -0.000000329 26 6 -0.000000029 0.000000488 0.000000223 27 6 0.000000648 0.000001681 0.000000518 28 6 0.000000624 0.000002115 0.000000817 29 6 0.000000230 0.000001400 0.000000503 30 6 -0.000000352 0.000000209 0.000000211 31 6 -0.000000458 -0.000000215 0.000000117 32 1 -0.000003076 0.000003187 0.000002306 33 1 -0.000002784 0.000000943 0.000001219 34 1 0.000000549 0.000000612 0.000000134 35 1 0.000000152 -0.000001827 -0.000000890 36 1 -0.000000029 -0.000003653 -0.000001621 37 1 -0.000000425 -0.000002646 -0.000001020 38 1 -0.000000101 -0.000001608 -0.000000625 39 1 0.000001965 0.000001676 0.000000159 40 1 0.000001642 0.000000622 -0.000000230 41 1 0.000001008 0.000002274 0.000000676 42 1 0.000000271 0.000001782 0.000000702 43 1 -0.000000761 -0.000000386 0.000000063 44 1 -0.000002025 -0.000000928 0.000000139 45 1 -0.000001594 -0.000000631 0.000000230 46 1 0.000002497 -0.000000175 -0.000000849 47 1 0.000002511 -0.000001736 -0.000001533 48 1 0.000002194 -0.000000590 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000085 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.32D-11 DEPred=-8.96D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.77236324D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.497903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.944549 6.662023 2 9 0 -2.015797 10.801303 2.890792 3 9 0 2.345718 9.537563 -0.061208 4 8 0 1.107297 8.410602 4.436680 5 7 0 1.135680 11.166809 5.059070 6 7 0 2.180034 10.896440 5.867472 7 7 0 2.709507 12.546048 4.417481 8 7 0 -0.482226 7.355801 6.490060 9 7 0 3.711478 4.228934 12.043234 10 6 0 3.096628 11.747695 5.447576 11 6 0 1.470287 12.146253 4.199438 12 6 0 -0.086454 10.391504 5.136536 13 6 0 -0.045271 9.172123 4.180288 14 6 0 -1.329649 8.305977 4.364293 15 6 0 -1.301569 7.077280 3.445349 16 6 0 -1.462149 7.859045 5.796979 17 6 0 -2.194872 7.254552 8.033978 18 6 0 -0.875724 7.013195 7.768934 19 6 0 2.937671 4.701906 11.323437 20 6 0 0.107752 6.425904 8.697055 21 6 0 -0.142647 6.375299 10.074508 22 6 0 0.779761 5.807951 10.939362 23 6 0 1.975784 5.288850 10.429611 24 6 0 2.242311 5.341877 9.057295 25 6 0 1.310358 5.908304 8.200340 26 6 0 0.058541 9.665421 2.742074 27 6 0 1.172706 9.356775 1.962727 28 6 0 1.261816 9.847916 0.669261 29 6 0 0.281011 10.645971 0.102861 30 6 0 -0.835392 10.960075 0.871451 31 6 0 -0.924254 10.467963 2.162715 32 1 0 4.075278 11.798932 5.903073 33 1 0 0.787126 12.529950 3.453947 34 1 0 0.980996 7.981500 5.302103 35 1 0 -2.195649 8.925379 4.117027 36 1 0 -2.751503 7.049334 8.936255 37 1 0 -1.056539 6.797021 10.478906 38 1 0 0.584890 5.771865 12.005118 39 1 0 3.171434 4.938621 8.670679 40 1 0 1.506019 5.947070 7.135046 41 1 0 1.964442 8.741281 2.369770 42 1 0 0.393631 11.009124 -0.911510 43 1 0 -1.635847 11.580383 0.485843 44 1 0 -0.933720 11.037846 4.901443 45 1 0 -0.172702 10.050766 6.169873 46 1 0 -0.412688 6.478405 3.654098 47 1 0 -2.188583 6.461755 3.609457 48 1 0 -1.281139 7.383889 2.397162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825007 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662386 4.225983 4.799451 0.000000 5 N 5.454610 3.842763 5.507802 2.825747 0.000000 6 N 5.983080 5.145355 6.084673 3.062241 1.348069 7 N 7.641383 5.263403 5.407586 4.435015 2.188806 8 N 2.555610 5.213257 7.461666 2.802777 4.380540 9 N 9.344185 12.639814 13.287752 9.062437 10.175824 10 C 7.256696 5.793936 5.982914 4.014416 2.081751 11 C 6.585890 3.959069 5.071957 3.760736 1.345452 12 C 4.073087 2.988923 5.801829 2.416363 1.449383 13 C 4.022428 2.863564 4.882690 1.405014 2.479047 14 C 2.842270 2.978029 5.883042 2.440264 3.839911 15 C 3.722899 3.832232 5.625979 2.926281 5.026781 16 C 1.734531 4.172449 7.185793 2.959169 4.270191 17 C 1.717148 6.250109 9.558302 5.018100 5.937037 18 C 2.539683 6.280589 8.835228 4.121776 5.351786 19 C 8.189208 11.526013 12.383219 8.033188 9.180656 20 C 3.984726 7.574052 9.560235 4.805092 6.063642 21 C 4.697105 8.643146 10.905256 6.122901 7.053177 22 C 6.072068 9.875636 11.720699 7.011843 7.963785 23 C 6.755773 10.156459 11.324562 6.812843 8.006179 24 C 6.293488 9.271600 10.038006 5.661750 7.151243 25 C 4.977502 7.949594 9.082767 4.524142 6.127803 26 C 5.240036 2.369646 3.620210 2.355026 2.963589 27 C 6.417399 3.621397 2.346265 2.649522 3.586771 28 C 7.575373 4.072701 1.343409 4.035244 4.585391 29 C 7.800309 3.615524 2.349150 4.945868 5.056257 30 C 6.866691 2.344419 3.607334 4.794237 4.632927 31 C 5.546932 1.353764 4.062536 3.678430 3.622234 32 H 8.060500 6.868064 6.608920 4.737088 3.123005 33 H 6.736630 3.340920 4.872362 4.247034 2.134493 34 H 4.172168 4.769327 5.748817 0.974185 3.198310 35 H 2.833387 2.248352 6.201325 3.358069 4.124222 36 H 2.453229 7.153052 10.636132 6.081905 6.862679 37 H 4.418207 8.633303 11.409642 6.617728 7.299006 38 H 6.771836 10.729853 12.762336 8.032253 8.812286 39 H 7.120628 9.730647 9.903430 5.851672 7.481868 40 H 4.918036 7.347139 8.085963 3.675479 5.629609 41 H 6.583260 4.511924 2.586328 2.261894 3.715153 42 H 8.832778 4.506222 2.588272 5.988721 6.018582 43 H 7.288773 2.556386 4.508353 5.760336 5.363470 44 H 4.097156 2.295553 6.134613 3.359191 2.079397 45 H 3.530570 3.835710 6.740340 2.707857 2.047266 46 H 4.207376 4.673333 5.547139 2.579957 5.133471 47 H 3.480916 4.402046 6.595018 3.917286 5.940508 48 H 4.618714 3.530171 4.882211 3.304301 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473407 6.435947 0.000000 9 N 9.216344 11.328303 7.629036 0.000000 10 C 1.319505 1.359532 5.760530 10.020604 0.000000 11 C 2.201843 1.320244 5.657534 11.368026 2.088464 12 C 2.434379 3.602291 3.347261 10.005200 3.473905 13 C 3.282049 4.362160 2.970690 10.018692 4.255717 14 C 4.613883 5.856263 2.477871 10.049944 5.710591 15 C 5.707383 6.851365 3.165306 10.352166 6.720553 16 C 4.743020 6.424464 1.301486 8.885934 6.002177 17 C 6.090723 8.070435 2.308049 7.753288 7.407954 18 C 5.294602 7.395849 1.381209 6.860333 6.601801 19 C 8.289380 10.453461 6.488481 1.157837 9.175737 20 C 5.682129 7.908227 2.466498 5.386133 6.914763 21 C 6.598084 8.843918 3.731617 4.830843 7.795129 22 C 7.319669 9.573965 4.876960 3.508104 8.414758 23 C 7.231867 9.452565 5.082732 2.596119 8.233690 24 C 6.405624 8.581738 4.250846 3.508978 7.402326 25 C 5.574954 7.767065 2.869436 4.832545 6.698280 26 C 3.972940 4.258242 4.435557 11.375891 4.570074 27 C 4.316516 4.308020 5.219141 11.591235 4.643506 28 C 5.381814 4.839926 6.567649 12.920567 5.459669 29 C 6.074518 5.303191 7.225238 13.982810 6.140641 30 C 5.835843 5.258892 6.684630 13.812712 6.084575 31 C 4.852362 4.754642 5.348537 12.571402 5.347478 32 H 2.099455 2.151859 6.391934 9.753912 1.080675 33 H 3.230116 2.150396 6.131970 12.297745 3.149647 34 H 3.202220 4.960384 1.985891 8.184139 4.322186 35 H 5.108399 6.104103 3.321247 10.944200 6.143617 36 H 6.966902 8.969717 3.350733 7.705719 8.273217 37 H 6.967494 9.163803 4.068533 5.637037 8.189765 38 H 8.153309 10.391140 5.836390 3.486781 9.220669 39 H 6.658562 8.727888 4.893577 3.488471 7.533756 40 H 5.153377 7.237406 2.520644 5.648571 6.246986 41 H 4.114014 4.384575 4.988239 10.816159 4.448962 42 H 7.011315 6.010288 8.300430 14.993481 6.949076 43 H 6.632545 5.939056 7.431592 14.704114 6.858798 44 H 3.263230 3.972656 4.035468 10.906160 4.128662 45 H 2.518329 4.195765 2.731512 9.136572 3.753639 46 H 5.580347 6.866378 2.969401 9.614908 6.580067 47 H 6.621924 7.852567 3.465378 10.532084 7.697617 48 H 6.029991 6.830435 4.170236 11.310467 6.892944 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434287 2.956699 2.519009 1.506616 2.483365 17 C 7.215666 4.762464 4.811319 3.914166 4.678133 18 C 6.677826 4.354932 4.269543 3.670002 4.344979 19 C 10.407828 8.932783 8.938980 8.923510 9.256232 20 C 7.403206 5.333010 5.288319 4.936965 5.476394 21 C 8.391777 6.365267 6.524839 6.143537 6.766212 22 C 9.277795 7.445272 7.594960 7.343111 7.880569 23 C 9.278716 7.635873 7.630106 7.537707 7.919561 24 C 8.396091 6.803987 6.609766 6.600686 6.860368 25 C 7.412476 5.606876 5.352668 5.237721 5.549649 26 C 3.204912 2.506325 1.524001 2.531156 3.007153 27 C 3.587843 3.567802 2.536758 3.624013 3.676452 28 C 4.217578 4.697857 3.806899 4.769332 4.685513 29 C 4.521854 5.053481 4.347885 5.121484 5.139294 30 C 4.218847 4.367508 3.843106 4.414575 4.681706 31 C 3.563527 3.090528 2.553901 3.112149 3.644756 32 H 3.131930 4.459647 5.181413 6.616783 7.566035 33 H 1.081521 2.857831 3.534892 4.811592 5.839035 34 H 4.335948 2.641019 1.931133 2.514727 3.078189 35 H 4.880564 2.763625 2.165412 1.093049 2.160093 36 H 8.138768 5.719305 5.869340 4.950117 5.679185 37 H 8.627332 6.511704 6.807081 6.303969 7.043401 38 H 10.116590 8.304769 8.554929 8.274623 8.861855 39 H 8.650772 7.268971 6.959407 7.081228 7.203172 40 H 6.859223 5.126695 4.640911 4.613298 4.772188 41 H 3.896884 3.818953 2.739077 3.875389 3.820026 42 H 5.345469 6.098426 5.430803 6.173395 6.108627 43 H 4.874327 5.044105 4.688131 5.085063 5.398922 44 H 2.738727 1.091277 2.188682 2.812188 4.235754 45 H 3.312566 1.091479 2.178692 2.764585 4.187957 46 H 5.997291 4.197189 2.769113 2.164536 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715914 3.024645 2.501996 3.721348 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315582 5.195904 4.264232 1.438282 2.790015 24 C 5.539749 4.939039 3.765013 2.455298 2.420998 25 C 4.155518 3.758550 2.487137 3.722537 1.400320 26 C 3.861079 6.236538 5.759902 10.323064 6.779284 27 C 4.887447 7.253965 6.587903 10.602160 7.421274 28 C 6.137514 8.538927 7.937888 11.949952 8.802699 29 C 6.574841 8.974092 8.561762 12.972705 9.575968 30 C 5.854061 8.178073 7.946997 12.753223 9.093311 31 C 4.505958 6.812650 6.585398 11.492637 7.752476 32 H 6.796843 8.031621 7.134223 9.002348 7.239961 33 H 5.689147 7.595974 7.198525 11.306280 8.075340 34 H 2.495768 4.251792 3.235782 7.130272 3.835119 35 H 2.120691 4.258424 4.328404 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601194 2.936192 37 H 4.817972 2.735472 2.724586 4.588732 2.160623 38 H 6.862046 5.069062 4.649682 2.673029 3.405687 39 H 6.185234 5.879300 4.636431 2.673537 3.405709 40 H 3.775724 4.026684 2.685356 4.598118 2.150420 41 H 4.926015 7.182862 6.340646 9.870758 6.988763 42 H 7.640075 10.040863 9.639960 13.998110 10.649515 43 H 6.487426 8.717779 8.630203 13.626590 9.850523 44 H 3.344548 5.071153 4.942032 9.817016 6.063114 45 H 2.570090 3.922100 3.504008 8.052574 4.427745 46 H 2.756714 4.791861 4.175198 8.555677 5.070013 47 H 2.695436 4.494992 4.396469 9.427674 5.581944 48 H 3.437629 5.711859 5.399788 10.230825 6.521918 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416984 2.791747 2.407523 1.386993 0.000000 26 C 8.039276 9.088221 9.051432 7.958888 6.743562 27 C 8.741872 9.660669 9.427676 8.221700 7.128724 28 C 10.123746 11.046659 10.796261 9.572088 8.499414 29 C 10.855960 11.877919 11.756393 10.590656 9.437913 30 C 10.305160 11.424357 11.464028 10.394443 9.156268 31 C 8.941883 10.082108 10.177180 9.156371 7.889036 32 H 8.037883 8.492144 8.202353 7.416364 6.900850 33 H 9.087135 10.060654 10.124541 9.229489 8.163836 34 H 5.159293 6.045123 5.876335 4.760252 3.578603 35 H 6.797743 8.069429 8.394875 7.546074 6.169949 36 H 2.925077 4.245385 5.260862 5.279038 4.282784 37 H 1.084706 2.135949 3.387034 3.875673 3.403510 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330707 9.134867 8.768149 7.507073 6.515299 42 H 11.935348 12.947760 12.800226 11.615179 10.482584 43 H 11.012041 12.183275 12.308769 11.288439 10.018287 44 H 7.008976 8.169717 8.489807 7.733198 6.498523 45 H 5.362475 6.454200 6.740713 6.028527 4.845849 46 H 6.426914 7.412592 7.281993 6.126602 4.895122 47 H 6.781609 7.935114 8.076643 7.110970 5.798715 48 H 7.826561 8.927490 8.917229 7.806529 6.524575 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538769 5.469495 6.254184 7.026254 7.080648 33 H 3.040251 3.527244 3.895268 3.877539 3.430213 34 H 3.200040 3.616568 5.002558 5.884004 5.639313 35 H 2.742176 4.021557 4.969127 5.020737 4.064978 36 H 7.287533 8.327892 9.606351 10.008036 9.165503 37 H 8.326445 9.167724 10.531470 11.147455 10.472970 38 H 10.061849 10.679266 12.065408 12.865184 12.365001 39 H 8.196407 8.277174 9.579692 10.692797 10.636753 40 H 5.934603 6.204036 7.555302 8.545872 8.357334 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987365 4.914029 4.965433 4.031942 45 H 3.457133 4.471221 5.688209 6.112999 5.416574 46 H 3.348270 3.695839 4.802792 5.519158 5.292180 47 H 4.008166 4.731926 5.658276 5.991892 5.437158 48 H 2.668163 3.178422 3.940011 4.283142 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974541 4.164678 0.000000 34 H 4.434888 4.950610 4.913417 0.000000 35 H 2.795594 7.125433 4.725416 3.519430 0.000000 36 H 7.804275 8.852335 8.521429 5.292216 5.201296 37 H 9.091333 8.502524 9.252871 5.688043 6.804483 38 H 11.009257 9.259768 10.901153 7.068932 8.938570 39 H 9.471107 7.452547 9.514594 5.040281 8.089226 40 H 7.146241 6.508697 7.576384 2.788231 5.628597 41 H 3.371775 5.127289 4.112849 3.184808 4.515878 42 H 3.388295 7.785683 4.639501 6.936894 6.027649 43 H 2.134419 7.874712 3.947419 6.557148 4.532981 44 H 2.797407 5.164550 2.698690 3.628763 2.582691 45 H 4.098316 4.601370 3.800510 2.523075 3.094024 46 H 4.289813 7.314899 6.172586 2.630127 3.062831 47 H 4.443118 8.542956 6.760327 3.901398 2.515377 48 H 3.113494 7.776582 5.645924 3.730024 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305718 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293395 4.959747 4.301510 0.000000 40 H 4.752455 4.297734 4.959514 2.479667 0.000000 41 H 8.259634 8.869304 10.176469 7.457781 5.543069 42 H 11.070244 12.230551 13.939324 11.678423 9.571252 43 H 9.653215 11.094028 13.090617 11.585098 9.263770 44 H 5.957539 7.007694 8.972119 8.261960 6.071021 45 H 4.828217 5.471361 7.275509 6.600856 4.537618 46 H 5.804929 6.862511 8.440017 6.354758 4.010081 47 H 5.388590 6.970169 8.868778 7.527662 5.132714 48 H 6.710711 8.106136 9.919350 8.072284 5.681570 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962644 4.503871 0.000000 45 H 4.552243 7.168345 6.065370 1.778311 0.000000 46 H 3.524323 6.482465 6.128959 4.755612 4.375897 47 H 4.897007 6.912709 6.021863 4.917776 4.847732 48 H 3.518105 5.185991 4.624881 4.443369 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119693536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000011 -0.000025 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000003202 -0.000001333 2 9 -0.000001104 -0.000001305 -0.000000340 3 9 0.000001170 0.000003274 0.000001109 4 8 0.000000428 0.000000930 0.000000503 5 7 -0.000002504 0.000000678 0.000001062 6 7 -0.000002466 0.000002171 0.000001970 7 7 -0.000003419 0.000002983 0.000002690 8 7 0.000000953 -0.000001067 -0.000000842 9 7 0.000001313 0.000001146 0.000000168 10 6 -0.000002321 0.000001651 0.000001017 11 6 -0.000002619 0.000000982 0.000001094 12 6 -0.000001021 -0.000000154 0.000000259 13 6 -0.000000244 -0.000000178 0.000000326 14 6 0.000000769 -0.000001017 -0.000000711 15 6 0.000001930 -0.000000957 -0.000001012 16 6 0.000000256 -0.000001738 -0.000000671 17 6 -0.000000155 -0.000002933 -0.000001152 18 6 0.000000427 -0.000001476 -0.000001337 19 6 0.000000776 0.000000911 -0.000000290 20 6 0.000000452 -0.000001068 -0.000000432 21 6 0.000000040 -0.000001589 -0.000000602 22 6 0.000000305 -0.000001117 -0.000000540 23 6 0.000001094 0.000000001 0.000000003 24 6 0.000001329 0.000000782 -0.000000290 25 6 0.000001632 -0.000000126 -0.000000455 26 6 0.000000192 0.000000547 0.000000008 27 6 0.000000559 0.000001639 0.000000664 28 6 0.000000811 0.000002121 0.000000471 29 6 0.000000106 0.000001460 0.000000643 30 6 -0.000000385 0.000000186 0.000000261 31 6 -0.000000387 -0.000000285 -0.000000203 32 1 -0.000003078 0.000003174 0.000002409 33 1 -0.000002755 0.000001058 0.000001248 34 1 0.000000518 0.000000690 -0.000000087 35 1 0.000000202 -0.000002024 -0.000000879 36 1 -0.000000015 -0.000003754 -0.000001540 37 1 -0.000000418 -0.000002547 -0.000001017 38 1 -0.000000137 -0.000001535 -0.000000650 39 1 0.000001939 0.000001626 0.000000121 40 1 0.000001594 0.000000599 -0.000000249 41 1 0.000000990 0.000002275 0.000000737 42 1 0.000000314 0.000001768 0.000000679 43 1 -0.000000802 -0.000000395 0.000000097 44 1 -0.000001998 -0.000001047 0.000000252 45 1 -0.000001771 -0.000000655 0.000000211 46 1 0.000002558 -0.000000169 -0.000000838 47 1 0.000002611 -0.000001699 -0.000001543 48 1 0.000002232 -0.000000617 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003754 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000108 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 1.68D-11 DEPred=-6.50D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.82635926D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495674D-03 Quartic linear search produced a step of -0.65103. Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 -0.00000 0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 -0.00000 0.00000 1.94486 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 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2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 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0.00000 0.00187 D83 0.00820 0.00000 0.00000 -0.00000 0.00000 0.00820 D84 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 -0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 0.00000 0.00000 -0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 -0.00000 0.00000 -3.13111 D93 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D96 3.14040 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 0.00000 0.00000 3.13802 D100 0.00411 0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.811941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944602 6.662040 2 9 0 -2.015805 10.801287 2.890776 3 9 0 2.345732 9.537565 -0.061199 4 8 0 1.107308 8.410630 4.436695 5 7 0 1.135653 11.166837 5.059072 6 7 0 2.180008 10.896480 5.867479 7 7 0 2.709473 12.546084 4.417481 8 7 0 -0.482221 7.355792 6.490058 9 7 0 3.711458 4.228863 12.043212 10 6 0 3.096599 11.747735 5.447577 11 6 0 1.470256 12.146279 4.199436 12 6 0 -0.086472 10.391519 5.136534 13 6 0 -0.045269 9.172134 4.180292 14 6 0 -1.329636 8.305971 4.364293 15 6 0 -1.301527 7.077265 3.445362 16 6 0 -1.462140 7.859052 5.796982 17 6 0 -2.194856 7.254599 8.033994 18 6 0 -0.875716 7.013209 7.768939 19 6 0 2.937655 4.701850 11.323421 20 6 0 0.107755 6.425900 8.697056 21 6 0 -0.142620 6.375338 10.074514 22 6 0 0.779781 5.807972 10.939364 23 6 0 1.975775 5.288812 10.429601 24 6 0 2.242278 5.341797 9.057278 25 6 0 1.310330 5.908241 8.200328 26 6 0 0.058545 9.665425 2.742075 27 6 0 1.172715 9.356783 1.962734 28 6 0 1.261825 9.847914 0.669264 29 6 0 0.281014 10.645957 0.102855 30 6 0 -0.835394 10.960056 0.871439 31 6 0 -0.924256 10.467953 2.162706 32 1 0 4.075247 11.798981 5.903076 33 1 0 0.787094 12.529970 3.453944 34 1 0 0.981001 7.981516 5.302111 35 1 0 -2.195644 8.925357 4.117012 36 1 0 -2.751482 7.049399 8.936278 37 1 0 -1.056488 6.797107 10.478919 38 1 0 0.584929 5.771918 12.005124 39 1 0 3.171378 4.938496 8.670654 40 1 0 1.505972 5.946976 7.135029 41 1 0 1.964455 8.741299 2.369784 42 1 0 0.393635 11.009103 -0.911519 43 1 0 -1.635854 11.580353 0.485823 44 1 0 -0.933744 11.037850 4.901434 45 1 0 -0.172724 10.050783 6.169871 46 1 0 -0.412639 6.478406 3.654127 47 1 0 -2.188534 6.461729 3.609466 48 1 0 -1.281089 7.383864 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454565 3.842763 5.507813 2.825745 0.000000 6 N 5.983035 5.145354 6.084680 3.062233 1.348069 7 N 7.641337 5.263402 5.407594 4.435007 2.188806 8 N 2.555611 5.213266 7.461664 2.802781 4.380560 9 N 9.344183 12.639833 13.287750 9.062443 10.175877 10 C 7.256650 5.793934 5.982915 4.014403 2.081751 11 C 6.585846 3.959068 5.071968 3.760731 1.345452 12 C 4.073045 2.988923 5.801835 2.416362 1.449382 13 C 4.022410 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978033 5.883038 2.440264 3.839912 15 C 3.722928 3.832245 5.625971 2.926276 5.026779 16 C 1.734530 4.172448 7.185790 2.959169 4.270186 17 C 1.717148 6.250100 9.558296 5.018092 5.937007 18 C 2.539683 6.280590 8.835223 4.121773 5.351786 19 C 8.189206 11.526031 12.383218 8.033194 9.180704 20 C 3.984725 7.574061 9.560232 4.805094 6.063661 21 C 4.697106 8.643144 10.905240 6.122886 7.053163 22 C 6.072068 9.875640 11.720685 7.011833 7.963787 23 C 6.755771 10.156474 11.324560 6.812848 8.006220 24 C 6.293485 9.271626 10.038018 5.661774 7.151319 25 C 4.977499 7.949618 9.082780 4.524169 6.127874 26 C 5.240023 2.369646 3.620210 2.355027 2.963592 27 C 6.417390 3.621397 2.346265 2.649522 3.586779 28 C 7.575365 4.072701 1.343409 4.035245 4.585400 29 C 7.800298 3.615524 2.349150 4.945869 5.056265 30 C 6.866677 2.344419 3.607334 4.794238 4.632932 31 C 5.546917 1.353764 4.062536 3.678431 3.622237 32 H 8.060454 6.868061 6.608919 4.737073 3.123005 33 H 6.736588 3.340920 4.872378 4.247034 2.134494 34 H 4.172156 4.769328 5.748815 0.974185 3.198321 35 H 2.833386 2.248357 6.201318 3.358069 4.124228 36 H 2.453230 7.153040 10.636126 6.081896 6.862641 37 H 4.418209 8.633288 11.409615 6.617699 7.298957 38 H 6.771837 10.729851 12.762315 8.032234 8.812269 39 H 7.120625 9.730682 9.903454 5.851710 7.481974 40 H 4.918031 7.347171 8.085990 3.675531 5.629714 41 H 6.583252 4.511924 2.586328 2.261894 3.715161 42 H 8.832768 4.506222 2.588272 5.988722 6.018591 43 H 7.288757 2.556385 4.508353 5.760336 5.363474 44 H 4.097108 2.295553 6.134619 3.359190 2.079397 45 H 3.530518 3.835710 6.740345 2.707855 2.047267 46 H 4.207403 4.673345 5.547137 2.579951 5.133466 47 H 3.480964 4.402058 6.595007 3.917282 5.940507 48 H 4.618741 3.530189 4.882197 3.304292 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473426 6.435963 0.000000 9 N 9.216406 11.328368 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020673 0.000000 11 C 2.201843 1.320244 5.657551 11.368082 2.088464 12 C 2.434378 3.602291 3.347280 10.005239 3.473904 13 C 3.282046 4.362156 2.970698 10.018705 4.255710 14 C 4.613881 5.856261 2.477868 10.049937 5.710586 15 C 5.707375 6.851359 3.165282 10.352123 6.720541 16 C 4.743014 6.424457 1.301486 8.885932 6.002170 17 C 6.090691 8.070404 2.308050 7.753286 7.407922 18 C 5.294600 7.395848 1.381209 6.860332 6.601799 19 C 8.289437 10.453520 6.488479 1.157837 9.175800 20 C 5.682149 7.908246 2.466498 5.386131 6.914783 21 C 6.598066 8.843900 3.731615 4.830843 7.795110 22 C 7.319669 9.573966 4.876958 3.508105 8.414758 23 C 7.231916 9.452614 5.082731 2.596118 8.233741 24 C 6.405716 8.581827 4.250846 3.508976 7.402422 25 C 5.575038 7.767142 2.869437 4.832544 6.698364 26 C 3.972939 4.258239 4.435562 11.375901 4.570069 27 C 4.316519 4.308021 5.219142 11.591239 4.643502 28 C 5.381819 4.839931 6.567649 12.920570 5.459669 29 C 6.074522 5.303196 7.225239 13.982817 6.140642 30 C 5.835847 5.258896 6.684634 13.812724 6.084575 31 C 4.852363 4.754642 5.348543 12.571415 5.347475 32 H 2.099454 2.151859 6.391948 9.753989 1.080675 33 H 3.230116 2.150396 6.131988 12.297797 3.149647 34 H 3.202229 4.960390 1.985893 8.184146 4.322189 35 H 5.108403 6.104107 3.321249 10.944202 6.143619 36 H 6.966861 8.969677 3.350734 7.705716 8.273176 37 H 6.967435 9.163746 4.068529 5.637038 8.189704 38 H 8.153287 10.391119 5.836388 3.486783 9.220645 39 H 6.658692 8.728015 4.893578 3.488468 7.533894 40 H 5.153503 7.237521 2.520647 5.648570 6.247111 41 H 4.114016 4.384576 4.988237 10.816159 4.448957 42 H 7.011321 6.010296 8.300430 14.993488 6.949079 43 H 6.632548 5.939060 7.431596 14.704128 6.858799 44 H 3.263231 3.972658 4.035486 10.906200 4.128665 45 H 2.518330 4.195767 2.731535 9.136616 3.753641 46 H 5.580334 6.866369 2.969369 9.614851 6.580050 47 H 6.621917 7.852563 3.465351 10.532030 7.697606 48 H 6.029983 6.830429 4.170215 11.310423 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826347 3.914167 2.550839 1.534582 0.000000 16 C 5.434282 2.956695 2.519007 1.506616 2.483365 17 C 7.215637 4.762439 4.811308 3.914166 4.678144 18 C 6.677825 4.354933 4.269542 3.669999 4.344967 19 C 10.407879 8.932819 8.938991 8.923504 9.256191 20 C 7.403224 5.333027 5.288324 4.936962 5.476371 21 C 8.391762 6.365258 6.524830 6.143531 6.766197 22 C 9.277797 7.445276 7.594955 7.343105 7.880546 23 C 9.278759 7.635905 7.630116 7.537702 7.919524 24 C 8.396167 6.804043 6.609792 6.600682 6.860321 25 C 7.412546 5.606931 5.352694 5.237719 5.549605 26 C 3.204913 2.506327 1.524001 2.531156 3.007155 27 C 3.587848 3.567806 2.536758 3.624010 3.676447 28 C 4.217587 4.697862 3.806900 4.769329 4.685508 29 C 4.521862 5.053485 4.347885 5.121482 5.139295 30 C 4.218852 4.367511 3.843107 4.414575 4.681712 31 C 3.563529 3.090530 2.553902 3.112151 3.644764 32 H 3.131930 4.459646 5.181406 6.616776 7.566020 33 H 1.081521 2.857832 3.534894 4.811595 5.839041 34 H 4.335956 2.641028 1.931134 2.514720 3.078169 35 H 4.880570 2.763632 2.165413 1.093049 2.160093 36 H 8.138731 5.719275 5.869327 4.950118 5.679200 37 H 8.627282 6.511667 6.807057 6.303962 7.043398 38 H 10.116573 8.304759 8.554917 8.274617 8.861838 39 H 8.650881 7.269047 6.959444 7.081226 7.203117 40 H 6.859325 5.126775 4.640955 4.613297 4.772132 41 H 3.896889 3.818957 2.739077 3.875385 3.820015 42 H 5.345479 6.098431 5.430804 6.173393 6.108628 43 H 4.874332 5.044107 4.688132 5.085064 5.398930 44 H 2.738729 1.091277 2.188683 2.812190 4.235758 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997287 4.197186 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787803 4.239954 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759901 10.323073 6.779287 27 C 4.887445 7.253958 6.587900 10.602164 7.421274 28 C 6.137511 8.538921 7.937885 11.949956 8.802698 29 C 6.574839 8.974085 8.561760 12.972712 9.575969 30 C 5.854059 8.178065 7.946996 12.753234 9.093315 31 C 4.505956 6.812642 6.585397 11.492649 7.752481 32 H 6.796834 8.031588 7.134220 9.002417 7.239980 33 H 5.689144 7.595948 7.198526 11.306328 8.075357 34 H 2.495763 4.251783 3.235778 7.130279 3.835121 35 H 2.120692 4.258425 4.328405 9.804137 5.703484 36 H 3.489000 1.079841 2.209636 6.601190 2.936190 37 H 4.817968 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649682 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673537 3.405709 40 H 3.775724 4.026678 2.685354 4.598117 2.150420 41 H 4.926012 7.182856 6.340642 9.870758 6.988760 42 H 7.640072 10.040856 9.639957 13.998115 10.649516 43 H 6.487424 8.717770 8.630202 13.626603 9.850528 44 H 3.344542 5.071126 4.942033 9.817053 6.063130 45 H 2.570083 3.922068 3.504008 8.052615 4.427765 46 H 2.756712 4.791869 4.175180 8.555623 5.069980 47 H 2.695438 4.495012 4.396457 9.427624 5.581917 48 H 3.437629 5.711869 5.399777 10.230783 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088216 9.051440 7.958909 6.743584 27 C 8.741859 9.660659 9.427679 8.221717 7.128742 28 C 10.123733 11.046648 10.796264 9.572103 8.499429 29 C 10.855949 11.877912 11.756398 10.590673 9.437930 30 C 10.305153 11.424354 11.464037 10.394463 9.156287 31 C 8.941876 10.082107 10.177191 9.156393 7.889057 32 H 8.037860 8.492142 8.202409 7.416467 6.900938 33 H 9.087124 10.060657 10.124581 9.229558 8.163899 34 H 5.159280 6.045114 5.876341 4.760275 3.578630 35 H 6.797745 8.069432 8.394878 7.546077 6.169953 36 H 2.925081 4.245387 5.260859 5.279032 4.282778 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330690 9.134853 8.768149 7.507088 6.515315 42 H 11.935337 12.947752 12.800230 11.615195 10.482599 43 H 11.012035 12.183275 12.308780 11.288460 10.018305 44 H 7.008969 8.169723 8.489839 7.733251 6.498574 45 H 5.362466 6.454205 6.740750 6.028590 4.845912 46 H 6.426889 7.412558 7.281943 6.126541 4.895064 47 H 6.781598 7.935092 8.076598 7.110907 5.798656 48 H 7.826546 8.927467 8.917193 7.806483 6.524534 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469490 6.254182 7.026253 7.080648 33 H 3.040257 3.527255 3.895283 3.877553 3.430223 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021552 4.969121 5.020732 4.064975 36 H 7.287523 8.327885 9.606344 10.008028 9.165493 37 H 8.326422 9.167699 10.531445 11.147433 10.472951 38 H 10.061836 10.679248 12.065390 12.865171 12.364992 39 H 8.196440 8.277204 9.579719 10.692825 10.636784 40 H 5.934640 6.204069 7.555332 8.545900 8.357364 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914035 4.965439 4.031946 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348275 3.695838 4.802794 5.519164 5.292189 47 H 4.008167 4.731919 5.658270 5.991891 5.437162 48 H 2.668164 3.178412 3.940003 4.283142 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974547 4.164679 0.000000 34 H 4.434888 4.950611 4.913426 0.000000 35 H 2.795593 7.125435 4.725423 3.519427 0.000000 36 H 7.804265 8.852292 8.521395 5.292206 5.201298 37 H 9.091314 8.502458 9.252827 5.688017 6.804483 38 H 11.009249 9.259740 10.901139 7.068916 8.938572 39 H 9.471140 7.452699 9.514692 5.040318 8.089230 40 H 7.146274 6.508828 7.576476 2.788285 5.628600 41 H 3.371775 5.127281 4.112859 3.184806 4.515872 42 H 3.388295 7.785684 4.639516 6.936893 6.027643 43 H 2.134419 7.874713 3.947428 6.557148 4.532979 44 H 2.797411 5.164553 2.698692 3.628770 2.582700 45 H 4.098317 4.601373 3.800511 2.523084 3.094030 46 H 4.289822 7.314877 6.172590 2.630100 3.062831 47 H 4.443123 8.542942 6.760333 3.901378 2.515376 48 H 3.113504 7.776565 5.645933 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293388 4.959748 4.301511 0.000000 40 H 4.752446 4.297734 4.959515 2.479668 0.000000 41 H 8.259626 8.869275 10.176447 7.457810 5.543104 42 H 11.070236 12.230530 13.939310 11.678449 9.571278 43 H 9.653205 11.094011 13.090610 11.585128 9.263797 44 H 5.957506 7.007660 8.972113 8.262031 6.071091 45 H 4.828179 5.471320 7.275500 6.600940 4.537706 46 H 5.804941 6.862499 8.439989 6.354687 4.010008 47 H 5.388617 6.970179 8.868766 7.527584 5.132634 48 H 6.710726 8.106132 9.919331 8.072228 5.681518 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962650 4.503875 0.000000 45 H 4.552246 7.168349 6.065372 1.778310 0.000000 46 H 3.524316 6.482471 6.128970 4.755613 4.375890 47 H 4.896996 6.912707 6.021870 4.917780 4.847729 48 H 3.518087 5.185991 4.624893 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117701719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000017 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000027 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3464 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000025 -0.000003368 -0.000001496 2 9 -0.000001050 -0.000001387 -0.000000270 3 9 0.000001236 0.000003290 0.000001055 4 8 0.000000439 0.000000833 0.000000311 5 7 -0.000002197 0.000000725 0.000001114 6 7 -0.000002244 0.000001455 0.000001193 7 7 -0.000003116 0.000002432 0.000002135 8 7 0.000000622 -0.000000884 -0.000000681 9 7 0.000001198 0.000001222 0.000000127 10 6 -0.000002838 0.000002480 0.000001922 11 6 -0.000002761 0.000001355 0.000001441 12 6 -0.000001468 -0.000000277 0.000000356 13 6 -0.000000088 0.000000082 0.000000024 14 6 0.000000658 -0.000001191 -0.000000722 15 6 0.000002018 -0.000000909 -0.000001013 16 6 0.000000456 -0.000001748 -0.000000845 17 6 0.000000031 -0.000002845 -0.000001244 18 6 0.000000454 -0.000001710 -0.000001023 19 6 0.000001138 0.000000714 -0.000000023 20 6 0.000000617 -0.000001083 -0.000000553 21 6 0.000000063 -0.000001702 -0.000000751 22 6 0.000000358 -0.000001068 -0.000000584 23 6 0.000000919 0.000000099 -0.000000209 24 6 0.000001373 0.000000674 -0.000000086 25 6 0.000001314 0.000000136 -0.000000369 26 6 0.000000020 0.000000466 0.000000147 27 6 0.000000612 0.000001683 0.000000561 28 6 0.000000710 0.000002104 0.000000734 29 6 0.000000184 0.000001422 0.000000536 30 6 -0.000000352 0.000000205 0.000000226 31 6 -0.000000378 -0.000000244 0.000000030 32 1 -0.000003074 0.000003190 0.000002329 33 1 -0.000002785 0.000000977 0.000001236 34 1 0.000000618 0.000000677 0.000000088 35 1 0.000000194 -0.000001806 -0.000000848 36 1 -0.000000008 -0.000003677 -0.000001580 37 1 -0.000000415 -0.000002561 -0.000001024 38 1 -0.000000085 -0.000001535 -0.000000642 39 1 0.000001911 0.000001615 0.000000137 40 1 0.000001586 0.000000566 -0.000000256 41 1 0.000001009 0.000002281 0.000000700 42 1 0.000000288 0.000001781 0.000000702 43 1 -0.000000773 -0.000000387 0.000000072 44 1 -0.000002001 -0.000000966 0.000000167 45 1 -0.000001634 -0.000000627 0.000000226 46 1 0.000002482 -0.000000158 -0.000000866 47 1 0.000002532 -0.000001728 -0.000001538 48 1 0.000002201 -0.000000604 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000055 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= -7.73D-12 DEPred=-2.81D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.75531739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495702D-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 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 -0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 -0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00000 0.00000 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22661 -0.00000 0.00000 -0.00001 -0.00001 1.22660 D6 -0.89398 0.00000 0.00000 -0.00001 -0.00001 -0.89399 D7 -2.99175 -0.00000 0.00000 -0.00001 -0.00001 -2.99176 D8 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 -0.00000 0.00000 0.00000 0.00000 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-0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000023 0.000004 NO Predicted change in Energy=-2.038939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.944558 6.662022 2 9 0 -2.015800 10.801293 2.890787 3 9 0 2.345733 9.537581 -0.061199 4 8 0 1.107304 8.410609 4.436684 5 7 0 1.135662 11.166818 5.059077 6 7 0 2.180027 10.896446 5.867465 7 7 0 2.709470 12.546083 4.417496 8 7 0 -0.482223 7.355789 6.490053 9 7 0 3.711467 4.228911 12.043228 10 6 0 3.096611 11.747712 5.447570 11 6 0 1.470252 12.146279 4.199458 12 6 0 -0.086464 10.391500 5.136540 13 6 0 -0.045269 9.172121 4.180289 14 6 0 -1.329641 8.305966 4.364287 15 6 0 -1.301543 7.077266 3.445346 16 6 0 -1.462146 7.859036 5.796972 17 6 0 -2.194866 7.254564 8.033979 18 6 0 -0.875720 7.013196 7.768930 19 6 0 2.937662 4.701889 11.323432 20 6 0 0.107754 6.425902 8.697052 21 6 0 -0.142613 6.375366 10.074513 22 6 0 0.779791 5.808013 10.939368 23 6 0 1.975779 5.288838 10.429607 24 6 0 2.242274 5.341796 9.057282 25 6 0 1.310324 5.908229 8.200327 26 6 0 0.058546 9.665423 2.742076 27 6 0 1.172715 9.356785 1.962733 28 6 0 1.261827 9.847927 0.669267 29 6 0 0.281019 10.645978 0.102864 30 6 0 -0.835389 10.960074 0.871451 31 6 0 -0.924252 10.467960 2.162714 32 1 0 4.075265 11.798950 5.903058 33 1 0 0.787080 12.529985 3.453982 34 1 0 0.981002 7.981499 5.302102 35 1 0 -2.195645 8.925359 4.117012 36 1 0 -2.751493 7.049351 8.936259 37 1 0 -1.056476 6.797148 10.478915 38 1 0 0.584946 5.771980 12.005130 39 1 0 3.171370 4.938484 8.670660 40 1 0 1.505959 5.946944 7.135026 41 1 0 1.964453 8.741295 2.369778 42 1 0 0.393641 11.009132 -0.911506 43 1 0 -1.635846 11.580378 0.485841 44 1 0 -0.933736 11.037834 4.901449 45 1 0 -0.172711 10.050757 6.169876 46 1 0 -0.412659 6.478399 3.654104 47 1 0 -2.188554 6.461735 3.609448 48 1 0 -1.281107 7.383872 2.397158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824996 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662383 4.225984 4.799450 0.000000 5 N 5.454588 3.842760 5.507805 2.825751 0.000000 6 N 5.983066 5.145350 6.084655 3.062230 1.348069 7 N 7.641360 5.263394 5.407596 4.435025 2.188806 8 N 2.555611 5.213259 7.461665 2.802778 4.380546 9 N 9.344182 12.639817 13.287752 9.062438 10.175839 10 C 7.256680 5.793927 5.982895 4.014410 2.081751 11 C 6.585865 3.959061 5.071979 3.760750 1.345452 12 C 4.073065 2.988926 5.801832 2.416363 1.449382 13 C 4.022419 2.863566 4.882691 1.405014 2.479048 14 C 2.842272 2.978032 5.883041 2.440264 3.839912 15 C 3.722914 3.832241 5.625978 2.926277 5.026781 16 C 1.734530 4.172448 7.185793 2.959170 4.270189 17 C 1.717148 6.250102 9.558300 5.018097 5.937018 18 C 2.539682 6.280585 8.835225 4.121773 5.351779 19 C 8.189205 11.526015 12.383219 8.033189 9.180668 20 C 3.984725 7.574051 9.560233 4.805092 6.063642 21 C 4.697106 8.643123 10.905234 6.122877 7.053127 22 C 6.072068 9.875618 11.720679 7.011824 7.963746 23 C 6.755770 10.156460 11.324561 6.812843 8.006188 24 C 6.293484 9.271621 10.038027 5.661775 7.151301 25 C 4.977498 7.949616 9.082790 4.524172 6.127864 26 C 5.240030 2.369647 3.620210 2.355026 2.963589 27 C 6.417395 3.621397 2.346265 2.649521 3.586773 28 C 7.575370 4.072701 1.343409 4.035243 4.585392 29 C 7.800304 3.615524 2.349150 4.945868 5.056257 30 C 6.866684 2.344419 3.607334 4.794237 4.632925 31 C 5.546925 1.353765 4.062536 3.678430 3.622232 32 H 8.060487 6.868054 6.608890 4.737077 3.123005 33 H 6.736600 3.340913 4.872410 4.247058 2.134494 34 H 4.172166 4.769329 5.748815 0.974185 3.198318 35 H 2.833387 2.248356 6.201321 3.358069 4.124225 36 H 2.453232 7.153045 10.636130 6.081901 6.862656 37 H 4.418210 8.633259 11.409601 6.617686 7.298913 38 H 6.771838 10.729824 12.762304 8.032222 8.812220 39 H 7.120623 9.730683 9.903470 5.851716 7.481964 40 H 4.918028 7.347180 8.086009 3.675544 5.629722 41 H 6.583257 4.511924 2.586329 2.261892 3.715156 42 H 8.832774 4.506222 2.588271 5.988721 6.018582 43 H 7.288765 2.556385 4.508353 5.760335 5.363467 44 H 4.097125 2.295556 6.134619 3.359191 2.079396 45 H 3.530546 3.835715 6.740341 2.707855 2.047267 46 H 4.207389 4.673342 5.547143 2.579952 5.133471 47 H 3.480941 4.402055 6.595016 3.917283 5.940509 48 H 4.618729 3.530185 4.882207 3.304294 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473415 6.435957 0.000000 9 N 9.216365 11.328333 7.629034 0.000000 10 C 1.319505 1.359532 5.760539 10.020635 0.000000 11 C 2.201843 1.320244 5.657542 11.368047 2.088464 12 C 2.434379 3.602291 3.347262 10.005205 3.473905 13 C 3.282041 4.362164 2.970690 10.018693 4.255711 14 C 4.613881 5.856265 2.477868 10.049939 5.710589 15 C 5.707374 6.851369 3.165296 10.352148 6.720545 16 C 4.743021 6.424464 1.301486 8.885932 6.002178 17 C 6.090711 8.070417 2.308051 7.753284 7.407942 18 C 5.294600 7.395846 1.381209 6.860332 6.601800 19 C 8.289399 10.453488 6.488480 1.157837 9.175764 20 C 5.682134 7.908233 2.466498 5.386131 6.914772 21 C 6.598036 8.843866 3.731611 4.830843 7.795080 22 C 7.319632 9.573926 4.876956 3.508104 8.414721 23 C 7.231883 9.452587 5.082731 2.596118 8.233712 24 C 6.405696 8.581820 4.250850 3.508976 7.402409 25 C 5.575028 7.767144 2.869442 4.832544 6.698362 26 C 3.972927 4.258243 4.435557 11.375892 4.570062 27 C 4.316499 4.308028 5.219141 11.591235 4.643490 28 C 5.381797 4.839932 6.567648 12.920567 5.459651 29 C 6.074502 5.303190 7.225237 13.982811 6.140623 30 C 5.835832 5.258886 6.684630 13.812714 6.084559 31 C 4.852352 4.754637 5.348538 12.571403 5.347465 32 H 2.099454 2.151859 6.391943 9.753949 1.080675 33 H 3.230116 2.150396 6.131978 12.297765 3.149647 34 H 3.202219 4.960399 1.985892 8.184139 4.322189 35 H 5.108402 6.104104 3.321247 10.944199 6.143617 36 H 6.966888 8.969694 3.350734 7.705711 8.273202 37 H 6.967400 9.163701 4.068522 5.637038 8.189667 38 H 8.153243 10.391066 5.836384 3.486782 9.220598 39 H 6.658677 8.728019 4.893584 3.488468 7.533889 40 H 5.153508 7.237544 2.520656 5.648571 6.247127 41 H 4.113995 4.384588 4.988237 10.816159 4.448947 42 H 7.011299 6.010287 8.300429 14.993482 6.949057 43 H 6.632535 5.939046 7.431591 14.704116 6.858783 44 H 3.263234 3.972654 4.035465 10.906161 4.128664 45 H 2.518336 4.195766 2.731513 9.136575 3.753644 46 H 5.580334 6.866385 2.969387 9.614885 6.580057 47 H 6.621918 7.852571 3.465369 10.532065 7.697611 48 H 6.029979 6.830438 4.170227 11.310448 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338081 1.550160 0.000000 14 C 4.755479 2.547807 1.560030 0.000000 15 C 5.826356 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956695 2.519007 1.506616 2.483366 17 C 7.215644 4.762444 4.811311 3.914166 4.678142 18 C 6.677819 4.354921 4.269538 3.669999 4.344976 19 C 10.407846 8.932785 8.938980 8.923506 9.256216 20 C 7.403208 5.333005 5.288317 4.936963 5.476387 21 C 8.391725 6.365223 6.524814 6.143528 6.766213 22 C 9.277756 7.445237 7.594939 7.343103 7.880566 23 C 9.278730 7.635874 7.630105 7.537703 7.919547 24 C 8.396158 6.804024 6.609788 6.600688 6.860344 25 C 7.412544 5.606918 5.352694 5.237725 5.549626 26 C 3.204922 2.506327 1.524002 2.531157 3.007156 27 C 3.587861 3.567803 2.536758 3.624012 3.676452 28 C 4.217595 4.697860 3.806900 4.769331 4.685514 29 C 4.521864 5.053483 4.347885 5.121484 5.139298 30 C 4.218849 4.367511 3.843107 4.414576 4.681713 31 C 3.563528 3.090530 2.553902 3.112151 3.644763 32 H 3.131930 4.459647 5.181405 6.616779 7.566023 33 H 1.081521 2.857831 3.534908 4.811600 5.839055 34 H 4.335964 2.641022 1.931134 2.514726 3.078180 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138741 5.719284 5.869332 4.950119 5.679196 37 H 8.627233 6.511625 6.807035 6.303954 7.043410 38 H 10.116520 8.304714 8.554897 8.274612 8.861857 39 H 8.650883 7.269035 6.959446 7.081235 7.203142 40 H 6.859344 5.126776 4.640964 4.613307 4.772152 41 H 3.896907 3.818954 2.739077 3.875387 3.820022 42 H 5.345479 6.098429 5.430804 6.173395 6.108632 43 H 4.874324 5.044107 4.688132 5.085064 5.398930 44 H 2.738723 1.091277 2.188682 2.812186 4.235755 45 H 3.312565 1.091479 2.178692 2.764586 4.187956 46 H 5.997302 4.197187 2.769113 2.164535 1.091942 47 H 6.785943 4.711035 3.502246 2.169954 1.092060 48 H 5.787813 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539751 4.939032 3.765012 2.455297 2.420997 25 C 4.155521 3.758543 2.487136 3.722536 1.400321 26 C 3.861079 6.236532 5.759898 10.323065 6.779282 27 C 4.887447 7.253961 6.587900 10.602160 7.421272 28 C 6.137514 8.538924 7.937885 11.949953 8.802697 29 C 6.574841 8.974088 8.561759 12.972706 9.575966 30 C 5.854060 8.178067 7.946993 12.753224 9.093310 31 C 4.505957 6.812644 6.585394 11.492638 7.752474 32 H 6.796844 8.031613 7.134226 9.002382 7.239972 33 H 5.689146 7.595948 7.198517 11.306297 8.075339 34 H 2.495769 4.251790 3.235780 7.130272 3.835119 35 H 2.120691 4.258425 4.328403 9.804134 5.703481 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817963 2.735484 2.724586 4.588733 2.160623 38 H 6.862041 5.069068 4.649683 2.673029 3.405687 39 H 6.185238 5.879292 4.636430 2.673536 3.405709 40 H 3.775729 4.026672 2.685354 4.598118 2.150420 41 H 4.926014 7.182859 6.340643 9.870758 6.988761 42 H 7.640074 10.040859 9.639957 13.998110 10.649513 43 H 6.487424 8.717772 8.630199 13.626591 9.850521 44 H 3.344538 5.071126 4.942016 9.817015 6.063104 45 H 2.570086 3.922077 3.503994 8.052575 4.427738 46 H 2.756713 4.791867 4.175192 8.555655 5.070001 47 H 2.695438 4.495008 4.396469 9.427657 5.581938 48 H 3.437629 5.711867 5.399785 10.230808 6.521910 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039252 9.088201 9.051432 7.958910 6.743587 27 C 8.741849 9.660649 9.427676 8.221722 7.128748 28 C 10.123724 11.046639 10.796261 9.572109 8.499437 29 C 10.855937 11.877899 11.756393 10.590678 9.437936 30 C 10.305137 11.424338 11.464028 10.394464 9.156290 31 C 8.941859 10.082089 10.177181 9.156392 7.889059 32 H 8.037835 8.492108 8.202381 7.416456 6.900937 33 H 9.087084 10.060614 10.124553 9.229551 8.163898 34 H 5.159272 6.045105 5.876335 4.760275 3.578633 35 H 6.797736 8.069424 8.394874 7.546079 6.169956 36 H 2.925086 4.245389 5.260855 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134847 8.768149 7.507095 6.515324 42 H 11.935325 12.947740 12.800226 11.615200 10.482606 43 H 11.012017 12.183256 12.308769 11.288459 10.018308 44 H 7.008928 8.169679 8.489803 7.733229 6.498558 45 H 5.362425 6.454161 6.740712 6.028564 4.845892 46 H 6.426912 7.412585 7.281973 6.126570 4.895090 47 H 6.781623 7.935121 8.076628 7.110935 5.798680 48 H 7.826560 8.927485 8.917214 7.806506 6.524554 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538752 5.469473 6.254158 7.026229 7.080629 33 H 3.040277 3.527285 3.895312 3.877573 3.430232 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020735 4.064976 36 H 7.287527 8.327889 9.606348 10.008032 9.165498 37 H 8.326401 9.167682 10.531428 11.147413 10.472927 38 H 10.061817 10.679234 12.065376 12.865152 12.364970 39 H 8.196447 8.277215 9.579732 10.692836 10.636791 40 H 5.934653 6.204086 7.555349 8.545917 8.357377 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914035 4.965440 4.031948 45 H 3.457133 4.471221 5.688210 6.113001 5.416577 46 H 3.348276 3.695843 4.802799 5.519167 5.292190 47 H 4.008168 4.731925 5.658276 5.991895 5.437163 48 H 2.668166 3.178419 3.940010 4.283147 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384111 0.000000 33 H 2.974555 4.164679 0.000000 34 H 4.434889 4.950610 4.913438 0.000000 35 H 2.795593 7.125433 4.725419 3.519431 0.000000 36 H 7.804269 8.852323 8.521397 5.292213 5.201299 37 H 9.091290 8.502427 9.252773 5.688005 6.804469 38 H 11.009226 9.259696 10.901083 7.068905 8.938561 39 H 9.471145 7.452694 9.514697 5.040321 8.089235 40 H 7.146285 6.508844 7.576497 2.788298 5.628608 41 H 3.371774 5.127265 4.112892 3.184806 4.515874 42 H 3.388295 7.785656 4.639534 6.936893 6.027646 43 H 2.134419 7.874694 3.947427 6.557148 4.532980 44 H 2.797413 5.164553 2.698682 3.628764 2.582694 45 H 4.098319 4.601377 3.800506 2.523076 3.094032 46 H 4.289821 7.314883 6.172610 2.630114 3.062831 47 H 4.443123 8.542947 6.760342 3.901390 2.515376 48 H 3.113504 7.776565 5.645950 3.730013 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305748 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293378 4.959749 4.301511 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259630 8.869263 10.176437 7.457823 5.543122 42 H 11.070241 12.230509 13.939292 11.678461 9.571295 43 H 9.653209 11.093984 13.090585 11.585135 9.263810 44 H 5.957510 7.007611 8.972062 8.262016 6.071090 45 H 4.828192 5.471274 7.275450 6.600919 4.537701 46 H 5.804937 6.862518 8.440016 6.354718 4.010032 47 H 5.388610 6.970200 8.868796 7.527612 5.132654 48 H 6.710722 8.106140 9.919348 8.072255 5.681539 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552241 7.168348 6.065373 1.778310 0.000000 46 H 3.524323 6.482474 6.128969 4.755611 4.375891 47 H 4.897003 6.912712 6.021869 4.917776 4.847731 48 H 3.518096 5.185995 4.624892 4.443375 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119645335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000057 -0.000007 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1107 589. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000228 -0.000003193 -0.000001444 2 9 -0.000000990 -0.000001415 -0.000000283 3 9 0.000001283 0.000003253 0.000001037 4 8 0.000000474 0.000000911 0.000000298 5 7 -0.000002333 0.000001056 0.000000823 6 7 -0.000002100 0.000001442 0.000001629 7 7 -0.000003238 0.000002136 0.000001778 8 7 0.000000674 -0.000001210 -0.000000684 9 7 0.000001351 0.000001120 0.000000217 10 6 -0.000002932 0.000002617 0.000002066 11 6 -0.000002617 0.000001386 0.000001348 12 6 -0.000001576 -0.000000417 0.000000333 13 6 -0.000000054 0.000000057 -0.000000003 14 6 0.000000602 -0.000001289 -0.000000687 15 6 0.000002086 -0.000000838 -0.000001033 16 6 0.000000228 -0.000001437 -0.000001026 17 6 0.000000214 -0.000002881 -0.000001376 18 6 0.000000411 -0.000001798 -0.000000520 19 6 0.000000782 0.000000896 -0.000000279 20 6 0.000000615 -0.000001047 -0.000000759 21 6 0.000000135 -0.000001716 -0.000000849 22 6 0.000000421 -0.000001217 -0.000000602 23 6 0.000001016 0.000000043 -0.000000150 24 6 0.000001433 0.000000725 0.000000070 25 6 0.000001181 0.000000209 -0.000000251 26 6 0.000000098 0.000000498 0.000000233 27 6 0.000000624 0.000001746 0.000000519 28 6 0.000000613 0.000002138 0.000000780 29 6 0.000000250 0.000001357 0.000000540 30 6 -0.000000401 0.000000211 0.000000139 31 6 -0.000000450 -0.000000255 0.000000177 32 1 -0.000003087 0.000003176 0.000002359 33 1 -0.000002694 0.000000872 0.000001311 34 1 0.000000499 0.000000675 0.000000103 35 1 0.000000206 -0.000001865 -0.000000893 36 1 -0.000000053 -0.000003660 -0.000001606 37 1 -0.000000449 -0.000002620 -0.000001002 38 1 -0.000000130 -0.000001574 -0.000000703 39 1 0.000001899 0.000001677 0.000000132 40 1 0.000001644 0.000000611 -0.000000261 41 1 0.000000995 0.000002306 0.000000669 42 1 0.000000264 0.000001770 0.000000684 43 1 -0.000000790 -0.000000402 0.000000051 44 1 -0.000001978 -0.000000927 0.000000158 45 1 -0.000001625 -0.000000633 0.000000242 46 1 0.000002526 -0.000000189 -0.000000846 47 1 0.000002542 -0.000001721 -0.000001529 48 1 0.000002205 -0.000000584 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003660 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000105 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= -1.46D-11 DEPred=-2.04D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.39925105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495692D-03 Quartic linear search produced a step of -0.30151. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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-0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 A1 1.56228 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 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.956978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.944546 6.662024 2 9 0 -2.015801 10.801291 2.890781 3 9 0 2.345736 9.537568 -0.061194 4 8 0 1.107301 8.410613 4.436691 5 7 0 1.135666 11.166826 5.059070 6 7 0 2.180026 10.896459 5.867466 7 7 0 2.709482 12.546078 4.417481 8 7 0 -0.482222 7.355804 6.490062 9 7 0 3.711469 4.228900 12.043222 10 6 0 3.096615 11.747719 5.447567 11 6 0 1.470264 12.146276 4.199441 12 6 0 -0.086462 10.391512 5.136537 13 6 0 -0.045269 9.172128 4.180293 14 6 0 -1.329644 8.305978 4.364295 15 6 0 -1.301557 7.077280 3.445352 16 6 0 -1.462146 7.859045 5.796980 17 6 0 -2.194870 7.254549 8.033979 18 6 0 -0.875721 7.013196 7.768935 19 6 0 2.937665 4.701881 11.323429 20 6 0 0.107754 6.425901 8.697055 21 6 0 -0.142622 6.375341 10.074513 22 6 0 0.779783 5.807985 10.939366 23 6 0 1.975781 5.288833 10.429606 24 6 0 2.242286 5.341817 9.057284 25 6 0 1.310335 5.908252 8.200331 26 6 0 0.058546 9.665422 2.742078 27 6 0 1.172717 9.356782 1.962737 28 6 0 1.261829 9.847917 0.669269 29 6 0 0.281020 10.645963 0.102861 30 6 0 -0.835388 10.960062 0.871445 31 6 0 -0.924252 10.467955 2.162711 32 1 0 4.075266 11.798959 5.903060 33 1 0 0.787097 12.529974 3.453957 34 1 0 0.981001 7.981514 5.302115 35 1 0 -2.195646 8.925376 4.117026 36 1 0 -2.751500 7.049323 8.936255 37 1 0 -1.056494 6.797104 10.478916 38 1 0 0.584930 5.771932 12.005126 39 1 0 3.171389 4.938523 8.670662 40 1 0 1.505977 5.946986 7.135032 41 1 0 1.964456 8.741295 2.369787 42 1 0 0.393643 11.009112 -0.911512 43 1 0 -1.635846 11.580362 0.485831 44 1 0 -0.933731 11.037847 4.901439 45 1 0 -0.172712 10.050777 6.169874 46 1 0 -0.412673 6.478410 3.654103 47 1 0 -2.188568 6.461750 3.609459 48 1 0 -1.281127 7.383887 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825009 0.000000 3 F 8.713413 5.416102 0.000000 4 O 4.662384 4.225984 4.799451 0.000000 5 N 5.454610 3.842764 5.507800 2.825751 0.000000 6 N 5.983083 5.145355 6.084658 3.062235 1.348069 7 N 7.641382 5.263401 5.407585 4.435022 2.188806 8 N 2.555611 5.213258 7.461662 2.802773 4.380546 9 N 9.344182 12.639823 13.287742 9.062435 10.175852 10 C 7.256698 5.793934 5.982896 4.014413 2.081751 11 C 6.585889 3.959068 5.071964 3.760745 1.345452 12 C 4.073087 2.988927 5.801829 2.416364 1.449382 13 C 4.022428 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978026 5.883043 2.440265 3.839911 15 C 3.722901 3.832225 5.625979 2.926283 5.026781 16 C 1.734530 4.172449 7.185793 2.959168 4.270193 17 C 1.717148 6.250114 9.558301 5.018097 5.937041 18 C 2.539682 6.280591 8.835223 4.121772 5.351793 19 C 8.189205 11.526021 12.383210 8.033186 9.180681 20 C 3.984725 7.574057 9.560229 4.805089 6.063654 21 C 4.697107 8.643138 10.905237 6.122882 7.053156 22 C 6.072069 9.875632 11.720679 7.011827 7.963774 23 C 6.755771 10.156465 11.324554 6.812841 8.006201 24 C 6.293484 9.271618 10.038011 5.661764 7.151296 25 C 4.977498 7.949612 9.082775 4.524159 6.127857 26 C 5.240037 2.369647 3.620210 2.355026 2.963588 27 C 6.417400 3.621397 2.346265 2.649521 3.586769 28 C 7.575375 4.072701 1.343409 4.035244 4.585389 29 C 7.800311 3.615524 2.349150 4.945868 5.056257 30 C 6.866693 2.344419 3.607334 4.794237 4.632927 31 C 5.546935 1.353765 4.062536 3.678430 3.622234 32 H 8.060503 6.868061 6.608895 4.737082 3.123005 33 H 6.736626 3.340920 4.872385 4.247050 2.134494 34 H 4.172167 4.769328 5.748817 0.974185 3.198313 35 H 2.833389 2.248349 6.201327 3.358069 4.124219 36 H 2.453231 7.153060 10.636131 6.081902 6.862685 37 H 4.418211 8.633282 11.409612 6.617696 7.298956 38 H 6.771838 10.729843 12.762309 8.032229 8.812257 39 H 7.120623 9.730674 9.903446 5.851699 7.481947 40 H 4.918028 7.347167 8.085985 3.675520 5.629696 41 H 6.583261 4.511924 2.586328 2.261893 3.715150 42 H 8.832780 4.506222 2.588271 5.988721 6.018582 43 H 7.288774 2.556385 4.508353 5.760335 5.363470 44 H 4.097155 2.295556 6.134613 3.359191 2.079396 45 H 3.530569 3.835713 6.740340 2.707858 2.047267 46 H 4.207378 4.673326 5.547135 2.579957 5.133472 47 H 3.480919 4.402040 6.595019 3.917286 5.940508 48 H 4.618716 3.530163 4.882214 3.304304 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473414 6.435955 0.000000 9 N 9.216378 11.328343 7.629035 0.000000 10 C 1.319505 1.359532 5.760537 10.020646 0.000000 11 C 2.201843 1.320244 5.657541 11.368058 2.088464 12 C 2.434379 3.602291 3.347265 10.005218 3.473905 13 C 3.282044 4.362161 2.970689 10.018695 4.255712 14 C 4.613882 5.856263 2.477870 10.049941 5.710589 15 C 5.707380 6.851367 3.165303 10.352153 6.720549 16 C 4.743024 6.424467 1.301486 8.885932 6.002181 17 C 6.090731 8.070440 2.308050 7.753285 7.407962 18 C 5.294611 7.395857 1.381209 6.860332 6.601811 19 C 8.289411 10.453498 6.488480 1.157837 9.175775 20 C 5.682145 7.908243 2.466498 5.386131 6.914781 21 C 6.598064 8.843897 3.731612 4.830843 7.795109 22 C 7.319660 9.573955 4.876957 3.508104 8.414749 23 C 7.231895 9.452596 5.082731 2.596118 8.233723 24 C 6.405689 8.581807 4.250849 3.508976 7.402399 25 C 5.575019 7.767130 2.869441 4.832544 6.698349 26 C 3.972931 4.258241 4.435556 11.375892 4.570065 27 C 4.316502 4.308019 5.219138 11.591230 4.643491 28 C 5.381801 4.839924 6.567646 12.920561 5.459654 29 C 6.074508 5.303189 7.225235 13.982808 6.140629 30 C 5.835838 5.258890 6.684628 13.812714 6.084566 31 C 4.852357 4.754640 5.348536 12.571405 5.347471 32 H 2.099454 2.151859 6.391941 9.753961 1.080675 33 H 3.230116 2.150396 6.131977 12.297775 3.149647 34 H 3.202216 4.960390 1.985888 8.184137 4.322185 35 H 5.108397 6.104100 3.321246 10.944199 6.143613 36 H 6.966913 8.969724 3.350733 7.705712 8.273228 37 H 6.967442 9.163747 4.068524 5.637038 8.189711 38 H 8.153280 10.391108 5.836385 3.486782 9.220638 39 H 6.658657 8.727990 4.893582 3.488468 7.533863 40 H 5.153479 7.237508 2.520653 5.648570 6.247093 41 H 4.113996 4.384574 4.988235 10.816151 4.448944 42 H 7.011305 6.010286 8.300427 14.993478 6.949064 43 H 6.632542 5.939054 7.431590 14.704118 6.858792 44 H 3.263233 3.972654 4.035471 10.906178 4.128664 45 H 2.518334 4.195766 2.731519 9.136593 3.753643 46 H 5.580343 6.866382 2.969397 9.614893 6.580063 47 H 6.621922 7.852569 3.465374 10.532066 7.697614 48 H 6.029987 6.830436 4.170233 11.310455 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755476 2.547805 1.560029 0.000000 15 C 5.826351 3.914166 2.550840 1.534583 0.000000 16 C 5.434290 2.956701 2.519009 1.506616 2.483365 17 C 7.215669 4.762467 4.811319 3.914167 4.678133 18 C 6.677832 4.354936 4.269542 3.670001 4.344976 19 C 10.407857 8.932798 8.938982 8.923507 9.256220 20 C 7.403219 5.333018 5.288319 4.936964 5.476389 21 C 8.391756 6.365250 6.524824 6.143531 6.766212 22 C 9.277784 7.445262 7.594948 7.343106 7.880566 23 C 9.278741 7.635887 7.630107 7.537705 7.919551 24 C 8.396148 6.804024 6.609783 6.600687 6.860352 25 C 7.412533 5.606916 5.352687 5.237724 5.549633 26 C 3.204916 2.506325 1.524001 2.531156 3.007151 27 C 3.587849 3.567801 2.536758 3.624014 3.676453 28 C 4.217584 4.697858 3.806900 4.769332 4.685511 29 C 4.521859 5.053482 4.347885 5.121483 5.139290 30 C 4.218850 4.367510 3.843107 4.414573 4.681700 31 C 3.563529 3.090530 2.553902 3.112147 3.644751 32 H 3.131930 4.459647 5.181408 6.616780 7.566031 33 H 1.081521 2.857831 3.534901 4.811596 5.839043 34 H 4.335955 2.641020 1.931133 2.514729 3.078194 35 H 4.880562 2.763623 2.165412 1.093049 2.160093 36 H 8.138773 5.719311 5.869341 4.950119 5.679184 37 H 8.627279 6.511662 6.807052 6.303959 7.043406 38 H 10.116560 8.304746 8.554910 8.274616 8.861856 39 H 8.650859 7.269026 6.959434 7.081232 7.203152 40 H 6.859312 5.126759 4.640947 4.613304 4.772164 41 H 3.896890 3.818951 2.739077 3.875391 3.820030 42 H 5.345474 6.098428 5.430804 6.173394 6.108623 43 H 4.874329 5.044107 4.688132 5.085060 5.398914 44 H 2.738724 1.091277 2.188681 2.812185 4.235750 45 H 3.312566 1.091479 2.178693 2.764585 4.187959 46 H 5.997295 4.197189 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239952 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430322 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315581 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155520 3.758544 2.487136 3.722536 1.400320 26 C 3.861079 6.236539 5.759901 10.323064 6.779283 27 C 4.887447 7.253965 6.587900 10.602155 7.421270 28 C 6.137514 8.538927 7.937885 11.949947 8.802695 29 C 6.574841 8.974093 8.561760 12.972703 9.575966 30 C 5.854061 8.178075 7.946996 12.753224 9.093311 31 C 4.505958 6.812653 6.585398 11.492640 7.752477 32 H 6.796846 8.031631 7.134234 9.002392 7.239980 33 H 5.689150 7.595975 7.198530 11.306307 8.075351 34 H 2.495768 4.251790 3.235778 7.130270 3.835115 35 H 2.120691 4.258426 4.328404 9.804134 5.703481 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735484 2.724586 4.588732 2.160623 38 H 6.862043 5.069068 4.649682 2.673028 3.405687 39 H 6.185237 5.879293 4.636430 2.673536 3.405708 40 H 3.775727 4.026673 2.685354 4.598117 2.150420 41 H 4.926015 7.182860 6.340642 9.870750 6.988757 42 H 7.640075 10.040864 9.639958 13.998106 10.649512 43 H 6.487425 8.717781 8.630203 13.626593 9.850524 44 H 3.344548 5.071156 4.942036 9.817033 6.063122 45 H 2.570093 3.922104 3.504014 8.052593 4.427757 46 H 2.756714 4.791861 4.175195 8.555663 5.070007 47 H 2.695435 4.494991 4.396464 9.427657 5.581936 48 H 3.437629 5.711859 5.399786 10.230814 6.521913 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039261 9.088209 9.051432 7.958901 6.743577 27 C 8.741855 9.660653 9.427671 8.221710 7.128736 28 C 10.123729 11.046642 10.796256 9.572096 8.499424 29 C 10.855945 11.877905 11.756391 10.590666 9.437924 30 C 10.305147 11.424347 11.464029 10.394456 9.156281 31 C 8.941871 10.082099 10.177183 9.156385 7.889051 32 H 8.037863 8.492136 8.202391 7.416443 6.900923 33 H 9.087115 10.060643 10.124563 9.229542 8.163887 34 H 5.159274 6.045107 5.876333 4.760266 3.578622 35 H 6.797738 8.069426 8.394875 7.546077 6.169953 36 H 2.925086 4.245389 5.260856 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330686 9.134848 8.768142 7.507080 6.515309 42 H 11.935333 12.947746 12.800223 11.615188 10.482594 43 H 11.012030 12.183267 12.308772 11.288452 10.018300 44 H 7.008960 8.169710 8.489821 7.733233 6.498560 45 H 5.362457 6.454191 6.740731 6.028570 4.845895 46 H 6.426914 7.412589 7.281981 6.126582 4.895102 47 H 6.781614 7.935114 8.076629 7.110943 5.798688 48 H 7.826560 8.927487 8.917220 7.806515 6.524563 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469476 6.254164 7.026238 7.080638 33 H 3.040266 3.527264 3.895291 3.877558 3.430226 34 H 3.200041 3.616567 5.002558 5.884004 5.639313 35 H 2.742177 4.021559 4.969129 5.020738 4.064977 36 H 7.287535 8.327893 9.606352 10.008039 9.165507 37 H 8.326418 9.167695 10.531441 11.147429 10.472946 38 H 10.061829 10.679242 12.065384 12.865164 12.364985 39 H 8.196431 8.277196 9.579711 10.692817 10.636776 40 H 5.934633 6.204063 7.555327 8.545896 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987364 4.914029 4.965435 4.031944 45 H 3.457133 4.471221 5.688209 6.113000 5.416576 46 H 3.348266 3.695836 4.802788 5.519151 5.292172 47 H 4.008165 4.731927 5.658276 5.991889 5.437152 48 H 2.668163 3.178426 3.940011 4.283138 3.913506 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950607 4.913428 0.000000 35 H 2.795593 7.125429 4.725414 3.519431 0.000000 36 H 7.804280 8.852348 8.521431 5.292213 5.201300 37 H 9.091309 8.502469 9.252820 5.688012 6.804473 38 H 11.009241 9.259736 10.901123 7.068909 8.938564 39 H 9.471131 7.452665 9.514673 5.040309 8.089232 40 H 7.146268 6.508809 7.576466 2.788277 5.628604 41 H 3.371774 5.127266 4.112868 3.184808 4.515880 42 H 3.388295 7.785666 4.639520 6.936894 6.027650 43 H 2.134419 7.874704 3.947428 6.557148 4.532979 44 H 2.797409 5.164552 2.698684 3.628762 2.582686 45 H 4.098318 4.601375 3.800508 2.523076 3.094023 46 H 4.289806 7.314893 6.172596 2.630131 3.062831 47 H 4.443113 8.542952 6.760333 3.901401 2.515378 48 H 3.113487 7.776575 5.645934 3.730029 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305745 0.000000 38 H 4.709720 2.464663 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752438 4.297734 4.959515 2.479669 0.000000 41 H 8.259632 8.869272 10.176442 7.457802 5.543098 42 H 11.070247 12.230525 13.939303 11.678441 9.571273 43 H 9.653221 11.094005 13.090602 11.585120 9.263793 44 H 5.957546 7.007655 8.972099 8.262011 6.071078 45 H 4.828223 5.471316 7.275486 6.600917 4.537690 46 H 5.804928 6.862517 8.440018 6.354732 4.010049 47 H 5.388589 6.970185 8.868785 7.527625 5.132671 48 H 6.710711 8.106138 9.919349 8.072266 5.681551 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481395 5.962646 4.503874 0.000000 45 H 4.552241 7.168347 6.065372 1.778310 0.000000 46 H 3.524324 6.482457 6.128949 4.755609 4.375900 47 H 4.897011 6.912705 6.021856 4.917773 4.847733 48 H 3.518112 5.185986 4.624870 4.443366 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115062135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 -0.000005 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1632 132. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000046 -0.000003196 -0.000001370 2 9 -0.000001005 -0.000001342 -0.000000336 3 9 0.000001268 0.000003261 0.000001063 4 8 0.000000545 0.000001076 0.000000286 5 7 -0.000002093 0.000000757 0.000001089 6 7 -0.000002409 0.000001724 0.000001459 7 7 -0.000003085 0.000002571 0.000002071 8 7 0.000000715 -0.000001210 -0.000000612 9 7 0.000001290 0.000001206 0.000000174 10 6 -0.000002789 0.000002207 0.000001809 11 6 -0.000002740 0.000001239 0.000001415 12 6 -0.000001452 -0.000000244 0.000000313 13 6 -0.000000116 -0.000000060 0.000000107 14 6 0.000000589 -0.000001160 -0.000000716 15 6 0.000002111 -0.000000896 -0.000001007 16 6 0.000000562 -0.000001660 -0.000000696 17 6 0.000000114 -0.000002910 -0.000001281 18 6 0.000000448 -0.000001576 -0.000001218 19 6 0.000001057 0.000000687 -0.000000040 20 6 0.000000515 -0.000001064 -0.000000598 21 6 0.000000032 -0.000001674 -0.000000688 22 6 0.000000232 -0.000001079 -0.000000484 23 6 0.000000937 0.000000127 -0.000000232 24 6 0.000001461 0.000000704 -0.000000242 25 6 0.000001392 0.000000087 -0.000000394 26 6 0.000000003 0.000000535 0.000000227 27 6 0.000000653 0.000001652 0.000000526 28 6 0.000000702 0.000002127 0.000000636 29 6 0.000000129 0.000001433 0.000000630 30 6 -0.000000364 0.000000201 0.000000209 31 6 -0.000000470 -0.000000170 -0.000000087 32 1 -0.000003047 0.000003177 0.000002342 33 1 -0.000002805 0.000000983 0.000001244 34 1 0.000000444 0.000000538 0.000000042 35 1 0.000000140 -0.000001979 -0.000000899 36 1 -0.000000059 -0.000003653 -0.000001559 37 1 -0.000000419 -0.000002575 -0.000001015 38 1 -0.000000123 -0.000001527 -0.000000640 39 1 0.000001915 0.000001638 0.000000116 40 1 0.000001617 0.000000579 -0.000000223 41 1 0.000001014 0.000002240 0.000000701 42 1 0.000000281 0.000001775 0.000000691 43 1 -0.000000746 -0.000000407 0.000000074 44 1 -0.000002011 -0.000000972 0.000000249 45 1 -0.000001660 -0.000000686 0.000000170 46 1 0.000002532 -0.000000182 -0.000000821 47 1 0.000002556 -0.000001718 -0.000001537 48 1 0.000002186 -0.000000586 -0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000054 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 1.55D-11 DEPred=-1.96D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.26747165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 -0.00000 0.00000 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0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.370925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944584 6.662034 2 9 0 -2.015806 10.801287 2.890774 3 9 0 2.345737 9.537570 -0.061196 4 8 0 1.107304 8.410625 4.436694 5 7 0 1.135653 11.166831 5.059078 6 7 0 2.180006 10.896467 5.867483 7 7 0 2.709475 12.546080 4.417496 8 7 0 -0.482222 7.355792 6.490055 9 7 0 3.711465 4.228879 12.043211 10 6 0 3.096599 11.747723 5.447587 11 6 0 1.470257 12.146278 4.199448 12 6 0 -0.086474 10.391515 5.136535 13 6 0 -0.045271 9.172131 4.180291 14 6 0 -1.329639 8.305970 4.364290 15 6 0 -1.301534 7.077267 3.445356 16 6 0 -1.462143 7.859047 5.796978 17 6 0 -2.194858 7.254587 8.033989 18 6 0 -0.875716 7.013206 7.768935 19 6 0 2.937661 4.701864 11.323420 20 6 0 0.107756 6.425903 8.697053 21 6 0 -0.142612 6.375356 10.074513 22 6 0 0.779791 5.807994 10.939364 23 6 0 1.975779 5.288821 10.429599 24 6 0 2.242276 5.341792 9.057275 25 6 0 1.310327 5.908232 8.200324 26 6 0 0.058545 9.665424 2.742075 27 6 0 1.172716 9.356784 1.962735 28 6 0 1.261828 9.847917 0.669266 29 6 0 0.281018 10.645960 0.102857 30 6 0 -0.835392 10.960058 0.871439 31 6 0 -0.924255 10.467953 2.162706 32 1 0 4.075248 11.798964 5.903086 33 1 0 0.787096 12.529976 3.453959 34 1 0 0.980998 7.981514 5.302111 35 1 0 -2.195646 8.925358 4.117012 36 1 0 -2.751484 7.049381 8.936273 37 1 0 -1.056475 6.797134 10.478918 38 1 0 0.584945 5.771951 12.005125 39 1 0 3.171371 4.938482 8.670650 40 1 0 1.505962 5.946957 7.135024 41 1 0 1.964455 8.741299 2.369786 42 1 0 0.393641 11.009108 -0.911517 43 1 0 -1.635851 11.580356 0.485824 44 1 0 -0.933744 11.037848 4.901433 45 1 0 -0.172730 10.050778 6.169871 46 1 0 -0.412647 6.478405 3.654118 47 1 0 -2.188541 6.461731 3.609459 48 1 0 -1.281098 7.383868 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824994 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454572 3.842766 5.507813 2.825745 0.000000 6 N 5.983040 5.145356 6.084678 3.062231 1.348069 7 N 7.641344 5.263407 5.407598 4.435009 2.188806 8 N 2.555611 5.213265 7.461661 2.802777 4.380551 9 N 9.344182 12.639829 13.287742 9.062437 10.175859 10 C 7.256656 5.793938 5.982914 4.014402 2.081751 11 C 6.585854 3.959074 5.071973 3.760735 1.345452 12 C 4.073053 2.988925 5.801834 2.416363 1.449382 13 C 4.022414 2.863566 4.882691 1.405013 2.479048 14 C 2.842272 2.978033 5.883040 2.440264 3.839912 15 C 3.722923 3.832241 5.625973 2.926277 5.026780 16 C 1.734530 4.172450 7.185791 2.959167 4.270185 17 C 1.717148 6.250104 9.558296 5.018090 5.937007 18 C 2.539682 6.280590 8.835221 4.121769 5.351779 19 C 8.189205 11.526027 12.383210 8.033188 9.180687 20 C 3.984725 7.574059 9.560228 4.805089 6.063649 21 C 4.697106 8.643137 10.905232 6.122877 7.053140 22 C 6.072068 9.875633 11.720675 7.011824 7.963764 23 C 6.755770 10.156471 11.324554 6.812843 8.006204 24 C 6.293484 9.271627 10.038016 5.661772 7.151313 25 C 4.977498 7.949620 9.082779 4.524168 6.127871 26 C 5.240027 2.369647 3.620210 2.355026 2.963594 27 C 6.417393 3.621397 2.346265 2.649522 3.586779 28 C 7.575368 4.072701 1.343409 4.035244 4.585401 29 C 7.800303 3.615523 2.349150 4.945869 5.056267 30 C 6.866683 2.344419 3.607334 4.794238 4.632935 31 C 5.546923 1.353764 4.062536 3.678431 3.622240 32 H 8.060459 6.868065 6.608916 4.737071 3.123005 33 H 6.736598 3.340928 4.872388 4.247040 2.134494 34 H 4.172157 4.769328 5.748815 0.974185 3.198316 35 H 2.833387 2.248357 6.201321 3.358069 4.124226 36 H 2.453231 7.153046 10.636126 6.081894 6.862642 37 H 4.418210 8.633278 11.409603 6.617686 7.298928 38 H 6.771837 10.729842 12.762303 8.032223 8.812240 39 H 7.120623 9.730686 9.903455 5.851712 7.481974 40 H 4.918029 7.347178 8.085994 3.675537 5.629722 41 H 6.583254 4.511924 2.586328 2.261893 3.715159 42 H 8.832773 4.506222 2.588272 5.988721 6.018593 43 H 7.288764 2.556385 4.508353 5.760336 5.363477 44 H 4.097121 2.295553 6.134616 3.359190 2.079397 45 H 3.530524 3.835709 6.740346 2.707858 2.047267 46 H 4.207398 4.673341 5.547136 2.579951 5.133467 47 H 3.480955 4.402055 6.595011 3.917282 5.940507 48 H 4.618736 3.530183 4.882203 3.304295 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473414 6.435955 0.000000 9 N 9.216383 11.328343 7.629033 0.000000 10 C 1.319505 1.359532 5.760535 10.020646 0.000000 11 C 2.201843 1.320244 5.657545 11.368063 2.088465 12 C 2.434378 3.602291 3.347274 10.005229 3.473904 13 C 3.282044 4.362158 2.970694 10.018699 4.255710 14 C 4.613879 5.856262 2.477868 10.049937 5.710585 15 C 5.707374 6.851362 3.165287 10.352130 6.720541 16 C 4.743010 6.424457 1.301486 8.885931 6.002167 17 C 6.090688 8.070403 2.308050 7.753285 7.407920 18 C 5.294590 7.395839 1.381209 6.860331 6.601788 19 C 8.289415 10.453497 6.488479 1.157837 9.175773 20 C 5.682133 7.908231 2.466498 5.386131 6.914766 21 C 6.598038 8.843873 3.731613 4.830843 7.795080 22 C 7.319641 9.573936 4.876957 3.508104 8.414725 23 C 7.231895 9.452592 5.082730 2.596118 8.233717 24 C 6.405706 8.581818 4.250847 3.508976 7.402410 25 C 5.575031 7.767138 2.869439 4.832543 6.698357 26 C 3.972939 4.258244 4.435559 11.375895 4.570070 27 C 4.316516 4.308026 5.219139 11.591232 4.643501 28 C 5.381818 4.839937 6.567646 12.920563 5.459670 29 C 6.074523 5.303203 7.225237 13.982810 6.140645 30 C 5.835848 5.258903 6.684632 13.812718 6.084579 31 C 4.852364 4.754648 5.348541 12.571410 5.347478 32 H 2.099454 2.151859 6.391936 9.753956 1.080675 33 H 3.230116 2.150396 6.131984 12.297780 3.149647 34 H 3.202221 4.960387 1.985888 8.184141 4.322183 35 H 5.108401 6.104108 3.321248 10.944200 6.143618 36 H 6.966860 8.969677 3.350734 7.705713 8.273175 37 H 6.967401 9.163711 4.068525 5.637038 8.189668 38 H 8.153253 10.391081 5.836386 3.486783 9.220606 39 H 6.658689 8.728013 4.893580 3.488468 7.533890 40 H 5.153508 7.237529 2.520651 5.648570 6.247116 41 H 4.114012 4.384578 4.988234 10.816152 4.448954 42 H 7.011321 6.010303 8.300428 14.993480 6.949081 43 H 6.632551 5.939067 7.431594 14.704122 6.858804 44 H 3.263232 3.972657 4.035483 10.906192 4.128665 45 H 2.518333 4.195767 2.731529 9.136608 3.753643 46 H 5.580332 6.866372 2.969375 9.614862 6.580049 47 H 6.621915 7.852565 3.465357 10.532040 7.697606 48 H 6.029983 6.830434 4.170219 11.310430 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755477 2.547806 1.560029 0.000000 15 C 5.826351 3.914166 2.550839 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483365 17 C 7.215637 4.762441 4.811308 3.914166 4.678144 18 C 6.677819 4.354929 4.269539 3.669999 4.344970 19 C 10.407860 8.932809 8.938986 8.923504 9.256198 20 C 7.403213 5.333020 5.288320 4.936962 5.476377 21 C 8.391739 6.365243 6.524821 6.143529 6.766204 22 C 9.277772 7.445261 7.594946 7.343104 7.880554 23 C 9.278742 7.635896 7.630111 7.537702 7.919531 24 C 8.396161 6.804042 6.609791 6.600684 6.860328 25 C 7.412544 5.606931 5.352695 5.237721 5.549611 26 C 3.204919 2.506327 1.524002 2.531157 3.007154 27 C 3.587854 3.567805 2.536758 3.624012 3.676449 28 C 4.217593 4.697862 3.806900 4.769330 4.685510 29 C 4.521870 5.053485 4.347885 5.121483 5.139294 30 C 4.218860 4.367512 3.843107 4.414575 4.681710 31 C 3.563536 3.090530 2.553902 3.112151 3.644761 32 H 3.131930 4.459646 5.181405 6.616775 7.566019 33 H 1.081521 2.857832 3.534900 4.811600 5.839048 34 H 4.335955 2.641026 1.931134 2.514722 3.078174 35 H 4.880571 2.763630 2.165413 1.093049 2.160093 36 H 8.138732 5.719278 5.869328 4.950119 5.679199 37 H 8.627251 6.511646 6.807044 6.303958 7.043404 38 H 10.116542 8.304740 8.554906 8.274614 8.861845 39 H 8.650882 7.269050 6.959447 7.081229 7.203123 40 H 6.859334 5.126784 4.640961 4.613301 4.772136 41 H 3.896893 3.818956 2.739077 3.875386 3.820019 42 H 5.345486 6.098431 5.430804 6.173394 6.108628 43 H 4.874339 5.044108 4.688132 5.085064 5.398927 44 H 2.738727 1.091277 2.188682 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764583 4.187953 46 H 5.997291 4.197186 2.769112 2.164535 1.091942 47 H 6.785939 4.711034 3.502245 2.169954 1.092060 48 H 5.787808 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722535 1.400321 26 C 3.861078 6.236531 5.759898 10.323068 6.779284 27 C 4.887445 7.253958 6.587897 10.602157 7.421270 28 C 6.137512 8.538922 7.937883 11.949949 8.802694 29 C 6.574840 8.974087 8.561758 12.972705 9.575966 30 C 5.854060 8.178068 7.946995 12.753228 9.093312 31 C 4.505957 6.812644 6.585396 11.492644 7.752478 32 H 6.796831 8.031584 7.134208 9.002386 7.239961 33 H 5.689147 7.595950 7.198522 11.306312 8.075348 34 H 2.495763 4.251781 3.235774 7.130273 3.835116 35 H 2.120692 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735481 2.724586 4.588732 2.160623 38 H 6.862042 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775726 4.026674 2.685353 4.598117 2.150420 41 H 4.926012 7.182855 6.340638 9.870751 6.988755 42 H 7.640073 10.040858 9.639956 13.998109 10.649513 43 H 6.487425 8.717773 8.630202 13.626598 9.850525 44 H 3.344545 5.071132 4.942032 9.817046 6.063126 45 H 2.570082 3.922068 3.504004 8.052607 4.427758 46 H 2.756713 4.791869 4.175185 8.555633 5.069988 47 H 2.695438 4.495011 4.396461 9.427633 5.581924 48 H 3.437629 5.711869 5.399780 10.230791 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039258 9.088207 9.051435 7.958908 6.743584 27 C 8.741850 9.660650 9.427673 8.221716 7.128742 28 C 10.123725 11.046639 10.796258 9.572102 8.499429 29 C 10.855941 11.877903 11.756393 10.590672 9.437930 30 C 10.305145 11.424346 11.464032 10.394463 9.156288 31 C 8.941869 10.082099 10.177187 9.156393 7.889058 32 H 8.037828 8.492105 8.202381 7.416452 6.900928 33 H 9.087103 10.060635 10.124566 9.229555 8.163898 34 H 5.159270 6.045105 5.876336 4.760274 3.578630 35 H 6.797741 8.069428 8.394876 7.546078 6.169954 36 H 2.925084 4.245388 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134844 8.768142 7.507086 6.515315 42 H 11.935329 12.947744 12.800225 11.615194 10.482599 43 H 11.012028 12.183267 12.308775 11.288460 10.018307 44 H 7.008957 8.169711 8.489832 7.733251 6.498576 45 H 5.362450 6.454190 6.740742 6.028590 4.845914 46 H 6.426898 7.412568 7.281953 6.126550 4.895072 47 H 6.781608 7.935103 8.076607 7.110914 5.798661 48 H 7.826551 8.927473 8.917200 7.806490 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469488 6.254181 7.026255 7.080651 33 H 3.040266 3.527264 3.895294 3.877565 3.430235 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969124 5.020735 4.064977 36 H 7.287525 8.327885 9.606345 10.008031 9.165497 37 H 8.326410 9.167687 10.531433 11.147422 10.472940 38 H 10.061825 10.679237 12.065379 12.865160 12.364982 39 H 8.196443 8.277206 9.579721 10.692826 10.636786 40 H 5.934645 6.204075 7.555337 8.545905 8.357369 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348273 3.695837 4.802792 5.519161 5.292185 47 H 4.008167 4.731922 5.658272 5.991891 5.437161 48 H 2.668164 3.178416 3.940006 4.283142 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974558 4.164679 0.000000 34 H 4.434888 4.950604 4.913427 0.000000 35 H 2.795594 7.125432 4.725427 3.519428 0.000000 36 H 7.804269 8.852289 8.521398 5.292204 5.201300 37 H 9.091303 8.502419 9.252799 5.688004 6.804477 38 H 11.009239 9.259696 10.901110 7.068906 8.938568 39 H 9.471143 7.452692 9.514695 5.040321 8.089232 40 H 7.146279 6.508832 7.576486 2.788293 5.628603 41 H 3.371775 5.127277 4.112867 3.184806 4.515874 42 H 3.388295 7.785686 4.639528 6.936893 6.027646 43 H 2.134419 7.874717 3.947439 6.557148 4.532981 44 H 2.797409 5.164553 2.698688 3.628768 2.582698 45 H 4.098317 4.601375 3.800509 2.523084 3.094025 46 H 4.289818 7.314875 6.172596 2.630107 3.062831 47 H 4.443122 8.542940 6.760339 3.901383 2.515376 48 H 3.113501 7.776566 5.645941 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293382 4.959748 4.301511 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869263 10.176435 7.457812 5.543109 42 H 11.070239 12.230518 13.939298 11.678451 9.571282 43 H 9.653210 11.094000 13.090600 11.585131 9.263803 44 H 5.957514 7.007643 8.972097 8.262036 6.071101 45 H 4.828181 5.471297 7.275480 6.600945 4.537717 46 H 5.804940 6.862508 8.440000 6.354695 4.010013 47 H 5.388615 6.970189 8.868778 7.527589 5.132636 48 H 6.710725 8.106135 9.919338 8.072236 5.681524 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552246 7.168349 6.065371 1.778310 0.000000 46 H 3.524317 6.482467 6.128965 4.755613 4.375891 47 H 4.896999 6.912708 6.021868 4.917780 4.847728 48 H 3.518094 5.185990 4.624888 4.443374 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119518377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000025 0.000010 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2262 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2035 60. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000152 -0.000003243 -0.000001474 2 9 -0.000000999 -0.000001421 -0.000000288 3 9 0.000001247 0.000003274 0.000001025 4 8 0.000000519 0.000000969 0.000000179 5 7 -0.000002235 0.000001059 0.000001052 6 7 -0.000002152 0.000001232 0.000001181 7 7 -0.000003265 0.000002266 0.000001999 8 7 0.000000627 -0.000000825 -0.000000482 9 7 0.000001158 0.000001233 0.000000105 10 6 -0.000002888 0.000002666 0.000002056 11 6 -0.000002631 0.000001266 0.000001361 12 6 -0.000001621 -0.000000276 0.000000374 13 6 -0.000000005 0.000000104 -0.000000129 14 6 0.000000657 -0.000001152 -0.000000698 15 6 0.000002050 -0.000000906 -0.000001031 16 6 0.000000209 -0.000001710 -0.000001126 17 6 0.000000163 -0.000003011 -0.000001417 18 6 0.000000421 -0.000001828 -0.000000521 19 6 0.000001420 0.000000567 0.000000215 20 6 0.000000674 -0.000001081 -0.000000667 21 6 0.000000128 -0.000001712 -0.000000963 22 6 0.000000133 -0.000001029 -0.000000582 23 6 0.000000815 0.000000152 -0.000000310 24 6 0.000001421 0.000000752 -0.000000221 25 6 0.000001055 0.000000256 -0.000000257 26 6 0.000000074 0.000000501 0.000000165 27 6 0.000000560 0.000001707 0.000000576 28 6 0.000000665 0.000002081 0.000000851 29 6 0.000000284 0.000001380 0.000000456 30 6 -0.000000387 0.000000228 0.000000218 31 6 -0.000000414 -0.000000262 0.000000208 32 1 -0.000003074 0.000003190 0.000002328 33 1 -0.000002728 0.000000904 0.000001302 34 1 0.000000615 0.000000592 0.000000183 35 1 0.000000143 -0.000001826 -0.000000860 36 1 -0.000000023 -0.000003691 -0.000001661 37 1 -0.000000412 -0.000002638 -0.000000998 38 1 -0.000000088 -0.000001596 -0.000000612 39 1 0.000001979 0.000001637 0.000000151 40 1 0.000001655 0.000000587 -0.000000245 41 1 0.000000993 0.000002299 0.000000676 42 1 0.000000268 0.000001783 0.000000693 43 1 -0.000000793 -0.000000370 0.000000048 44 1 -0.000001997 -0.000000963 0.000000183 45 1 -0.000001579 -0.000000625 0.000000274 46 1 0.000002497 -0.000000167 -0.000000855 47 1 0.000002516 -0.000001748 -0.000001540 48 1 0.000002196 -0.000000606 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000090 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -4.64D-11 DEPred=-1.37D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.39401477D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00001 0.00001 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00001 -0.00001 3.12109 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 0.00000 -0.00002 -0.00002 1.22658 D6 -0.89398 -0.00000 0.00000 -0.00002 -0.00002 -0.89401 D7 -2.99175 0.00000 0.00000 -0.00002 -0.00002 -2.99177 D8 0.00649 0.00000 0.00000 0.00001 0.00001 0.00649 D9 3.08404 0.00000 0.00000 0.00001 0.00001 3.08405 D10 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 -0.00001 -0.00001 -3.07848 D13 0.07125 0.00000 0.00000 -0.00001 -0.00001 0.07124 D14 -1.57554 0.00000 0.00000 -0.00000 -0.00000 -1.57554 D15 2.56947 0.00000 0.00000 0.00000 0.00000 2.56947 D16 0.51649 0.00000 0.00000 -0.00000 -0.00000 0.51649 D17 1.48811 -0.00000 0.00000 0.00000 0.00000 1.48812 D18 -0.65006 0.00000 0.00000 0.00000 0.00000 -0.65006 D19 -2.70304 -0.00000 0.00000 0.00000 0.00000 -2.70304 D20 -0.00323 -0.00000 0.00000 -0.00001 -0.00001 -0.00324 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00127 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00658 D27 -3.12776 0.00000 0.00000 0.00001 0.00001 -3.12775 D28 0.01251 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.521767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963152 7.944516 6.662012 2 9 0 -2.015793 10.801309 2.890799 3 9 0 2.345715 9.537563 -0.061209 4 8 0 1.107298 8.410597 4.436678 5 7 0 1.135686 11.166807 5.059069 6 7 0 2.180050 10.896431 5.867456 7 7 0 2.709506 12.546052 4.417474 8 7 0 -0.482225 7.355808 6.490063 9 7 0 3.711477 4.228950 12.043244 10 6 0 3.096640 11.747688 5.447557 11 6 0 1.470284 12.146258 4.199440 12 6 0 -0.086447 10.391501 5.136541 13 6 0 -0.045269 9.172122 4.180290 14 6 0 -1.329649 8.305980 4.364294 15 6 0 -1.301575 7.077286 3.445345 16 6 0 -1.462150 7.859041 5.796978 17 6 0 -2.194881 7.254520 8.033967 18 6 0 -0.875727 7.013187 7.768932 19 6 0 2.937671 4.701920 11.323446 20 6 0 0.107751 6.425903 8.697056 21 6 0 -0.142648 6.375306 10.074509 22 6 0 0.779760 5.807964 10.939366 23 6 0 1.975784 5.288859 10.429617 24 6 0 2.242310 5.341878 9.057300 25 6 0 1.310356 5.908300 8.200343 26 6 0 0.058543 9.665423 2.742077 27 6 0 1.172706 9.356776 1.962728 28 6 0 1.261815 9.847918 0.669262 29 6 0 0.281010 10.645976 0.102865 30 6 0 -0.835391 10.960082 0.871457 31 6 0 -0.924251 10.467968 2.162721 32 1 0 4.075295 11.798922 5.903043 33 1 0 0.787115 12.529961 3.453962 34 1 0 0.981000 7.981499 5.302103 35 1 0 -2.195647 8.925385 4.117031 36 1 0 -2.751515 7.049284 8.936238 37 1 0 -1.056540 6.797031 10.478904 38 1 0 0.584890 5.771883 12.005122 39 1 0 3.171433 4.938620 8.670687 40 1 0 1.506016 5.947061 7.135048 41 1 0 1.964441 8.741280 2.369769 42 1 0 0.393630 11.009130 -0.911507 43 1 0 -1.635845 11.580392 0.485851 44 1 0 -0.933714 11.037843 4.901454 45 1 0 -0.172690 10.050761 6.169877 46 1 0 -0.412694 6.478408 3.654088 47 1 0 -2.188590 6.461762 3.609453 48 1 0 -1.281148 7.383899 2.397159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825018 0.000000 3 F 8.713413 5.416102 0.000000 4 O 4.662392 4.225984 4.799450 0.000000 5 N 5.454636 3.842759 5.507799 2.825751 0.000000 6 N 5.983113 5.145351 6.084656 3.062236 1.348069 7 N 7.641409 5.263394 5.407583 4.435023 2.188806 8 N 2.555610 5.213254 7.461666 2.802776 4.380536 9 N 9.344184 12.639810 13.287757 9.062438 10.175818 10 C 7.256728 5.793928 5.982896 4.014416 2.081751 11 C 6.585913 3.959060 5.071962 3.760744 1.345452 12 C 4.073111 2.988925 5.801830 2.416364 1.449383 13 C 4.022437 2.863565 4.882690 1.405014 2.479047 14 C 2.842269 2.978028 5.883041 2.440265 3.839911 15 C 3.722885 3.832229 5.625976 2.926282 5.026781 16 C 1.734531 4.172450 7.185793 2.959171 4.270197 17 C 1.717148 6.250117 9.558304 5.018106 5.937061 18 C 2.539683 6.280589 8.835229 4.121779 5.351794 19 C 8.189207 11.526009 12.383224 8.033189 9.180650 20 C 3.984725 7.574050 9.560237 4.805094 6.063644 21 C 4.697106 8.643139 10.905256 6.122901 7.053173 22 C 6.072068 9.875629 11.720699 7.011843 7.963780 23 C 6.755772 10.156455 11.324565 6.812844 8.006175 24 C 6.293486 9.271600 10.038012 5.661753 7.151243 25 C 4.977500 7.949595 9.082772 4.524146 6.127806 26 C 5.240043 2.369646 3.620210 2.355026 2.963586 27 C 6.417403 3.621397 2.346265 2.649521 3.586768 28 C 7.575376 4.072701 1.343409 4.035243 4.585387 29 C 7.800313 3.615524 2.349150 4.945868 5.056253 30 C 6.866697 2.344419 3.607334 4.794237 4.632922 31 C 5.546940 1.353764 4.062536 3.678430 3.622230 32 H 8.060534 6.868056 6.608895 4.737085 3.123005 33 H 6.736646 3.340910 4.872382 4.247047 2.134493 34 H 4.172176 4.769327 5.748817 0.974185 3.198309 35 H 2.833389 2.248351 6.201325 3.358069 4.124219 36 H 2.453230 7.153063 10.636134 6.081912 6.862709 37 H 4.418208 8.633293 11.409638 6.617725 7.299001 38 H 6.771836 10.729844 12.762335 8.032252 8.812278 39 H 7.120626 9.730649 9.903439 5.851676 7.481869 40 H 4.918034 7.347144 8.085971 3.675485 5.629617 41 H 6.583263 4.511924 2.586328 2.261892 3.715151 42 H 8.832781 4.506222 2.588272 5.988721 6.018578 43 H 7.288779 2.556386 4.508353 5.760335 5.363465 44 H 4.097177 2.295556 6.134617 3.359191 2.079396 45 H 3.530601 3.835714 6.740339 2.707856 2.047267 46 H 4.207363 4.673330 5.547133 2.579957 5.133472 47 H 3.480894 4.402044 6.595016 3.917286 5.940508 48 H 4.618701 3.530167 4.882210 3.304303 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473405 6.435946 0.000000 9 N 9.216340 11.328306 7.629037 0.000000 10 C 1.319505 1.359532 5.760530 10.020606 0.000000 11 C 2.201843 1.320244 5.657531 11.368024 2.088464 12 C 2.434379 3.602291 3.347252 10.005190 3.473905 13 C 3.282044 4.362161 2.970686 10.018690 4.255713 14 C 4.613883 5.856263 2.477872 10.049945 5.710590 15 C 5.707381 6.851365 3.165315 10.352178 6.720551 16 C 4.743029 6.424470 1.301486 8.885934 6.002186 17 C 6.090756 8.070461 2.308049 7.753286 7.407987 18 C 5.294617 7.395861 1.381209 6.860333 6.601817 19 C 8.289377 10.453464 6.488482 1.157837 9.175740 20 C 5.682137 7.908235 2.466498 5.386132 6.914774 21 C 6.598089 8.843920 3.731615 4.830843 7.795137 22 C 7.319671 9.573966 4.876959 3.508104 8.414763 23 C 7.231867 9.452569 5.082733 2.596119 8.233695 24 C 6.405625 8.581747 4.250848 3.508977 7.402333 25 C 5.574959 7.767076 2.869439 4.832545 6.698290 26 C 3.972929 4.258237 4.435555 11.375891 4.570063 27 C 4.316501 4.308017 5.219141 11.591237 4.643491 28 C 5.381799 4.839920 6.567648 12.920569 5.459652 29 C 6.074504 5.303182 7.225236 13.982811 6.140624 30 C 5.835833 5.258881 6.684628 13.812711 6.084560 31 C 4.852353 4.754633 5.348535 12.571399 5.347466 32 H 2.099455 2.151859 6.391935 9.753918 1.080675 33 H 3.230116 2.150396 6.131965 12.297742 3.149647 34 H 3.202214 4.960388 1.985891 8.184139 4.322184 35 H 5.108398 6.104099 3.321246 10.944199 6.143614 36 H 6.966943 8.969752 3.350733 7.705715 8.273259 37 H 6.967499 9.163802 4.068529 5.637037 8.189772 38 H 8.153310 10.391138 5.836388 3.486782 9.220672 39 H 6.658562 8.727899 4.893580 3.488470 7.533762 40 H 5.153385 7.237422 2.520650 5.648571 6.246999 41 H 4.113998 4.384577 4.988239 10.816163 4.448948 42 H 7.011301 6.010279 8.300429 14.993483 6.949059 43 H 6.632536 5.939043 7.431589 14.704112 6.858784 44 H 3.263232 3.972654 4.035456 10.906145 4.128663 45 H 2.518333 4.195766 2.731502 9.136557 3.753642 46 H 5.580344 6.866381 2.969413 9.614926 6.580066 47 H 6.621924 7.852568 3.465388 10.532098 7.697616 48 H 6.029986 6.830433 4.170244 11.310481 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755474 2.547806 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434292 2.956703 2.519010 1.506616 2.483365 17 C 7.215686 4.762481 4.811326 3.914166 4.678126 18 C 6.677833 4.354934 4.269545 3.670002 4.344981 19 C 10.407826 8.932772 8.938977 8.923511 9.256243 20 C 7.403209 5.333006 5.288318 4.936966 5.476401 21 C 8.391773 6.365258 6.524835 6.143535 6.766218 22 C 9.277790 7.445261 7.594955 7.343110 7.880577 23 C 9.278715 7.635863 7.630103 7.537708 7.919571 24 C 8.396095 6.803981 6.609767 6.600689 6.860379 25 C 7.412483 5.606873 5.352670 5.237725 5.549659 26 C 3.204912 2.506325 1.524001 2.531156 3.007152 27 C 3.587846 3.567801 2.536758 3.624013 3.676451 28 C 4.217580 4.697858 3.806899 4.769331 4.685510 29 C 4.521852 5.053482 4.347885 5.121483 5.139290 30 C 4.218841 4.367510 3.843107 4.414574 4.681702 31 C 3.563521 3.090529 2.553902 3.112148 3.644753 32 H 3.131930 4.459647 5.181409 6.616782 7.566033 33 H 1.081521 2.857831 3.534898 4.811592 5.839038 34 H 4.335952 2.641016 1.931133 2.514730 3.078197 35 H 4.880560 2.763625 2.165412 1.093049 2.160093 36 H 8.138795 5.719327 5.869349 4.950117 5.679174 37 H 8.627324 6.511693 6.807075 6.303965 7.043404 38 H 10.116582 8.304756 8.554924 8.274621 8.861863 39 H 8.650780 7.268967 6.959409 7.081233 7.203186 40 H 6.859235 5.126697 4.640916 4.613304 4.772199 41 H 3.896891 3.818952 2.739077 3.875389 3.820026 42 H 5.345468 6.098428 5.430803 6.173393 6.108623 43 H 4.874319 5.044107 4.688132 5.085062 5.398917 44 H 2.738725 1.091277 2.188682 2.812185 4.235751 45 H 3.312566 1.091479 2.178692 2.764588 4.187960 46 H 5.997294 4.197189 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169955 1.092061 48 H 5.787802 4.239952 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715912 3.024647 2.501996 3.721348 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315582 5.195903 4.264231 1.438282 2.790015 24 C 5.539751 4.939036 3.765013 2.455298 2.420998 25 C 4.155520 3.758547 2.487137 3.722537 1.400320 26 C 3.861080 6.236543 5.759903 10.323063 6.779284 27 C 4.887448 7.253969 6.587905 10.602161 7.421275 28 C 6.137514 8.538931 7.937890 11.949955 8.802700 29 C 6.574841 8.974096 8.561763 12.972706 9.575968 30 C 5.854062 8.178078 7.946997 12.753221 9.093311 31 C 4.505959 6.812656 6.585399 11.492634 7.752475 32 H 6.796853 8.031658 7.134243 9.002355 7.239976 33 H 5.689149 7.595988 7.198529 11.306277 8.075340 34 H 2.495772 4.251800 3.235786 7.130272 3.835121 35 H 2.120691 4.258424 4.328403 9.804133 5.703480 36 H 3.489001 1.079841 2.209635 6.601191 2.936191 37 H 4.817969 2.735477 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649682 2.673029 3.405687 39 H 6.185237 5.879297 4.636431 2.673537 3.405709 40 H 3.775727 4.026679 2.685356 4.598118 2.150420 41 H 4.926015 7.182865 6.340648 9.870762 6.988765 42 H 7.640075 10.040866 9.639961 13.998111 10.649516 43 H 6.487426 8.717783 8.630203 13.626588 9.850522 44 H 3.344547 5.071165 4.942029 9.817002 6.063105 45 H 2.570097 3.922123 3.504011 8.052559 4.427739 46 H 2.756715 4.791855 4.175203 8.555694 5.070024 47 H 2.695434 4.494978 4.396469 9.427687 5.581951 48 H 3.437628 5.711852 5.399791 10.230838 6.521925 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039273 9.088218 9.051431 7.958890 6.743565 27 C 8.741871 9.660668 9.427677 8.221704 7.128728 28 C 10.123745 11.046658 10.796263 9.572092 8.499418 29 C 10.855957 11.877916 11.756393 10.590660 9.437917 30 C 10.305155 11.424353 11.464026 10.394445 9.156271 31 C 8.941878 10.082103 10.177178 9.156372 7.889038 32 H 8.037896 8.492154 8.202362 7.416373 6.900862 33 H 9.087127 10.060646 10.124538 9.229493 8.163842 34 H 5.159293 6.045122 5.876335 4.760253 3.578606 35 H 6.797739 8.069425 8.394874 7.546075 6.169951 36 H 2.925081 4.245386 5.260859 5.279033 4.282778 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330706 9.134868 8.768152 7.507078 6.515304 42 H 11.935345 12.947757 12.800227 11.615183 10.482588 43 H 11.012035 12.183270 12.308767 11.288441 10.018289 44 H 7.008961 8.169701 8.489793 7.733189 6.498517 45 H 5.362463 6.454186 6.740700 6.028517 4.845843 46 H 6.426924 7.412605 7.282008 6.126618 4.895136 47 H 6.781615 7.935123 8.076654 7.110981 5.798725 48 H 7.826567 8.927498 8.917241 7.806542 6.524587 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469477 6.254162 7.026233 7.080631 33 H 3.040259 3.527260 3.895285 3.877550 3.430215 34 H 3.200041 3.616568 5.002558 5.884004 5.639313 35 H 2.742176 4.021557 4.969127 5.020737 4.064977 36 H 7.287540 8.327897 9.606355 10.008042 9.165510 37 H 8.326438 9.167720 10.531465 11.147449 10.472962 38 H 10.061844 10.679263 12.065405 12.865180 12.364995 39 H 8.196412 8.277181 9.579699 10.692803 10.636758 40 H 5.934610 6.204043 7.555310 8.545879 8.357341 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965438 4.031946 45 H 3.457133 4.471220 5.688208 6.113000 5.416576 46 H 3.348267 3.695835 4.802787 5.519152 5.292174 47 H 4.008165 4.731925 5.658274 5.991889 5.437155 48 H 2.668163 3.178423 3.940009 4.283138 3.913509 31 32 33 34 35 31 C 0.000000 32 H 6.384113 0.000000 33 H 2.974540 4.164678 0.000000 34 H 4.434888 4.950607 4.913423 0.000000 35 H 2.795593 7.125431 4.725410 3.519432 0.000000 36 H 7.804283 8.852382 8.521449 5.292224 5.201298 37 H 9.091325 8.502537 9.252857 5.688041 6.804475 38 H 11.009250 9.259778 10.901140 7.068930 8.938565 39 H 9.471111 7.452554 9.514603 5.040285 8.089229 40 H 7.146247 6.508710 7.576397 2.788238 5.628602 41 H 3.371775 5.127270 4.112867 3.184808 4.515878 42 H 3.388295 7.785661 4.639512 6.936894 6.027648 43 H 2.134419 7.874696 3.947416 6.557148 4.532980 44 H 2.797411 5.164551 2.698685 3.628759 2.582687 45 H 4.098318 4.601374 3.800508 2.523069 3.094027 46 H 4.289809 7.314896 6.172591 2.630136 3.062831 47 H 4.443115 8.542955 6.760328 3.901405 2.515378 48 H 3.113490 7.776575 5.645928 3.730032 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305730 0.000000 38 H 4.709713 2.464662 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959514 2.479668 0.000000 41 H 8.259637 8.869301 10.176468 7.457789 5.543077 42 H 11.070249 12.230545 13.939320 11.678430 9.571259 43 H 9.653223 11.094019 13.090609 11.585102 9.263776 44 H 5.957557 7.007676 8.972101 8.261953 6.071021 45 H 4.828246 5.471349 7.275493 6.600847 4.537616 46 H 5.804919 6.862519 8.440031 6.354776 4.010095 47 H 5.388572 6.970172 8.868787 7.527675 5.132724 48 H 6.710701 8.106138 9.919357 8.072300 5.681583 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962649 4.503876 0.000000 45 H 4.552240 7.168347 6.065373 1.778310 0.000000 46 H 3.524320 6.482458 6.128953 4.755610 4.375900 47 H 4.897007 6.912705 6.021859 4.917774 4.847735 48 H 3.518107 5.185986 4.624874 4.443367 4.751235 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116276883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000026 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000001 -0.000003292 -0.000001409 2 9 -0.000001098 -0.000001288 -0.000000269 3 9 0.000001190 0.000003280 0.000001109 4 8 0.000000396 0.000000858 0.000000580 5 7 -0.000002392 0.000000474 0.000001015 6 7 -0.000002393 0.000002151 0.000001872 7 7 -0.000003108 0.000002648 0.000002264 8 7 0.000000733 -0.000001185 -0.000000978 9 7 0.000001307 0.000001183 0.000000152 10 6 -0.000002517 0.000001925 0.000001423 11 6 -0.000002755 0.000001376 0.000001406 12 6 -0.000001237 -0.000000351 0.000000207 13 6 -0.000000268 -0.000000027 0.000000354 14 6 0.000000710 -0.000001108 -0.000000678 15 6 0.000002048 -0.000000938 -0.000001002 16 6 0.000000636 -0.000001621 -0.000000528 17 6 -0.000000054 -0.000002792 -0.000001073 18 6 0.000000461 -0.000001499 -0.000001473 19 6 0.000000830 0.000000832 -0.000000214 20 6 0.000000470 -0.000001091 -0.000000547 21 6 0.000000078 -0.000001603 -0.000000540 22 6 0.000000359 -0.000001167 -0.000000523 23 6 0.000001005 0.000000075 -0.000000091 24 6 0.000001357 0.000000761 -0.000000214 25 6 0.000001582 -0.000000119 -0.000000444 26 6 0.000000066 0.000000442 0.000000150 27 6 0.000000654 0.000001630 0.000000576 28 6 0.000000751 0.000002159 0.000000477 29 6 0.000000096 0.000001460 0.000000669 30 6 -0.000000329 0.000000179 0.000000188 31 6 -0.000000413 -0.000000270 -0.000000234 32 1 -0.000003077 0.000003185 0.000002377 33 1 -0.000002785 0.000001052 0.000001212 34 1 0.000000491 0.000000709 -0.000000137 35 1 0.000000180 -0.000001998 -0.000000907 36 1 -0.000000048 -0.000003705 -0.000001500 37 1 -0.000000444 -0.000002532 -0.000001017 38 1 -0.000000124 -0.000001523 -0.000000678 39 1 0.000001911 0.000001636 0.000000127 40 1 0.000001591 0.000000607 -0.000000235 41 1 0.000001009 0.000002270 0.000000731 42 1 0.000000299 0.000001763 0.000000709 43 1 -0.000000777 -0.000000413 0.000000101 44 1 -0.000001986 -0.000001000 0.000000217 45 1 -0.000001729 -0.000000663 0.000000135 46 1 0.000002515 -0.000000160 -0.000000846 47 1 0.000002588 -0.000001701 -0.000001540 48 1 0.000002224 -0.000000610 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000116 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= 3.73D-11 DEPred=-4.52D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04566 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.97326581D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48133 0.51867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.944198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.944550 6.662023 2 9 0 -2.015800 10.801299 2.890785 3 9 0 2.345725 9.537562 -0.061203 4 8 0 1.107300 8.410614 4.436687 5 7 0 1.135669 11.166820 5.059076 6 7 0 2.180025 10.896449 5.867475 7 7 0 2.709494 12.546062 4.417488 8 7 0 -0.482224 7.355801 6.490059 9 7 0 3.711473 4.228914 12.043225 10 6 0 3.096620 11.747702 5.447577 11 6 0 1.470274 12.146267 4.199446 12 6 0 -0.086462 10.391510 5.136537 13 6 0 -0.045271 9.172128 4.180291 14 6 0 -1.329645 8.305976 4.364292 15 6 0 -1.301554 7.077277 3.445351 16 6 0 -1.462147 7.859045 5.796978 17 6 0 -2.194870 7.254554 8.033978 18 6 0 -0.875722 7.013197 7.768933 19 6 0 2.937667 4.701892 11.323431 20 6 0 0.107754 6.425904 8.697054 21 6 0 -0.142630 6.375329 10.074510 22 6 0 0.779775 5.807977 10.939364 23 6 0 1.975782 5.288841 10.429607 24 6 0 2.242295 5.341839 9.057286 25 6 0 1.310343 5.908270 8.200332 26 6 0 0.058543 9.665424 2.742076 27 6 0 1.172710 9.356779 1.962732 28 6 0 1.261821 9.847915 0.669264 29 6 0 0.281013 10.645965 0.102859 30 6 0 -0.835392 10.960068 0.871446 31 6 0 -0.924254 10.467960 2.162712 32 1 0 4.075271 11.798938 5.903072 33 1 0 0.787111 12.529968 3.453960 34 1 0 0.980998 7.981509 5.302108 35 1 0 -2.195648 8.925372 4.117021 36 1 0 -2.751499 7.049332 8.936255 37 1 0 -1.056509 6.797079 10.478911 38 1 0 0.584917 5.771913 12.005122 39 1 0 3.171404 4.938557 8.670667 40 1 0 1.505991 5.947014 7.135035 41 1 0 1.964447 8.741289 2.369778 42 1 0 0.393635 11.009115 -0.911514 43 1 0 -1.635848 11.580372 0.485835 44 1 0 -0.933730 11.037849 4.901441 45 1 0 -0.172715 10.050772 6.169874 46 1 0 -0.412670 6.478409 3.654104 47 1 0 -2.188564 6.461747 3.609457 48 1 0 -1.281123 7.383884 2.397163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825008 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662384 4.225984 4.799451 0.000000 5 N 5.454604 3.842765 5.507810 2.825747 0.000000 6 N 5.983074 5.145355 6.084674 3.062233 1.348069 7 N 7.641377 5.263404 5.407594 4.435012 2.188806 8 N 2.555611 5.213260 7.461662 2.802775 4.380542 9 N 9.344183 12.639820 13.287746 9.062436 10.175836 10 C 7.256690 5.793936 5.982910 4.014405 2.081751 11 C 6.585885 3.959071 5.071970 3.760736 1.345452 12 C 4.073082 2.988925 5.801833 2.416363 1.449382 13 C 4.022426 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883039 2.440264 3.839911 15 C 3.722904 3.832235 5.625972 2.926279 5.026780 16 C 1.734530 4.172451 7.185791 2.959168 4.270190 17 C 1.717148 6.250112 9.558299 5.018097 5.937033 18 C 2.539683 6.280591 8.835223 4.121773 5.351785 19 C 8.189206 11.526019 12.383214 8.033187 9.180666 20 C 3.984725 7.574056 9.560230 4.805090 6.063644 21 C 4.697106 8.643140 10.905242 6.122888 7.053156 22 C 6.072068 9.875633 11.720686 7.011832 7.963771 23 C 6.755771 10.156463 11.324556 6.812841 8.006187 24 C 6.293485 9.271613 10.038010 5.661760 7.151274 25 C 4.977499 7.949607 9.082772 4.524154 6.127834 26 C 5.240035 2.369646 3.620210 2.355026 2.963592 27 C 6.417398 3.621397 2.346265 2.649521 3.586776 28 C 7.575372 4.072701 1.343409 4.035244 4.585398 29 C 7.800308 3.615524 2.349150 4.945868 5.056264 30 C 6.866691 2.344419 3.607334 4.794238 4.632933 31 C 5.546932 1.353764 4.062536 3.678430 3.622238 32 H 8.060493 6.868063 6.608912 4.737074 3.123005 33 H 6.736625 3.340924 4.872385 4.247041 2.134493 34 H 4.172165 4.769328 5.748816 0.974185 3.198311 35 H 2.833389 2.248355 6.201322 3.358069 4.124224 36 H 2.453231 7.153056 10.636129 6.081902 6.862675 37 H 4.418209 8.633288 11.409620 6.617705 7.298965 38 H 6.771837 10.729845 12.762318 8.032237 8.812259 39 H 7.120625 9.730666 9.903442 5.851691 7.481917 40 H 4.918031 7.347159 8.085977 3.675508 5.629664 41 H 6.583258 4.511924 2.586328 2.261893 3.715157 42 H 8.832777 4.506222 2.588272 5.988721 6.018590 43 H 7.288773 2.556385 4.508353 5.760336 5.363475 44 H 4.097152 2.295554 6.134616 3.359191 2.079397 45 H 3.530561 3.835711 6.740344 2.707858 2.047267 46 H 4.207381 4.673335 5.547131 2.579953 5.133468 47 H 3.480924 4.402051 6.595010 3.917284 5.940508 48 H 4.618719 3.530175 4.882204 3.304300 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473406 6.435947 0.000000 9 N 9.216357 11.328317 7.629035 0.000000 10 C 1.319505 1.359532 5.760528 10.020618 0.000000 11 C 2.201843 1.320244 5.657536 11.368039 2.088464 12 C 2.434378 3.602291 3.347264 10.005210 3.473905 13 C 3.282045 4.362158 2.970690 10.018693 4.255711 14 C 4.613880 5.856262 2.477869 10.049940 5.710587 15 C 5.707377 6.851362 3.165300 10.352152 6.720544 16 C 4.743017 6.424462 1.301486 8.885932 6.002174 17 C 6.090717 8.070430 2.308050 7.753286 7.407949 18 C 5.294599 7.395847 1.381209 6.860332 6.601797 19 C 8.289391 10.453473 6.488480 1.157837 9.175749 20 C 5.682130 7.908228 2.466498 5.386131 6.914764 21 C 6.598060 8.843894 3.731614 4.830843 7.795104 22 C 7.319652 9.573947 4.876958 3.508105 8.414739 23 C 7.231876 9.452574 5.082731 2.596118 8.233698 24 C 6.405659 8.581773 4.250847 3.508976 7.402362 25 C 5.574989 7.767098 2.869439 4.832544 6.698314 26 C 3.972937 4.258242 4.435556 11.375892 4.570068 27 C 4.316513 4.308023 5.219138 11.591232 4.643499 28 C 5.381814 4.839932 6.567646 12.920563 5.459666 29 C 6.074519 5.303198 7.225235 13.982808 6.140641 30 C 5.835845 5.258898 6.684629 13.812713 6.084575 31 C 4.852362 4.754645 5.348537 12.571404 5.347476 32 H 2.099454 2.151859 6.391930 9.753926 1.080675 33 H 3.230116 2.150396 6.131974 12.297758 3.149647 34 H 3.202215 4.960383 1.985889 8.184138 4.322179 35 H 5.108400 6.104105 3.321247 10.944199 6.143616 36 H 6.966897 8.969713 3.350733 7.705714 8.273213 37 H 6.967447 9.163756 4.068527 5.637038 8.189717 38 H 8.153278 10.391107 5.836387 3.486782 9.220635 39 H 6.658619 8.727945 4.893580 3.488468 7.533815 40 H 5.153439 7.237466 2.520650 5.648570 6.247047 41 H 4.114009 4.384576 4.988234 10.816154 4.448952 42 H 7.011317 6.010297 8.300428 14.993479 6.949077 43 H 6.632548 5.939062 7.431591 14.704116 6.858800 44 H 3.263232 3.972656 4.035472 10.906171 4.128665 45 H 2.518332 4.195767 2.731516 9.136585 3.753642 46 H 5.580337 6.866373 2.969393 9.614891 6.580054 47 H 6.621918 7.852566 3.465371 10.532066 7.697609 48 H 6.029985 6.830433 4.170231 11.310454 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550161 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434287 2.956699 2.519008 1.506616 2.483365 17 C 7.215662 4.762462 4.811317 3.914166 4.678134 18 C 6.677825 4.354933 4.269542 3.670000 4.344975 19 C 10.407839 8.932791 8.938981 8.923507 9.256219 20 C 7.403208 5.333014 5.288319 4.936964 5.476388 21 C 8.391755 6.365252 6.524828 6.143532 6.766209 22 C 9.277780 7.445263 7.594951 7.343107 7.880564 23 C 9.278725 7.635880 7.630106 7.537704 7.919550 24 C 8.396122 6.804011 6.609777 6.600686 6.860352 25 C 7.412508 5.606902 5.352681 5.237722 5.549634 26 C 3.204917 2.506327 1.524001 2.531156 3.007152 27 C 3.587851 3.567804 2.536758 3.624011 3.676448 28 C 4.217589 4.697861 3.806900 4.769330 4.685508 29 C 4.521865 5.053484 4.347885 5.121482 5.139290 30 C 4.218856 4.367511 3.843107 4.414574 4.681705 31 C 3.563532 3.090530 2.553902 3.112149 3.644757 32 H 3.131930 4.459647 5.181406 6.616776 7.566024 33 H 1.081521 2.857831 3.534898 4.811597 5.839044 34 H 4.335950 2.641021 1.931133 2.514726 3.078185 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138764 5.719304 5.869338 4.950118 5.679186 37 H 8.627289 6.511672 6.807060 6.303961 7.043403 38 H 10.116562 8.304750 8.554916 8.274618 8.861853 39 H 8.650824 7.269008 6.959426 7.081230 7.203153 40 H 6.859278 5.126738 4.640936 4.613301 4.772167 41 H 3.896891 3.818955 2.739077 3.875387 3.820020 42 H 5.345481 6.098430 5.430804 6.173393 6.108623 43 H 4.874335 5.044108 4.688132 5.085063 5.398921 44 H 2.738727 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997290 4.197188 2.769111 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195902 4.264231 1.438281 2.790014 24 C 5.539750 4.939035 3.765013 2.455297 2.420997 25 C 4.155519 3.758546 2.487137 3.722536 1.400320 26 C 3.861079 6.236537 5.759900 10.323064 6.779283 27 C 4.887446 7.253963 6.587900 10.602157 7.421271 28 C 6.137512 8.538926 7.937885 11.949949 8.802695 29 C 6.574840 8.974091 8.561760 12.972704 9.575966 30 C 5.854061 8.178073 7.946996 12.753224 9.093311 31 C 4.505958 6.812651 6.585398 11.492639 7.752476 32 H 6.796838 8.031615 7.134219 9.002360 7.239960 33 H 5.689149 7.595971 7.198526 11.306292 8.075343 34 H 2.495767 4.251789 3.235778 7.130271 3.835117 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817967 2.735479 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649682 2.673029 3.405687 39 H 6.185236 5.879295 4.636430 2.673537 3.405709 40 H 3.775726 4.026677 2.685355 4.598117 2.150420 41 H 4.926013 7.182859 6.340641 9.870753 6.988758 42 H 7.640074 10.040862 9.639957 13.998108 10.649513 43 H 6.487425 8.717779 8.630203 13.626592 9.850523 44 H 3.344548 5.071152 4.942033 9.817026 6.063118 45 H 2.570088 3.922095 3.504008 8.052586 4.427750 46 H 2.756714 4.791862 4.175193 8.555661 5.070004 47 H 2.695435 4.494994 4.396464 9.427657 5.581935 48 H 3.437629 5.711860 5.399785 10.230813 6.521912 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039265 9.088212 9.051432 7.958897 6.743573 27 C 8.741860 9.660658 9.427673 8.221707 7.128732 28 C 10.123734 11.046647 10.796258 9.572093 8.499421 29 C 10.855949 11.877909 11.756391 10.590663 9.437921 30 C 10.305151 11.424350 11.464028 10.394452 9.156277 31 C 8.941874 10.082102 10.177182 9.156381 7.889047 32 H 8.037855 8.492122 8.202361 7.416401 6.900884 33 H 9.087116 10.060641 10.124550 9.229520 8.163866 34 H 5.159280 6.045112 5.876334 4.760262 3.578616 35 H 6.797740 8.069427 8.394875 7.546076 6.169952 36 H 2.925081 4.245387 5.260857 5.279030 4.282776 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145560 1.083807 41 H 8.330692 9.134854 8.768144 7.507078 6.515306 42 H 11.935337 12.947750 12.800224 11.615185 10.482591 43 H 11.012033 12.183269 12.308771 11.288448 10.018296 44 H 7.008963 8.169710 8.489815 7.733221 6.498548 45 H 5.362459 6.454191 6.740723 6.028555 4.845879 46 H 6.426909 7.412585 7.281979 6.126582 4.895102 47 H 6.781609 7.935111 8.076629 7.110945 5.798692 48 H 7.826558 8.927484 8.917219 7.806514 6.524562 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469486 6.254177 7.026251 7.080647 33 H 3.040263 3.527261 3.895290 3.877560 3.430230 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064977 36 H 7.287533 8.327891 9.606350 10.008036 9.165504 37 H 8.326425 9.167703 10.531449 11.147436 10.472953 38 H 10.061835 10.679249 12.065391 12.865170 12.364989 39 H 8.196425 8.277190 9.579706 10.692811 10.636769 40 H 5.934624 6.204055 7.555319 8.545888 8.357352 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348269 3.695833 4.802787 5.519154 5.292178 47 H 4.008166 4.731922 5.658271 5.991889 5.437157 48 H 2.668163 3.178418 3.940006 4.283138 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974553 4.164678 0.000000 34 H 4.434888 4.950601 4.913423 0.000000 35 H 2.795594 7.125431 4.725422 3.519430 0.000000 36 H 7.804277 8.852330 8.521426 5.292213 5.201299 37 H 9.091316 8.502473 9.252831 5.688022 6.804477 38 H 11.009246 9.259731 10.901127 7.068917 8.938567 39 H 9.471125 7.452609 9.514642 5.040301 8.089230 40 H 7.146261 6.508759 7.576436 2.788262 5.628601 41 H 3.371775 5.127275 4.112865 3.184807 4.515876 42 H 3.388295 7.785681 4.639523 6.936893 6.027647 43 H 2.134419 7.874713 3.947433 6.557148 4.532981 44 H 2.797410 5.164553 2.698688 3.628764 2.582694 45 H 4.098317 4.601374 3.800509 2.523077 3.094025 46 H 4.289812 7.314881 6.172593 2.630121 3.062831 47 H 4.443118 8.542945 6.760335 3.901393 2.515377 48 H 3.113495 7.776570 5.645936 3.730020 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479668 0.000000 41 H 8.259630 8.869281 10.176450 7.457796 5.543088 42 H 11.070244 12.230532 13.939309 11.678436 9.571267 43 H 9.653217 11.094011 13.090606 11.585114 9.263786 44 H 5.957539 7.007665 8.972103 8.261994 6.071060 45 H 4.828213 5.471326 7.275490 6.600897 4.537666 46 H 5.804929 6.862512 8.440013 6.354734 4.010052 47 H 5.388593 6.970179 8.868780 7.527630 5.132679 48 H 6.710713 8.106136 9.919346 8.072266 5.681552 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524316 6.482460 6.128958 4.755612 4.375895 47 H 4.897001 6.912705 6.021863 4.917778 4.847730 48 H 3.518099 5.185986 4.624880 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118530882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000016 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2731. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000076 -0.000003273 -0.000001387 2 9 -0.000000958 -0.000001402 -0.000000328 3 9 0.000001251 0.000003269 0.000001032 4 8 0.000000534 0.000000946 0.000000246 5 7 -0.000002112 0.000000913 0.000001041 6 7 -0.000002303 0.000001480 0.000001288 7 7 -0.000003223 0.000002433 0.000002031 8 7 0.000000854 -0.000001027 -0.000000519 9 7 0.000001277 0.000001207 0.000000197 10 6 -0.000002833 0.000002392 0.000001945 11 6 -0.000002749 0.000001238 0.000001427 12 6 -0.000001436 -0.000000235 0.000000345 13 6 -0.000000085 0.000000043 0.000000013 14 6 0.000000660 -0.000001156 -0.000000770 15 6 0.000002050 -0.000000890 -0.000001011 16 6 0.000000220 -0.000001650 -0.000000935 17 6 0.000000080 -0.000002956 -0.000001387 18 6 0.000000361 -0.000001691 -0.000000828 19 6 0.000000871 0.000000838 -0.000000263 20 6 0.000000582 -0.000001075 -0.000000594 21 6 0.000000075 -0.000001682 -0.000000796 22 6 0.000000379 -0.000001172 -0.000000626 23 6 0.000001072 0.000000032 -0.000000140 24 6 0.000001431 0.000000730 0.000000047 25 6 0.000001279 0.000000124 -0.000000329 26 6 0.000000047 0.000000541 0.000000110 27 6 0.000000608 0.000001671 0.000000548 28 6 0.000000708 0.000002075 0.000000784 29 6 0.000000201 0.000001422 0.000000522 30 6 -0.000000386 0.000000206 0.000000263 31 6 -0.000000499 -0.000000202 0.000000100 32 1 -0.000003048 0.000003187 0.000002339 33 1 -0.000002750 0.000000957 0.000001271 34 1 0.000000519 0.000000609 0.000000128 35 1 0.000000159 -0.000001871 -0.000000881 36 1 -0.000000007 -0.000003684 -0.000001634 37 1 -0.000000430 -0.000002627 -0.000001021 38 1 -0.000000135 -0.000001580 -0.000000657 39 1 0.000001919 0.000001694 0.000000130 40 1 0.000001638 0.000000621 -0.000000266 41 1 0.000000997 0.000002273 0.000000687 42 1 0.000000284 0.000001786 0.000000681 43 1 -0.000000768 -0.000000380 0.000000065 44 1 -0.000002032 -0.000000976 0.000000172 45 1 -0.000001647 -0.000000660 0.000000267 46 1 0.000002529 -0.000000181 -0.000000838 47 1 0.000002535 -0.000001724 -0.000001531 48 1 0.000002203 -0.000000593 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001385 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 0.000000071 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 3.46D-11 DEPred=-3.94D-11 R=-8.76D-01 Trust test=-8.76D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.10305024D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 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0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 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-0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000045 0.000004 NO Predicted change in Energy=-3.623782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963161 7.944497 6.662004 2 9 0 -2.015788 10.801323 2.890807 3 9 0 2.345701 9.537552 -0.061218 4 8 0 1.107291 8.410587 4.436671 5 7 0 1.135698 11.166792 5.059073 6 7 0 2.180058 10.896407 5.867462 7 7 0 2.709529 12.546026 4.417483 8 7 0 -0.482228 7.355811 6.490062 9 7 0 3.711490 4.228991 12.043251 10 6 0 3.096655 11.747658 5.447565 11 6 0 1.470304 12.146242 4.199447 12 6 0 -0.086441 10.391495 5.136542 13 6 0 -0.045272 9.172118 4.180288 14 6 0 -1.329655 8.305982 4.364293 15 6 0 -1.301591 7.077291 3.445340 16 6 0 -1.462156 7.859039 5.796975 17 6 0 -2.194889 7.254503 8.033960 18 6 0 -0.875732 7.013182 7.768928 19 6 0 2.937680 4.701952 11.323451 20 6 0 0.107749 6.425906 8.697054 21 6 0 -0.142664 6.375282 10.074503 22 6 0 0.779748 5.807948 10.939363 23 6 0 1.975790 5.288880 10.429620 24 6 0 2.242331 5.341927 9.057307 25 6 0 1.310373 5.908340 8.200347 26 6 0 0.058539 9.665423 2.742076 27 6 0 1.172697 9.356769 1.962723 28 6 0 1.261806 9.847913 0.669258 29 6 0 0.281005 10.645981 0.102865 30 6 0 -0.835391 10.960093 0.871462 31 6 0 -0.924251 10.467977 2.162725 32 1 0 4.075310 11.798883 5.903052 33 1 0 0.787139 12.529953 3.453968 34 1 0 0.980993 7.981490 5.302097 35 1 0 -2.195652 8.925394 4.117034 36 1 0 -2.751524 7.049260 8.936228 37 1 0 -1.056571 6.796978 10.478895 38 1 0 0.584865 5.771847 12.005116 39 1 0 3.171468 4.938698 8.670698 40 1 0 1.506045 5.947121 7.135055 41 1 0 1.964429 8.741265 2.369759 42 1 0 0.393625 11.009137 -0.911506 43 1 0 -1.635841 11.580410 0.485860 44 1 0 -0.933703 11.037844 4.901458 45 1 0 -0.172686 10.050752 6.169878 46 1 0 -0.412712 6.478409 3.654079 47 1 0 -2.188608 6.461771 3.609449 48 1 0 -1.281166 7.383908 2.397154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825029 0.000000 3 F 8.713413 5.416102 0.000000 4 O 4.662396 4.225984 4.799450 0.000000 5 N 5.454652 3.842760 5.507805 2.825749 0.000000 6 N 5.983125 5.145352 6.084667 3.062236 1.348069 7 N 7.641425 5.263397 5.407592 4.435019 2.188806 8 N 2.555611 5.213252 7.461665 2.802773 4.380524 9 N 9.344184 12.639798 13.287753 9.062431 10.175782 10 C 7.256740 5.793931 5.982908 4.014414 2.081750 11 C 6.585930 3.959064 5.071968 3.760741 1.345452 12 C 4.073126 2.988924 5.801831 2.416364 1.449383 13 C 4.022444 2.863565 4.882690 1.405014 2.479047 14 C 2.842269 2.978030 5.883040 2.440264 3.839911 15 C 3.722875 3.832231 5.625973 2.926282 5.026781 16 C 1.734531 4.172452 7.185792 2.959170 4.270196 17 C 1.717148 6.250122 9.558304 5.018108 5.937067 18 C 2.539683 6.280590 8.835229 4.121778 5.351789 19 C 8.189207 11.525999 12.383220 8.033183 9.180617 20 C 3.984726 7.574047 9.560236 4.805092 6.063628 21 C 4.697105 8.643143 10.905263 6.122908 7.053178 22 C 6.072067 9.875630 11.720706 7.011848 7.963776 23 C 6.755772 10.156447 11.324563 6.812839 8.006146 24 C 6.293488 9.271586 10.038001 5.661737 7.151193 25 C 4.977503 7.949582 9.082761 4.524128 6.127760 26 C 5.240048 2.369646 3.620210 2.355026 2.963588 27 C 6.417405 3.621397 2.346265 2.649521 3.586773 28 C 7.575378 4.072701 1.343409 4.035243 4.585392 29 C 7.800317 3.615524 2.349150 4.945868 5.056257 30 C 6.866703 2.344419 3.607334 4.794237 4.632926 31 C 5.546947 1.353764 4.062536 3.678430 3.622232 32 H 8.060545 6.868058 6.608910 4.737083 3.123005 33 H 6.736665 3.340914 4.872383 4.247043 2.134493 34 H 4.172179 4.769326 5.748818 0.974185 3.198303 35 H 2.833391 2.248354 6.201324 3.358069 4.124220 36 H 2.453229 7.153069 10.636134 6.081914 6.862718 37 H 4.418205 8.633305 11.409653 6.617741 7.299027 38 H 6.771834 10.729849 12.762347 8.032262 8.812285 39 H 7.120629 9.730629 9.903419 5.851651 7.481801 40 H 4.918038 7.347124 8.085949 3.675452 5.629550 41 H 6.583263 4.511924 2.586328 2.261893 3.715156 42 H 8.832785 4.506222 2.588272 5.988721 6.018582 43 H 7.288786 2.556386 4.508353 5.760336 5.363468 44 H 4.097197 2.295553 6.134617 3.359191 2.079397 45 H 3.530616 3.835712 6.740341 2.707856 2.047267 46 H 4.207353 4.673331 5.547128 2.579957 5.133471 47 H 3.480877 4.402047 6.595012 3.917286 5.940508 48 H 4.618692 3.530169 4.882207 3.304304 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473390 6.435933 0.000000 9 N 9.216295 11.328254 7.629036 0.000000 10 C 1.319505 1.359532 5.760514 10.020552 0.000000 11 C 2.201843 1.320244 5.657519 11.367983 2.088464 12 C 2.434378 3.602291 3.347244 10.005167 3.473905 13 C 3.282045 4.362161 2.970683 10.018681 4.255714 14 C 4.613882 5.856263 2.477872 10.049946 5.710590 15 C 5.707381 6.851365 3.165322 10.352192 6.720550 16 C 4.743026 6.424469 1.301486 8.885934 6.002183 17 C 6.090759 8.070467 2.308049 7.753287 7.407990 18 C 5.294607 7.395853 1.381209 6.860333 6.601807 19 C 8.289335 10.453418 6.488481 1.157837 9.175690 20 C 5.682116 7.908215 2.466498 5.386132 6.914752 21 C 6.598091 8.843923 3.731617 4.830842 7.795138 22 C 7.319663 9.573958 4.876960 3.508104 8.414753 23 C 7.231830 9.452530 5.082733 2.596118 8.233652 24 C 6.405563 8.581683 4.250847 3.508977 7.402263 25 C 5.574901 7.767019 2.869437 4.832545 6.698228 26 C 3.972934 4.258241 4.435553 11.375883 4.570068 27 C 4.316509 4.308023 5.219139 11.591231 4.643500 28 C 5.381808 4.839929 6.567647 12.920564 5.459663 29 C 6.074512 5.303190 7.225235 13.982804 6.140634 30 C 5.835838 5.258888 6.684627 13.812702 6.084568 31 C 4.852357 4.754638 5.348533 12.571390 5.347471 32 H 2.099455 2.151859 6.391919 9.753854 1.080675 33 H 3.230116 2.150396 6.131957 12.297706 3.149647 34 H 3.202208 4.960380 1.985888 8.184133 4.322176 35 H 5.108398 6.104101 3.321245 10.944197 6.143615 36 H 6.966949 8.969761 3.350733 7.705717 8.273265 37 H 6.967525 9.163830 4.068532 5.637036 8.189799 38 H 8.153315 10.391144 5.836390 3.486781 9.220677 39 H 6.658477 8.727810 4.893578 3.488470 7.533666 40 H 5.153302 7.237343 2.520646 5.648570 6.246911 41 H 4.114007 4.384581 4.988237 10.816159 4.448957 42 H 7.011309 6.010288 8.300428 14.993476 6.949069 43 H 6.632541 5.939051 7.431588 14.704102 6.858791 44 H 3.263232 3.972655 4.035450 10.906123 4.128663 45 H 2.518332 4.195765 2.731490 9.136533 3.753641 46 H 5.580344 6.866379 2.969422 9.614944 6.580064 47 H 6.621923 7.852568 3.465396 10.532117 7.697615 48 H 6.029988 6.830435 4.170250 11.310495 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550161 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434292 2.956704 2.519011 1.506617 2.483365 17 C 7.215694 4.762489 4.811329 3.914166 4.678121 18 C 6.677828 4.354932 4.269544 3.670003 4.344984 19 C 10.407789 8.932751 8.938969 8.923512 9.256257 20 C 7.403193 5.332997 5.288315 4.936967 5.476408 21 C 8.391778 6.365264 6.524841 6.143538 6.766221 22 C 9.277785 7.445261 7.594958 7.343112 7.880583 23 C 9.278684 7.635846 7.630097 7.537709 7.919584 24 C 8.396043 6.803948 6.609751 6.600689 6.860397 25 C 7.412436 5.606842 5.352653 5.237724 5.549675 26 C 3.204915 2.506326 1.524001 2.531156 3.007151 27 C 3.587850 3.567803 2.536758 3.624012 3.676448 28 C 4.217585 4.697859 3.806899 4.769330 4.685507 29 C 4.521858 5.053482 4.347885 5.121483 5.139289 30 C 4.218847 4.367509 3.843107 4.414574 4.681702 31 C 3.563525 3.090529 2.553902 3.112149 3.644754 32 H 3.131930 4.459647 5.181410 6.616781 7.566032 33 H 1.081521 2.857831 3.534897 4.811593 5.839039 34 H 4.335945 2.641013 1.931132 2.514730 3.078199 35 H 4.880563 2.763624 2.165412 1.093049 2.160093 36 H 8.138806 5.719337 5.869353 4.950117 5.679168 37 H 8.627351 6.511716 6.807090 6.303969 7.043402 38 H 10.116589 8.304764 8.554931 8.274624 8.861866 39 H 8.650707 7.268922 6.959385 7.081231 7.203208 40 H 6.859167 5.126649 4.640888 4.613301 4.772223 41 H 3.896894 3.818954 2.739077 3.875387 3.820022 42 H 5.345474 6.098428 5.430803 6.173393 6.108622 43 H 4.874325 5.044106 4.688132 5.085063 5.398918 44 H 2.738725 1.091277 2.188682 2.812187 4.235753 45 H 3.312566 1.091479 2.178692 2.764586 4.187959 46 H 5.997292 4.197189 2.769112 2.164536 1.091942 47 H 6.785937 4.711035 3.502246 2.169955 1.092061 48 H 5.787804 4.239952 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715914 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455081 2.421033 23 C 6.315582 5.195904 4.264231 1.438281 2.790015 24 C 5.539751 4.939039 3.765014 2.455297 2.420998 25 C 4.155519 3.758550 2.487138 3.722536 1.400320 26 C 3.861081 6.236546 5.759903 10.323056 6.779282 27 C 4.887447 7.253970 6.587904 10.602156 7.421273 28 C 6.137514 8.538932 7.937889 11.949950 8.802698 29 C 6.574842 8.974098 8.561763 12.972700 9.575967 30 C 5.854063 8.178081 7.946998 12.753214 9.093309 31 C 4.505960 6.812660 6.585399 11.492626 7.752472 32 H 6.796849 8.031660 7.134230 9.002297 7.239950 33 H 5.689151 7.595998 7.198526 11.306245 8.075327 34 H 2.495771 4.251801 3.235785 7.130266 3.835118 35 H 2.120691 4.258425 4.328403 9.804131 5.703479 36 H 3.489000 1.079841 2.209636 6.601192 2.936192 37 H 4.817971 2.735472 2.724586 4.588731 2.160623 38 H 6.862046 5.069061 4.649682 2.673028 3.405687 39 H 6.185236 5.879300 4.636431 2.673537 3.405709 40 H 3.775726 4.026685 2.685357 4.598117 2.150420 41 H 4.926014 7.182865 6.340647 9.870758 6.988763 42 H 7.640075 10.040868 9.639961 13.998105 10.649514 43 H 6.487427 8.717788 8.630204 13.626579 9.850520 44 H 3.344550 5.071177 4.942029 9.816982 6.063098 45 H 2.570096 3.922131 3.504007 8.052537 4.427728 46 H 2.756715 4.791851 4.175207 8.555711 5.070034 47 H 2.695433 4.494970 4.396472 9.427705 5.581960 48 H 3.437628 5.711848 5.399793 10.230851 6.521932 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039279 9.088221 9.051426 7.958876 6.743551 27 C 8.741878 9.660673 9.427673 8.221691 7.128715 28 C 10.123752 11.046663 10.796260 9.572080 8.499406 29 C 10.855963 11.877920 11.756389 10.590647 9.437905 30 C 10.305161 11.424355 11.464020 10.394432 9.156259 31 C 8.941883 10.082106 10.177172 9.156358 7.889025 32 H 8.037895 8.492141 8.202313 7.416294 6.900793 33 H 9.087133 10.060643 10.124511 9.229447 8.163801 34 H 5.159300 6.045126 5.876330 4.760238 3.578589 35 H 6.797740 8.069426 8.394872 7.546073 6.169949 36 H 2.925076 4.245384 5.260860 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409046 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330714 9.134874 8.768149 7.507065 6.515291 42 H 11.935351 12.947762 12.800223 11.615171 10.482577 43 H 11.012040 12.183272 12.308760 11.288428 10.018277 44 H 7.008968 8.169702 8.489777 7.733159 6.498490 45 H 5.362470 6.454185 6.740680 6.028481 4.845807 46 H 6.426929 7.412614 7.282024 6.126641 4.895157 47 H 6.781615 7.935128 8.076671 7.111008 5.798750 48 H 7.826570 8.927504 8.917253 7.806558 6.524601 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469486 6.254174 7.026244 7.080639 33 H 3.040260 3.527260 3.895286 3.877552 3.430219 34 H 3.200040 3.616568 5.002558 5.884004 5.639313 35 H 2.742176 4.021556 4.969127 5.020737 4.064979 36 H 7.287543 8.327899 9.606356 10.008044 9.165513 37 H 8.326453 9.167735 10.531480 11.147463 10.472976 38 H 10.061852 10.679273 12.065415 12.865189 12.365002 39 H 8.196390 8.277160 9.579679 10.692783 10.636738 40 H 5.934586 6.204019 7.555288 8.545859 8.357321 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965437 4.031944 45 H 3.457133 4.471221 5.688210 6.113000 5.416575 46 H 3.348266 3.695831 4.802783 5.519150 5.292174 47 H 4.008165 4.731922 5.658271 5.991888 5.437156 48 H 2.668162 3.178420 3.940007 4.283137 3.913509 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950599 4.913417 0.000000 35 H 2.795595 7.125431 4.725414 3.519432 0.000000 36 H 7.804287 8.852386 8.521461 5.292226 5.201298 37 H 9.091338 8.502564 9.252884 5.688056 6.804479 38 H 11.009257 9.259782 10.901148 7.068939 8.938566 39 H 9.471090 7.452445 9.514538 5.040262 8.089225 40 H 7.146226 6.508615 7.576338 2.788203 5.628598 41 H 3.371775 5.127280 4.112866 3.184809 4.515877 42 H 3.388295 7.785673 4.639515 6.936894 6.027649 43 H 2.134419 7.874704 3.947421 6.557148 4.532982 44 H 2.797409 5.164551 2.698687 3.628757 2.582689 45 H 4.098317 4.601373 3.800508 2.523066 3.094024 46 H 4.289809 7.314894 6.172590 2.630139 3.062831 47 H 4.443117 8.542953 6.760330 3.901407 2.515378 48 H 3.113491 7.776578 5.645929 3.730035 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305717 0.000000 38 H 4.709708 2.464662 0.000000 39 H 6.293394 4.959747 4.301510 0.000000 40 H 4.752456 4.297735 4.959514 2.479667 0.000000 41 H 8.259637 8.869317 10.176480 7.457767 5.543050 42 H 11.070251 12.230559 13.939329 11.678410 9.571239 43 H 9.653227 11.094031 13.090615 11.585082 9.263757 44 H 5.957571 7.007699 8.972109 8.261912 6.070980 45 H 4.828256 5.471374 7.275501 6.600800 4.537565 46 H 5.804913 6.862519 8.440036 6.354804 4.010124 47 H 5.388562 6.970162 8.868786 7.527709 5.132761 48 H 6.710695 8.106137 9.919361 8.072320 5.681603 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552243 7.168347 6.065372 1.778310 0.000000 46 H 3.524315 6.482456 6.128953 4.755611 4.375899 47 H 4.897003 6.912704 6.021862 4.917775 4.847733 48 H 3.518104 5.185985 4.624875 4.443368 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360622 0.0722595 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120046466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000016 -0.000020 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2909 2774. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1632 132. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000129 -0.000003210 -0.000001465 2 9 -0.000001160 -0.000001301 -0.000000238 3 9 0.000001190 0.000003284 0.000001108 4 8 0.000000374 0.000000829 0.000000567 5 7 -0.000002637 0.000000612 0.000001071 6 7 -0.000002274 0.000002009 0.000001855 7 7 -0.000003199 0.000002706 0.000002417 8 7 0.000000602 -0.000001033 -0.000000981 9 7 0.000001273 0.000001170 0.000000130 10 6 -0.000002498 0.000001987 0.000001329 11 6 -0.000002631 0.000001222 0.000001229 12 6 -0.000001212 -0.000000378 0.000000243 13 6 -0.000000244 0.000000034 0.000000333 14 6 0.000000739 -0.000001087 -0.000000629 15 6 0.000002016 -0.000000939 -0.000000988 16 6 0.000000510 -0.000001769 -0.000000619 17 6 -0.000000106 -0.000002846 -0.000001047 18 6 0.000000546 -0.000001551 -0.000001413 19 6 0.000001035 0.000000752 -0.000000049 20 6 0.000000496 -0.000001079 -0.000000551 21 6 0.000000070 -0.000001616 -0.000000560 22 6 0.000000302 -0.000001102 -0.000000509 23 6 0.000000927 0.000000088 -0.000000061 24 6 0.000001297 0.000000781 -0.000000367 25 6 0.000001571 -0.000000094 -0.000000467 26 6 0.000000121 0.000000454 0.000000167 27 6 0.000000625 0.000001646 0.000000608 28 6 0.000000713 0.000002178 0.000000473 29 6 0.000000121 0.000001439 0.000000644 30 6 -0.000000313 0.000000184 0.000000148 31 6 -0.000000323 -0.000000316 -0.000000214 32 1 -0.000003108 0.000003186 0.000002384 33 1 -0.000002769 0.000001045 0.000001228 34 1 0.000000576 0.000000722 -0.000000136 35 1 0.000000184 -0.000001999 -0.000000907 36 1 -0.000000048 -0.000003738 -0.000001476 37 1 -0.000000444 -0.000002519 -0.000001019 38 1 -0.000000113 -0.000001525 -0.000000672 39 1 0.000001937 0.000001607 0.000000126 40 1 0.000001567 0.000000594 -0.000000223 41 1 0.000001000 0.000002290 0.000000737 42 1 0.000000302 0.000001759 0.000000721 43 1 -0.000000799 -0.000000407 0.000000103 44 1 -0.000001963 -0.000000991 0.000000212 45 1 -0.000001724 -0.000000605 0.000000143 46 1 0.000002509 -0.000000152 -0.000000861 47 1 0.000002594 -0.000001705 -0.000001548 48 1 0.000002236 -0.000000617 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000110 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= -1.55D-11 DEPred=-3.62D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04566 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.10393734D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41464 0.58536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61673 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A18 1.93225 -0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 -0.00000 0.00000 -0.00659 D27 -3.12775 -0.00000 -0.00000 0.00000 -0.00000 -3.12776 D28 0.01251 -0.00000 -0.00000 0.00000 -0.00000 0.01251 D29 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D30 0.94356 0.00000 -0.00000 -0.00000 -0.00000 0.94356 D31 3.07108 -0.00000 -0.00000 -0.00000 -0.00000 3.07107 D32 -1.09656 -0.00000 -0.00000 -0.00000 -0.00000 -1.09656 D33 3.06496 0.00000 -0.00000 -0.00000 -0.00000 3.06495 D34 -1.09071 -0.00000 -0.00000 -0.00000 -0.00000 -1.09072 D35 1.02484 0.00000 -0.00000 -0.00000 -0.00000 1.02483 D36 -1.11305 -0.00000 -0.00000 -0.00000 -0.00000 -1.11305 D37 1.01447 -0.00000 -0.00000 -0.00000 -0.00000 1.01446 D38 3.13002 -0.00000 -0.00000 -0.00000 -0.00000 3.13001 D39 -1.00749 -0.00000 0.00000 0.00000 0.00000 -1.00749 D40 1.11561 -0.00000 0.00000 -0.00000 0.00000 1.11561 D41 -3.10291 -0.00000 0.00000 0.00000 0.00000 -3.10291 D42 -3.12398 -0.00000 0.00000 0.00000 0.00000 -3.12398 D43 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D79 -0.01162 -0.00000 -0.00000 -0.00000 -0.00000 -0.01162 D80 3.11128 -0.00000 -0.00000 0.00000 -0.00000 3.11128 D81 -3.13209 0.00000 0.00000 -0.00000 0.00000 -3.13209 D82 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D83 0.00820 0.00000 0.00000 -0.00000 0.00000 0.00820 D84 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 -0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 0.00000 0.00000 -0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 -0.00000 0.00000 -3.13111 D93 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D96 3.14040 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 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-0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.366133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963150 7.944529 6.662016 2 9 0 -2.015795 10.801311 2.890794 3 9 0 2.345713 9.537553 -0.061210 4 8 0 1.107295 8.410604 4.436682 5 7 0 1.135680 11.166808 5.059077 6 7 0 2.180037 10.896430 5.867474 7 7 0 2.709513 12.546043 4.417489 8 7 0 -0.482226 7.355806 6.490059 9 7 0 3.711483 4.228949 12.043233 10 6 0 3.096635 11.747679 5.447575 11 6 0 1.470290 12.146255 4.199448 12 6 0 -0.086455 10.391505 5.136540 13 6 0 -0.045272 9.172125 4.180290 14 6 0 -1.329650 8.305980 4.364293 15 6 0 -1.301570 7.077284 3.445347 16 6 0 -1.462152 7.859043 5.796977 17 6 0 -2.194878 7.254533 8.033971 18 6 0 -0.875726 7.013191 7.768931 19 6 0 2.937674 4.701919 11.323437 20 6 0 0.107752 6.425905 8.697053 21 6 0 -0.142646 6.375306 10.074506 22 6 0 0.779763 5.807961 10.939362 23 6 0 1.975786 5.288859 10.429611 24 6 0 2.242313 5.341882 9.057294 25 6 0 1.310358 5.908305 8.200338 26 6 0 0.058541 9.665424 2.742076 27 6 0 1.172703 9.356773 1.962728 28 6 0 1.261814 9.847911 0.669261 29 6 0 0.281010 10.645970 0.102861 30 6 0 -0.835391 10.960078 0.871452 31 6 0 -0.924253 10.467968 2.162717 32 1 0 4.075288 11.798908 5.903068 33 1 0 0.787128 12.529961 3.453964 34 1 0 0.980994 7.981502 5.302104 35 1 0 -2.195651 8.925382 4.117026 36 1 0 -2.751510 7.049303 8.936245 37 1 0 -1.056538 6.797029 10.478903 38 1 0 0.584893 5.771878 12.005117 39 1 0 3.171436 4.938626 8.670679 40 1 0 1.506017 5.947068 7.135043 41 1 0 1.964438 8.741277 2.369771 42 1 0 0.393631 11.009121 -0.911511 43 1 0 -1.635845 11.580388 0.485844 44 1 0 -0.933719 11.037849 4.901447 45 1 0 -0.172706 10.050765 6.169875 46 1 0 -0.412687 6.478410 3.654094 47 1 0 -2.188582 6.461757 3.609454 48 1 0 -1.281141 7.383894 2.397160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825019 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662388 4.225984 4.799450 0.000000 5 N 5.454623 3.842764 5.507811 2.825747 0.000000 6 N 5.983092 5.145355 6.084676 3.062233 1.348069 7 N 7.641396 5.263404 5.407597 4.435011 2.188806 8 N 2.555611 5.213257 7.461661 2.802773 4.380533 9 N 9.344183 12.639810 13.287744 9.062431 10.175809 10 C 7.256709 5.793935 5.982913 4.014405 2.081751 11 C 6.585904 3.959070 5.071971 3.760736 1.345452 12 C 4.073101 2.988924 5.801834 2.416363 1.449382 13 C 4.022433 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978032 5.883038 2.440264 3.839911 15 C 3.722892 3.832235 5.625970 2.926280 5.026781 16 C 1.734531 4.172452 7.185790 2.959169 4.270192 17 C 1.717148 6.250118 9.558300 5.018101 5.937046 18 C 2.539683 6.280591 8.835224 4.121774 5.351785 19 C 8.189206 11.526010 12.383212 8.033183 9.180641 20 C 3.984725 7.574053 9.560230 4.805089 6.063635 21 C 4.697105 8.643144 10.905250 6.122896 7.053166 22 C 6.072068 9.875633 11.720692 7.011838 7.963772 23 C 6.755771 10.156456 11.324556 6.812838 8.006166 24 C 6.293486 9.271600 10.038001 5.661747 7.151234 25 C 4.977501 7.949595 9.082762 4.524140 6.127797 26 C 5.240041 2.369646 3.620210 2.355026 2.963592 27 C 6.417400 3.621397 2.346265 2.649521 3.586777 28 C 7.575375 4.072701 1.343409 4.035244 4.585399 29 C 7.800312 3.615524 2.349150 4.945868 5.056264 30 C 6.866697 2.344419 3.607334 4.794238 4.632932 31 C 5.546940 1.353764 4.062536 3.678430 3.622238 32 H 8.060512 6.868063 6.608916 4.737075 3.123005 33 H 6.736644 3.340923 4.872385 4.247040 2.134493 34 H 4.172170 4.769327 5.748816 0.974185 3.198307 35 H 2.833390 2.248356 6.201322 3.358069 4.124223 36 H 2.453230 7.153064 10.636130 6.081906 6.862691 37 H 4.418207 8.633299 11.409635 6.617721 7.298994 38 H 6.771835 10.729849 12.762329 8.032247 8.812271 39 H 7.120627 9.730648 9.903425 5.851670 7.481860 40 H 4.918034 7.347141 8.085959 3.675478 5.629607 41 H 6.583259 4.511924 2.586328 2.261893 3.715159 42 H 8.832781 4.506222 2.588272 5.988721 6.018590 43 H 7.288780 2.556385 4.508353 5.760336 5.363474 44 H 4.097173 2.295554 6.134617 3.359191 2.079397 45 H 3.530582 3.835710 6.740345 2.707858 2.047267 46 H 4.207370 4.673334 5.547127 2.579954 5.133468 47 H 3.480905 4.402051 6.595008 3.917284 5.940508 48 H 4.618708 3.530174 4.882202 3.304302 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473396 6.435938 0.000000 9 N 9.216324 11.328282 7.629035 0.000000 10 C 1.319505 1.359532 5.760518 10.020581 0.000000 11 C 2.201843 1.320244 5.657527 11.368009 2.088464 12 C 2.434378 3.602291 3.347255 10.005191 3.473905 13 C 3.282045 4.362158 2.970686 10.018686 4.255711 14 C 4.613880 5.856262 2.477870 10.049942 5.710587 15 C 5.707378 6.851362 3.165308 10.352167 6.720544 16 C 4.743019 6.424464 1.301486 8.885933 6.002175 17 C 6.090731 8.070444 2.308050 7.753286 7.407963 18 C 5.294598 7.395846 1.381209 6.860332 6.601797 19 C 8.289361 10.453442 6.488480 1.157837 9.175715 20 C 5.682119 7.908218 2.466498 5.386131 6.914753 21 C 6.598071 8.843905 3.731616 4.830843 7.795115 22 C 7.319654 9.573949 4.876959 3.508104 8.414741 23 C 7.231851 9.452549 5.082732 2.596118 8.233671 24 C 6.405610 8.581725 4.250847 3.508976 7.402308 25 C 5.574943 7.767055 2.869437 4.832544 6.698267 26 C 3.972938 4.258242 4.435554 11.375885 4.570069 27 C 4.316515 4.308024 5.219137 11.591228 4.643501 28 C 5.381816 4.839934 6.567645 12.920560 5.459668 29 C 6.074520 5.303199 7.225234 13.982803 6.140642 30 C 5.835846 5.258898 6.684628 13.812706 6.084575 31 C 4.852362 4.754645 5.348535 12.571396 5.347476 32 H 2.099454 2.151859 6.391920 9.753884 1.080675 33 H 3.230116 2.150396 6.131967 12.297731 3.149647 34 H 3.202211 4.960379 1.985887 8.184134 4.322174 35 H 5.108399 6.104105 3.321246 10.944197 6.143616 36 H 6.966914 8.969731 3.350733 7.705715 8.273231 37 H 6.967481 9.163789 4.068530 5.637037 8.189752 38 H 8.153293 10.391122 5.836389 3.486782 9.220651 39 H 6.658548 8.727874 4.893578 3.488469 7.533737 40 H 5.153370 7.237401 2.520647 5.648570 6.246975 41 H 4.114012 4.384579 4.988233 10.816152 4.448955 42 H 7.011318 6.010298 8.300427 14.993475 6.949078 43 H 6.632548 5.939062 7.431590 14.704108 6.858800 44 H 3.263232 3.972657 4.035464 10.906151 4.128665 45 H 2.518332 4.195766 2.731505 9.136564 3.753642 46 H 5.580338 6.866373 2.969404 9.614911 6.580054 47 H 6.621919 7.852566 3.465380 10.532086 7.697609 48 H 6.029987 6.830434 4.170238 11.310469 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550161 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434289 2.956701 2.519009 1.506616 2.483365 17 C 7.215675 4.762473 4.811322 3.914166 4.678129 18 C 6.677824 4.354933 4.269542 3.670001 4.344978 19 C 10.407812 8.932773 8.938974 8.923508 9.256233 20 C 7.403199 5.333007 5.288316 4.936965 5.476395 21 C 8.391765 6.365260 6.524834 6.143535 6.766213 22 C 9.277781 7.445264 7.594954 7.343109 7.880570 23 C 9.278703 7.635865 7.630101 7.537706 7.919562 24 C 8.396081 6.803982 6.609764 6.600686 6.860370 25 C 7.412470 5.606874 5.352667 5.237722 5.549650 26 C 3.204917 2.506327 1.524001 2.531156 3.007151 27 C 3.587852 3.567805 2.536758 3.624011 3.676446 28 C 4.217590 4.697861 3.806900 4.769329 4.685506 29 C 4.521866 5.053484 4.347885 5.121482 5.139289 30 C 4.218855 4.367511 3.843107 4.414574 4.681703 31 C 3.563532 3.090530 2.553902 3.112150 3.644756 32 H 3.131930 4.459647 5.181406 6.616776 7.566024 33 H 1.081521 2.857831 3.534898 4.811597 5.839043 34 H 4.335946 2.641018 1.931132 2.514727 3.078190 35 H 4.880567 2.763627 2.165413 1.093049 2.160093 36 H 8.138781 5.719318 5.869344 4.950118 5.679179 37 H 8.627319 6.511695 6.807075 6.303966 7.043401 38 H 10.116574 8.304759 8.554923 8.274621 8.861856 39 H 8.650764 7.268967 6.959405 7.081229 7.203175 40 H 6.859221 5.126695 4.640911 4.613299 4.772190 41 H 3.896893 3.818956 2.739077 3.875386 3.820018 42 H 5.345482 6.098430 5.430804 6.173393 6.108621 43 H 4.874334 5.044108 4.688132 5.085063 5.398920 44 H 2.738727 1.091277 2.188683 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997289 4.197188 2.769111 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609048 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455081 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539750 4.939037 3.765013 2.455297 2.420998 25 C 4.155519 3.758549 2.487137 3.722536 1.400320 26 C 3.861080 6.236541 5.759901 10.323059 6.779282 27 C 4.887445 7.253965 6.587900 10.602153 7.421270 28 C 6.137512 8.538927 7.937886 11.949946 8.802695 29 C 6.574840 8.974094 8.561760 12.972699 9.575965 30 C 5.854062 8.178077 7.946996 12.753218 9.093310 31 C 4.505959 6.812656 6.585398 11.492632 7.752474 32 H 6.796839 8.031629 7.134218 9.002322 7.239948 33 H 5.689151 7.595983 7.198526 11.306268 8.075335 34 H 2.495768 4.251793 3.235779 7.130267 3.835116 35 H 2.120691 4.258426 4.328403 9.804132 5.703481 36 H 3.489001 1.079841 2.209636 6.601190 2.936191 37 H 4.817969 2.735475 2.724586 4.588731 2.160623 38 H 6.862045 5.069063 4.649682 2.673029 3.405687 39 H 6.185235 5.879298 4.636431 2.673537 3.405709 40 H 3.775725 4.026681 2.685356 4.598117 2.150420 41 H 4.926012 7.182860 6.340642 9.870751 6.988757 42 H 7.640074 10.040864 9.639958 13.998104 10.649512 43 H 6.487427 8.717784 8.630203 13.626585 9.850522 44 H 3.344551 5.071164 4.942033 9.817008 6.063111 45 H 2.570091 3.922109 3.504007 8.052565 4.427741 46 H 2.756714 4.791857 4.175198 8.555680 5.070015 47 H 2.695434 4.494984 4.396466 9.427676 5.581944 48 H 3.437628 5.711855 5.399788 10.230827 6.521919 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039272 9.088216 9.051427 7.958885 6.743561 27 C 8.741867 9.660664 9.427670 8.221696 7.128721 28 C 10.123741 11.046653 10.796256 9.572083 8.499410 29 C 10.855955 11.877913 11.756388 10.590653 9.437911 30 C 10.305156 11.424353 11.464024 10.394441 9.156267 31 C 8.941879 10.082104 10.177177 9.156369 7.889035 32 H 8.037868 8.492124 8.202331 7.416342 6.900833 33 H 9.087125 10.060642 10.124530 9.229483 8.163833 34 H 5.159288 6.045118 5.876331 4.760249 3.578601 35 H 6.797741 8.069427 8.394874 7.546074 6.169950 36 H 2.925078 4.245385 5.260859 5.279034 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330700 9.134861 8.768143 7.507068 6.515294 42 H 11.935343 12.947755 12.800221 11.615175 10.482581 43 H 11.012037 12.183271 12.308765 11.288437 10.018286 44 H 7.008969 8.169710 8.489800 7.733193 6.498522 45 H 5.362466 6.454191 6.740706 6.028522 4.845847 46 H 6.426916 7.412595 7.281996 6.126605 4.895124 47 H 6.781610 7.935116 8.076645 7.110971 5.798716 48 H 7.826562 8.927491 8.917231 7.806531 6.524577 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469488 6.254180 7.026252 7.080647 33 H 3.040263 3.527261 3.895290 3.877560 3.430229 34 H 3.200040 3.616567 5.002558 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064978 36 H 7.287537 8.327893 9.606352 10.008040 9.165509 37 H 8.326439 9.167718 10.531463 11.147449 10.472965 38 H 10.061843 10.679259 12.065401 12.865179 12.364996 39 H 8.196406 8.277171 9.579689 10.692794 10.636752 40 H 5.934604 6.204034 7.555300 8.545871 8.357334 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348267 3.695830 4.802783 5.519151 5.292176 47 H 4.008165 4.731920 5.658269 5.991887 5.437157 48 H 2.668163 3.178417 3.940004 4.283136 3.913511 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974552 4.164678 0.000000 34 H 4.434888 4.950596 4.913419 0.000000 35 H 2.795595 7.125431 4.725422 3.519430 0.000000 36 H 7.804282 8.852348 8.521442 5.292217 5.201300 37 H 9.091328 8.502511 9.252858 5.688037 6.804479 38 H 11.009252 9.259749 10.901138 7.068926 8.938567 39 H 9.471106 7.452522 9.514589 5.040280 8.089227 40 H 7.146242 6.508682 7.576386 2.788232 5.628599 41 H 3.371775 5.127279 4.112865 3.184807 4.515875 42 H 3.388295 7.785683 4.639522 6.936893 6.027648 43 H 2.134419 7.874713 3.947432 6.557148 4.532982 44 H 2.797409 5.164552 2.698689 3.628761 2.582694 45 H 4.098317 4.601374 3.800509 2.523074 3.094023 46 H 4.289811 7.314882 6.172591 2.630127 3.062831 47 H 4.443118 8.542945 6.760335 3.901397 2.515378 48 H 3.113493 7.776572 5.645934 3.730026 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305724 0.000000 38 H 4.709711 2.464662 0.000000 39 H 6.293390 4.959748 4.301510 0.000000 40 H 4.752450 4.297735 4.959514 2.479668 0.000000 41 H 8.259632 8.869296 10.176462 7.457777 5.543065 42 H 11.070247 12.230546 13.939318 11.678419 9.571250 43 H 9.653223 11.094023 13.090612 11.585097 9.263770 44 H 5.957555 7.007685 8.972110 8.261956 6.071022 45 H 4.828230 5.471350 7.275498 6.600853 4.537619 46 H 5.804922 6.862513 8.440020 6.354762 4.010082 47 H 5.388580 6.970169 8.868780 7.527664 5.132714 48 H 6.710706 8.106136 9.919351 8.072287 5.681572 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524312 6.482456 6.128956 4.755612 4.375896 47 H 4.896999 6.912703 6.021863 4.917778 4.847730 48 H 3.518099 5.185984 4.624878 4.443371 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360623 0.0722594 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120462097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000013 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2583 451. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000014 -0.000003271 -0.000001427 2 9 -0.000001001 -0.000001384 -0.000000284 3 9 0.000001237 0.000003269 0.000001048 4 8 0.000000489 0.000000907 0.000000291 5 7 -0.000002190 0.000000809 0.000001124 6 7 -0.000002276 0.000001524 0.000001281 7 7 -0.000003101 0.000002432 0.000002045 8 7 0.000000700 -0.000001004 -0.000000499 9 7 0.000001204 0.000001256 0.000000120 10 6 -0.000002854 0.000002399 0.000001928 11 6 -0.000002785 0.000001273 0.000001422 12 6 -0.000001412 -0.000000280 0.000000333 13 6 -0.000000108 0.000000079 0.000000084 14 6 0.000000681 -0.000001151 -0.000000768 15 6 0.000002062 -0.000000895 -0.000001001 16 6 0.000000396 -0.000001699 -0.000000850 17 6 0.000000114 -0.000002966 -0.000001301 18 6 0.000000463 -0.000001672 -0.000001011 19 6 0.000001412 0.000000506 0.000000244 20 6 0.000000572 -0.000001087 -0.000000568 21 6 0.000000055 -0.000001665 -0.000000895 22 6 0.000000050 -0.000001026 -0.000000510 23 6 0.000000849 0.000000159 -0.000000302 24 6 0.000001449 0.000000782 -0.000000375 25 6 0.000001194 0.000000169 -0.000000352 26 6 0.000000030 0.000000508 0.000000168 27 6 0.000000646 0.000001661 0.000000524 28 6 0.000000693 0.000002110 0.000000725 29 6 0.000000187 0.000001417 0.000000550 30 6 -0.000000348 0.000000207 0.000000217 31 6 -0.000000472 -0.000000209 0.000000029 32 1 -0.000003063 0.000003189 0.000002335 33 1 -0.000002773 0.000000981 0.000001240 34 1 0.000000538 0.000000631 0.000000089 35 1 0.000000151 -0.000001873 -0.000000894 36 1 -0.000000015 -0.000003693 -0.000001622 37 1 -0.000000408 -0.000002641 -0.000001020 38 1 -0.000000103 -0.000001607 -0.000000598 39 1 0.000001990 0.000001660 0.000000158 40 1 0.000001634 0.000000617 -0.000000215 41 1 0.000000998 0.000002272 0.000000696 42 1 0.000000287 0.000001781 0.000000697 43 1 -0.000000768 -0.000000384 0.000000078 44 1 -0.000002023 -0.000000970 0.000000162 45 1 -0.000001653 -0.000000631 0.000000230 46 1 0.000002516 -0.000000173 -0.000000846 47 1 0.000002534 -0.000001726 -0.000001534 48 1 0.000002208 -0.000000594 -0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000076 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= -1.50D-11 DEPred=-4.37D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.18871974D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57571 0.42429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 -0.00000 0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95464 -0.00000 0.00000 -0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 -0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 -0.00000 0.00000 1.92759 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.802407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963156 7.944516 6.662012 2 9 0 -2.015792 10.801318 2.890797 3 9 0 2.345707 9.537547 -0.061213 4 8 0 1.107292 8.410599 4.436679 5 7 0 1.135687 11.166801 5.059078 6 7 0 2.180042 10.896418 5.867476 7 7 0 2.709525 12.546030 4.417492 8 7 0 -0.482228 7.355810 6.490060 9 7 0 3.711490 4.228971 12.043237 10 6 0 3.096644 11.747664 5.447578 11 6 0 1.470301 12.146247 4.199450 12 6 0 -0.086451 10.391503 5.136540 13 6 0 -0.045274 9.172124 4.180289 14 6 0 -1.329654 8.305982 4.364293 15 6 0 -1.301579 7.077288 3.445344 16 6 0 -1.462155 7.859043 5.796976 17 6 0 -2.194883 7.254521 8.033966 18 6 0 -0.875729 7.013188 7.768929 19 6 0 2.937680 4.701936 11.323440 20 6 0 0.107751 6.425907 8.697052 21 6 0 -0.142655 6.375292 10.074503 22 6 0 0.779756 5.807952 10.939360 23 6 0 1.975790 5.288870 10.429612 24 6 0 2.242324 5.341908 9.057297 25 6 0 1.310367 5.908326 8.200340 26 6 0 0.058539 9.665424 2.742076 27 6 0 1.172699 9.356770 1.962726 28 6 0 1.261809 9.847909 0.669259 29 6 0 0.281008 10.645971 0.102861 30 6 0 -0.835391 10.960083 0.871454 31 6 0 -0.924252 10.467972 2.162719 32 1 0 4.075297 11.798888 5.903071 33 1 0 0.787141 12.529957 3.453966 34 1 0 0.980991 7.981499 5.302102 35 1 0 -2.195653 8.925388 4.117029 36 1 0 -2.751516 7.049285 8.936238 37 1 0 -1.056555 6.796999 10.478898 38 1 0 0.584880 5.771858 12.005114 39 1 0 3.171455 4.938668 8.670685 40 1 0 1.506033 5.947101 7.135047 41 1 0 1.964432 8.741270 2.369767 42 1 0 0.393629 11.009123 -0.911511 43 1 0 -1.635843 11.580396 0.485848 44 1 0 -0.933713 11.037851 4.901448 45 1 0 -0.172704 10.050762 6.169876 46 1 0 -0.412698 6.478412 3.654088 47 1 0 -2.188594 6.461764 3.609452 48 1 0 -1.281152 7.383901 2.397158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825026 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662391 4.225984 4.799450 0.000000 5 N 5.454635 3.842765 5.507813 2.825746 0.000000 6 N 5.983102 5.145356 6.084680 3.062233 1.348069 7 N 7.641408 5.263406 5.407599 4.435010 2.188806 8 N 2.555611 5.213256 7.461660 2.802771 4.380527 9 N 9.344184 12.639805 13.287741 9.062427 10.175791 10 C 7.256719 5.793937 5.982918 4.014404 2.081751 11 C 6.585917 3.959072 5.071973 3.760734 1.345452 12 C 4.073112 2.988924 5.801834 2.416363 1.449382 13 C 4.022438 2.863565 4.882691 1.405014 2.479048 14 C 2.842270 2.978032 5.883038 2.440264 3.839911 15 C 3.722885 3.832234 5.625968 2.926281 5.026781 16 C 1.734531 4.172454 7.185790 2.959169 4.270192 17 C 1.717148 6.250123 9.558300 5.018102 5.937053 18 C 2.539683 6.280592 8.835223 4.121773 5.351784 19 C 8.189206 11.526006 12.383210 8.033179 9.180625 20 C 3.984725 7.574052 9.560229 4.805087 6.063629 21 C 4.697104 8.643147 10.905254 6.122900 7.053170 22 C 6.072067 9.875634 11.720695 7.011840 7.963772 23 C 6.755772 10.156453 11.324553 6.812835 8.006152 24 C 6.293487 9.271592 10.037993 5.661737 7.151208 25 C 4.977502 7.949588 9.082755 4.524130 6.127773 26 C 5.240044 2.369646 3.620210 2.355026 2.963593 27 C 6.417402 3.621397 2.346265 2.649521 3.586779 28 C 7.575376 4.072701 1.343409 4.035243 4.585401 29 C 7.800315 3.615524 2.349150 4.945868 5.056266 30 C 6.866702 2.344419 3.607334 4.794237 4.632934 31 C 5.546945 1.353764 4.062536 3.678430 3.622239 32 H 8.060521 6.868064 6.608921 4.737074 3.123005 33 H 6.736658 3.340926 4.872384 4.247038 2.134493 34 H 4.172172 4.769327 5.748817 0.974185 3.198304 35 H 2.833391 2.248357 6.201323 3.358069 4.124223 36 H 2.453230 7.153069 10.636130 6.081908 6.862701 37 H 4.418206 8.633306 11.409642 6.617730 7.299010 38 H 6.771834 10.729852 12.762335 8.032252 8.812277 39 H 7.120628 9.730637 9.903413 5.851656 7.481824 40 H 4.918036 7.347131 8.085946 3.675460 5.629571 41 H 6.583260 4.511924 2.586328 2.261892 3.715160 42 H 8.832784 4.506222 2.588272 5.988721 6.018592 43 H 7.288785 2.556385 4.508353 5.760336 5.363476 44 H 4.097188 2.295553 6.134616 3.359191 2.079397 45 H 3.530594 3.835709 6.740345 2.707858 2.047267 46 H 4.207363 4.673333 5.547123 2.579954 5.133468 47 H 3.480893 4.402051 6.595006 3.917285 5.940508 48 H 4.618702 3.530172 4.882201 3.304303 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473389 6.435931 0.000000 9 N 9.216302 11.328257 7.629035 0.000000 10 C 1.319505 1.359532 5.760510 10.020554 0.000000 11 C 2.201843 1.320244 5.657522 11.367990 2.088465 12 C 2.434378 3.602291 3.347251 10.005180 3.473905 13 C 3.282045 4.362158 2.970684 10.018682 4.255711 14 C 4.613879 5.856262 2.477871 10.049943 5.710586 15 C 5.707378 6.851362 3.165313 10.352176 6.720544 16 C 4.743018 6.424464 1.301486 8.885933 6.002175 17 C 6.090737 8.070451 2.308050 7.753287 7.407969 18 C 5.294595 7.395844 1.381209 6.860333 6.601794 19 C 8.289341 10.453419 6.488481 1.157837 9.175690 20 C 5.682110 7.908209 2.466498 5.386132 6.914743 21 C 6.598075 8.843908 3.731617 4.830843 7.795119 22 C 7.319652 9.573947 4.876960 3.508104 8.414738 23 C 7.231833 9.452530 5.082732 2.596118 8.233650 24 C 6.405577 8.581692 4.250846 3.508977 7.402272 25 C 5.574913 7.767026 2.869436 4.832545 6.698235 26 C 3.972939 4.258243 4.435553 11.375882 4.570071 27 C 4.316518 4.308026 5.219136 11.591225 4.643504 28 C 5.381819 4.839937 6.567644 12.920557 5.459672 29 C 6.074523 5.303202 7.225233 13.982800 6.140646 30 C 5.835848 5.258901 6.684627 13.812702 6.084578 31 C 4.852364 4.754647 5.348534 12.571392 5.347478 32 H 2.099454 2.151859 6.391912 9.753853 1.080675 33 H 3.230116 2.150396 6.131962 12.297714 3.149647 34 H 3.202207 4.960374 1.985885 8.184131 4.322170 35 H 5.108398 6.104105 3.321245 10.944197 6.143616 36 H 6.966922 8.969741 3.350733 7.705716 8.273240 37 H 6.967497 9.163807 4.068532 5.637037 8.189770 38 H 8.153298 10.391128 5.836390 3.486782 9.220656 39 H 6.658503 8.727828 4.893577 3.488469 7.533686 40 H 5.153326 7.237359 2.520645 5.648570 6.246929 41 H 4.114015 4.384579 4.988232 10.816149 4.448958 42 H 7.011322 6.010302 8.300426 14.993471 6.949082 43 H 6.632550 5.939065 7.431589 14.704104 6.858803 44 H 3.263232 3.972657 4.035461 10.906141 4.128665 45 H 2.518332 4.195766 2.731500 9.136553 3.753642 46 H 5.580338 6.866371 2.969410 9.614923 6.580054 47 H 6.621919 7.852566 3.465386 10.532098 7.697609 48 H 6.029988 6.830434 4.170242 11.310478 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550161 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434290 2.956703 2.519010 1.506616 2.483365 17 C 7.215682 4.762481 4.811325 3.914166 4.678126 18 C 6.677823 4.354933 4.269542 3.670001 4.344979 19 C 10.407795 8.932764 8.938970 8.923509 9.256242 20 C 7.403193 5.333003 5.288315 4.936965 5.476400 21 C 8.391770 6.365264 6.524838 6.143536 6.766215 22 C 9.277781 7.445265 7.594956 7.343110 7.880574 23 C 9.278688 7.635857 7.630097 7.537707 7.919570 24 C 8.396054 6.803965 6.609755 6.600686 6.860380 25 C 7.412446 5.606857 5.352658 5.237721 5.549660 26 C 3.204917 2.506327 1.524001 2.531156 3.007150 27 C 3.587852 3.567805 2.536758 3.624010 3.676445 28 C 4.217591 4.697862 3.806900 4.769329 4.685504 29 C 4.521867 5.053484 4.347885 5.121482 5.139287 30 C 4.218857 4.367511 3.843107 4.414574 4.681702 31 C 3.563533 3.090530 2.553902 3.112150 3.644755 32 H 3.131930 4.459647 5.181406 6.616776 7.566024 33 H 1.081521 2.857832 3.534898 4.811598 5.839042 34 H 4.335942 2.641016 1.931132 2.514728 3.078193 35 H 4.880568 2.763626 2.165412 1.093049 2.160093 36 H 8.138791 5.719327 5.869348 4.950118 5.679174 37 H 8.627335 6.511708 6.807083 6.303968 7.043400 38 H 10.116580 8.304765 8.554927 8.274622 8.861859 39 H 8.650725 7.268943 6.959392 7.081228 7.203188 40 H 6.859185 5.126670 4.640896 4.613298 4.772203 41 H 3.896893 3.818956 2.739077 3.875385 3.820017 42 H 5.345484 6.098430 5.430804 6.173393 6.108620 43 H 4.874337 5.044107 4.688132 5.085063 5.398919 44 H 2.738727 1.091277 2.188683 2.812190 4.235755 45 H 3.312567 1.091479 2.178692 2.764583 4.187957 46 H 5.997288 4.197188 2.769111 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169955 1.092060 48 H 5.787806 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455298 2.420998 25 C 4.155518 3.758550 2.487137 3.722536 1.400320 26 C 3.861080 6.236543 5.759901 10.323055 6.779280 27 C 4.887445 7.253966 6.587900 10.602151 7.421269 28 C 6.137512 8.538928 7.937885 11.949943 8.802694 29 C 6.574841 8.974096 8.561760 12.972696 9.575964 30 C 5.854063 8.178080 7.946997 12.753214 9.093309 31 C 4.505960 6.812659 6.585399 11.492628 7.752473 32 H 6.796838 8.031634 7.134214 9.002294 7.239937 33 H 5.689153 7.595992 7.198526 11.306252 8.075330 34 H 2.495768 4.251794 3.235779 7.130264 3.835114 35 H 2.120691 4.258426 4.328403 9.804132 5.703480 36 H 3.489001 1.079841 2.209636 6.601191 2.936191 37 H 4.817970 2.735472 2.724586 4.588732 2.160623 38 H 6.862045 5.069061 4.649682 2.673029 3.405687 39 H 6.185235 5.879299 4.636431 2.673537 3.405709 40 H 3.775724 4.026683 2.685356 4.598117 2.150420 41 H 4.926011 7.182860 6.340641 9.870749 6.988756 42 H 7.640074 10.040866 9.639958 13.998100 10.649511 43 H 6.487428 8.717787 8.630204 13.626581 9.850521 44 H 3.344554 5.071174 4.942035 9.816999 6.063109 45 H 2.570092 3.922118 3.504008 8.052556 4.427737 46 H 2.756714 4.791854 4.175200 8.555691 5.070021 47 H 2.695434 4.494978 4.396467 9.427687 5.581949 48 H 3.437628 5.711852 5.399789 10.230836 6.521923 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039275 9.088218 9.051424 7.958877 6.743553 27 C 8.741871 9.660666 9.427668 8.221688 7.128713 28 C 10.123745 11.046655 10.796253 9.572076 8.499403 29 C 10.855959 11.877915 11.756385 10.590645 9.437904 30 C 10.305159 11.424354 11.464021 10.394433 9.156260 31 C 8.941882 10.082106 10.177174 9.156361 7.889028 32 H 8.037870 8.492120 8.202307 7.416301 6.900798 33 H 9.087130 10.060642 10.124517 9.229459 8.163812 34 H 5.159292 6.045120 5.876328 4.760240 3.578591 35 H 6.797741 8.069427 8.394873 7.546072 6.169948 36 H 2.925076 4.245383 5.260859 5.279036 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330704 9.134863 8.768141 7.507060 6.515286 42 H 11.935346 12.947757 12.800218 11.615168 10.482574 43 H 11.012040 12.183273 12.308762 11.288430 10.018279 44 H 7.008974 8.169711 8.489792 7.733178 6.498508 45 H 5.362471 6.454192 6.740697 6.028505 4.845829 46 H 6.426919 7.412601 7.282006 6.126618 4.895136 47 H 6.781610 7.935119 8.076655 7.110986 5.798730 48 H 7.826564 8.927495 8.917239 7.806541 6.524586 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469491 6.254184 7.026256 7.080651 33 H 3.040263 3.527261 3.895290 3.877560 3.430230 34 H 3.200040 3.616567 5.002558 5.884003 5.639313 35 H 2.742177 4.021556 4.969126 5.020737 4.064979 36 H 7.287540 8.327895 9.606353 10.008042 9.165513 37 H 8.326447 9.167725 10.531471 11.147457 10.472973 38 H 10.061847 10.679264 12.065407 12.865183 12.365000 39 H 8.196394 8.277159 9.579677 10.692782 10.636740 40 H 5.934590 6.204020 7.555287 8.545859 8.357323 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457133 4.471224 5.688213 6.113002 5.416575 46 H 3.348265 3.695827 4.802780 5.519148 5.292173 47 H 4.008164 4.731919 5.658268 5.991886 5.437156 48 H 2.668162 3.178416 3.940003 4.283135 3.913509 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974554 4.164679 0.000000 34 H 4.434888 4.950592 4.913416 0.000000 35 H 2.795596 7.125431 4.725424 3.519430 0.000000 36 H 7.804286 8.852356 8.521453 5.292218 5.201300 37 H 9.091336 8.502529 9.252874 5.688044 6.804480 38 H 11.009256 9.259754 10.901144 7.068931 8.938568 39 H 9.471095 7.452465 9.514556 5.040268 8.089225 40 H 7.146230 6.508633 7.576355 2.788213 5.628597 41 H 3.371775 5.127282 4.112864 3.184807 4.515875 42 H 3.388295 7.785688 4.639523 6.936893 6.027649 43 H 2.134419 7.874716 3.947434 6.557148 4.532983 44 H 2.797408 5.164552 2.698689 3.628760 2.582694 45 H 4.098316 4.601374 3.800510 2.523073 3.094021 46 H 4.289809 7.314882 6.172589 2.630131 3.062831 47 H 4.443118 8.542945 6.760335 3.901400 2.515378 48 H 3.113492 7.776573 5.645934 3.730029 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305718 0.000000 38 H 4.709708 2.464662 0.000000 39 H 6.293393 4.959748 4.301510 0.000000 40 H 4.752454 4.297735 4.959515 2.479667 0.000000 41 H 8.259632 8.869304 10.176467 7.457764 5.543050 42 H 11.070249 12.230553 13.939323 11.678408 9.571238 43 H 9.653227 11.094030 13.090615 11.585086 9.263760 44 H 5.957566 7.007700 8.972116 8.261935 6.071001 45 H 4.828240 5.471365 7.275504 6.600829 4.537593 46 H 5.804918 6.862513 8.440025 6.354778 4.010099 47 H 5.388572 6.970163 8.868780 7.527683 5.132734 48 H 6.710701 8.106135 9.919354 8.072300 5.681584 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962647 4.503873 0.000000 45 H 4.552246 7.168349 6.065371 1.778310 0.000000 46 H 3.524309 6.482453 6.128953 4.755612 4.375897 47 H 4.896998 6.912702 6.021863 4.917779 4.847730 48 H 3.518099 5.185982 4.624876 4.443370 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360621 0.0722595 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9121589420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 613. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000137 -0.000003183 -0.000001488 2 9 -0.000001056 -0.000001383 -0.000000281 3 9 0.000001258 0.000003279 0.000001056 4 8 0.000000473 0.000000935 0.000000325 5 7 -0.000002283 0.000000860 0.000001043 6 7 -0.000002188 0.000001503 0.000001432 7 7 -0.000003213 0.000002384 0.000002099 8 7 0.000000559 -0.000001029 -0.000000708 9 7 0.000001237 0.000001184 0.000000139 10 6 -0.000002842 0.000002456 0.000001853 11 6 -0.000002643 0.000001322 0.000001325 12 6 -0.000001471 -0.000000365 0.000000334 13 6 -0.000000090 0.000000055 0.000000056 14 6 0.000000615 -0.000001184 -0.000000650 15 6 0.000002062 -0.000000892 -0.000001005 16 6 0.000000389 -0.000001704 -0.000000882 17 6 0.000000021 -0.000002909 -0.000001248 18 6 0.000000529 -0.000001681 -0.000000969 19 6 0.000001061 0.000000762 -0.000000075 20 6 0.000000593 -0.000001081 -0.000000591 21 6 0.000000117 -0.000001646 -0.000000737 22 6 0.000000390 -0.000001125 -0.000000581 23 6 0.000000891 0.000000108 -0.000000202 24 6 0.000001380 0.000000691 -0.000000083 25 6 0.000001311 0.000000062 -0.000000345 26 6 0.000000055 0.000000519 0.000000192 27 6 0.000000624 0.000001699 0.000000545 28 6 0.000000679 0.000002119 0.000000720 29 6 0.000000183 0.000001408 0.000000551 30 6 -0.000000372 0.000000198 0.000000192 31 6 -0.000000373 -0.000000248 0.000000022 32 1 -0.000003088 0.000003186 0.000002349 33 1 -0.000002761 0.000000943 0.000001262 34 1 0.000000562 0.000000642 0.000000060 35 1 0.000000178 -0.000001904 -0.000000889 36 1 -0.000000032 -0.000003689 -0.000001561 37 1 -0.000000426 -0.000002555 -0.000001016 38 1 -0.000000097 -0.000001538 -0.000000663 39 1 0.000001907 0.000001621 0.000000140 40 1 0.000001597 0.000000580 -0.000000255 41 1 0.000001008 0.000002293 0.000000700 42 1 0.000000283 0.000001774 0.000000696 43 1 -0.000000783 -0.000000400 0.000000071 44 1 -0.000002006 -0.000000964 0.000000171 45 1 -0.000001643 -0.000000604 0.000000232 46 1 0.000002507 -0.000000172 -0.000000855 47 1 0.000002552 -0.000001721 -0.000001543 48 1 0.000002208 -0.000000606 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001381 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 0.000000047 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= -9.09D-13 DEPred=-1.80D-11 R= 5.05D-02 Trust test= 5.05D-02 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.79878498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 0.00000 -0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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-0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000037 0.000004 NO Predicted change in Energy=-2.219470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963138 7.944565 6.662030 2 9 0 -2.015801 10.801297 2.890780 3 9 0 2.345727 9.537555 -0.061200 4 8 0 1.107300 8.410621 4.436693 5 7 0 1.135663 11.166827 5.059077 6 7 0 2.180018 10.896458 5.867480 7 7 0 2.709493 12.546064 4.417487 8 7 0 -0.482225 7.355802 6.490059 9 7 0 3.711472 4.228900 12.043215 10 6 0 3.096615 11.747706 5.447578 11 6 0 1.470273 12.146269 4.199443 12 6 0 -0.086467 10.391517 5.136537 13 6 0 -0.045272 9.172132 4.180293 14 6 0 -1.329644 8.305978 4.364294 15 6 0 -1.301548 7.077276 3.445356 16 6 0 -1.462148 7.859050 5.796980 17 6 0 -2.194867 7.254566 8.033984 18 6 0 -0.875721 7.013202 7.768935 19 6 0 2.937666 4.701881 11.323423 20 6 0 0.107754 6.425904 8.697054 21 6 0 -0.142631 6.375324 10.074510 22 6 0 0.779775 5.807967 10.939361 23 6 0 1.975782 5.288833 10.429602 24 6 0 2.242295 5.341837 9.057282 25 6 0 1.310343 5.908272 8.200330 26 6 0 0.058543 9.665425 2.742077 27 6 0 1.172711 9.356778 1.962734 28 6 0 1.261822 9.847909 0.669264 29 6 0 0.281015 10.645957 0.102857 30 6 0 -0.835392 10.960062 0.871442 31 6 0 -0.924254 10.467958 2.162709 32 1 0 4.075266 11.798942 5.903075 33 1 0 0.787112 12.529969 3.453954 34 1 0 0.980996 7.981515 5.302113 35 1 0 -2.195648 8.925370 4.117019 36 1 0 -2.751495 7.049349 8.936263 37 1 0 -1.056509 6.797072 10.478912 38 1 0 0.584915 5.771898 12.005119 39 1 0 3.171405 4.938557 8.670662 40 1 0 1.505991 5.947021 7.135033 41 1 0 1.964448 8.741290 2.369784 42 1 0 0.393637 11.009103 -0.911517 43 1 0 -1.635848 11.580363 0.485828 44 1 0 -0.933734 11.037854 4.901437 45 1 0 -0.172723 10.050780 6.169874 46 1 0 -0.412662 6.478411 3.654113 47 1 0 -2.188557 6.461744 3.609462 48 1 0 -1.281114 7.383880 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825007 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454594 3.842766 5.507815 2.825745 0.000000 6 N 5.983062 5.145357 6.084680 3.062231 1.348069 7 N 7.641367 5.263406 5.407596 4.435006 2.188806 8 N 2.555611 5.213262 7.461659 2.802774 4.380546 9 N 9.344183 12.639824 13.287737 9.062433 10.175845 10 C 7.256678 5.793937 5.982912 4.014399 2.081751 11 C 6.585877 3.959073 5.071971 3.760731 1.345452 12 C 4.073074 2.988925 5.801835 2.416363 1.449382 13 C 4.022422 2.863566 4.882691 1.405014 2.479047 14 C 2.842272 2.978032 5.883038 2.440264 3.839912 15 C 3.722911 3.832237 5.625968 2.926279 5.026780 16 C 1.734530 4.172452 7.185789 2.959168 4.270189 17 C 1.717148 6.250113 9.558297 5.018094 5.937027 18 C 2.539682 6.280593 8.835220 4.121770 5.351785 19 C 8.189205 11.526023 12.383206 8.033184 9.180674 20 C 3.984725 7.574059 9.560226 4.805088 6.063648 21 C 4.697106 8.643147 10.905240 6.122886 7.053163 22 C 6.072068 9.875639 11.720682 7.011831 7.963779 23 C 6.755771 10.156467 11.324550 6.812839 8.006195 24 C 6.293485 9.271614 10.038001 5.661756 7.151279 25 C 4.977499 7.949607 9.082764 4.524151 6.127837 26 C 5.240033 2.369647 3.620210 2.355026 2.963594 27 C 6.417396 3.621397 2.346265 2.649522 3.586780 28 C 7.575371 4.072701 1.343409 4.035244 4.585402 29 C 7.800307 3.615523 2.349150 4.945868 5.056268 30 C 6.866690 2.344419 3.607334 4.794238 4.632936 31 C 5.546931 1.353765 4.062536 3.678431 3.622240 32 H 8.060481 6.868064 6.608915 4.737068 3.123005 33 H 6.736620 3.340927 4.872385 4.247037 2.134494 34 H 4.172161 4.769328 5.748815 0.974185 3.198313 35 H 2.833390 2.248357 6.201321 3.358069 4.124226 36 H 2.453231 7.153057 10.636127 6.081899 6.862667 37 H 4.418208 8.633296 11.409620 6.617705 7.298972 38 H 6.771836 10.729854 12.762315 8.032236 8.812269 39 H 7.120625 9.730666 9.903431 5.851687 7.481920 40 H 4.918031 7.347156 8.085967 3.675502 5.629664 41 H 6.583255 4.511924 2.586329 2.261893 3.715160 42 H 8.832777 4.506222 2.588271 5.988721 6.018594 43 H 7.288772 2.556385 4.508353 5.760336 5.363478 44 H 4.097145 2.295554 6.134617 3.359190 2.079397 45 H 3.530549 3.835710 6.740347 2.707858 2.047267 46 H 4.207386 4.673337 5.547127 2.579952 5.133467 47 H 3.480935 4.402053 6.595005 3.917283 5.940507 48 H 4.618726 3.530178 4.882198 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473409 6.435949 0.000000 9 N 9.216366 11.328324 7.629034 0.000000 10 C 1.319505 1.359532 5.760528 10.020625 0.000000 11 C 2.201843 1.320244 5.657539 11.368046 2.088465 12 C 2.434378 3.602291 3.347269 10.005219 3.473904 13 C 3.282044 4.362156 2.970691 10.018694 4.255708 14 C 4.613879 5.856260 2.477868 10.049938 5.710584 15 C 5.707375 6.851359 3.165294 10.352140 6.720539 16 C 4.743015 6.424460 1.301486 8.885932 6.002171 17 C 6.090709 8.070424 2.308050 7.753286 7.407941 18 C 5.294597 7.395845 1.381209 6.860332 6.601794 19 C 8.289399 10.453480 6.488479 1.157837 9.175755 20 C 5.682132 7.908230 2.466498 5.386131 6.914765 21 C 6.598064 8.843899 3.731615 4.830843 7.795108 22 C 7.319659 9.573955 4.876958 3.508105 8.414745 23 C 7.231883 9.452580 5.082731 2.596118 8.233704 24 C 6.405664 8.581775 4.250846 3.508976 7.402364 25 C 5.574991 7.767098 2.869437 4.832544 6.698314 26 C 3.972939 4.258241 4.435556 11.375890 4.570067 27 C 4.316517 4.308022 5.219137 11.591227 4.643499 28 C 5.381819 4.839934 6.567644 12.920558 5.459668 29 C 6.074524 5.303201 7.225234 13.982805 6.140643 30 C 5.835849 5.258901 6.684630 13.812713 6.084577 31 C 4.852365 4.754646 5.348538 12.571404 5.347477 32 H 2.099454 2.151859 6.391930 9.753933 1.080675 33 H 3.230116 2.150396 6.131978 12.297766 3.149647 34 H 3.202216 4.960380 1.985887 8.184136 4.322176 35 H 5.108400 6.104106 3.321247 10.944199 6.143616 36 H 6.966886 8.969705 3.350734 7.705714 8.273203 37 H 6.967452 9.163763 4.068529 5.637038 8.189722 38 H 8.153287 10.391117 5.836388 3.486783 9.220643 39 H 6.658623 8.727945 4.893578 3.488468 7.533815 40 H 5.153439 7.237461 2.520646 5.648570 6.247042 41 H 4.114012 4.384574 4.988231 10.816147 4.448950 42 H 7.011323 6.010301 8.300426 14.993475 6.949080 43 H 6.632551 5.939066 7.431592 14.704117 6.858803 44 H 3.263232 3.972658 4.035478 10.906181 4.128666 45 H 2.518333 4.195767 2.731523 9.136597 3.753643 46 H 5.580333 6.866367 2.969384 9.614875 6.580047 47 H 6.621916 7.852563 3.465364 10.532053 7.697604 48 H 6.029984 6.830430 4.170225 11.310441 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956700 2.519008 1.506616 2.483365 17 C 7.215657 4.762458 4.811315 3.914167 4.678136 18 C 6.677825 4.354934 4.269541 3.669999 4.344971 19 C 10.407846 8.932799 8.938981 8.923504 9.256208 20 C 7.403212 5.333019 5.288319 4.936962 5.476381 21 C 8.391763 6.365260 6.524830 6.143532 6.766203 22 C 9.277788 7.445272 7.594953 7.343106 7.880556 23 C 9.278731 7.635888 7.630107 7.537702 7.919540 24 C 8.396125 6.804016 6.609776 6.600682 6.860341 25 C 7.412509 5.606906 5.352679 5.237719 5.549624 26 C 3.204915 2.506327 1.524002 2.531156 3.007152 27 C 3.587850 3.567806 2.536758 3.624010 3.676445 28 C 4.217590 4.697863 3.806900 4.769328 4.685505 29 C 4.521868 5.053486 4.347886 5.121482 5.139289 30 C 4.218858 4.367513 3.843108 4.414574 4.681704 31 C 3.563534 3.090531 2.553903 3.112150 3.644757 32 H 3.131930 4.459646 5.181403 6.616773 7.566018 33 H 1.081521 2.857832 3.534897 4.811598 5.839044 34 H 4.335949 2.641023 1.931133 2.514724 3.078181 35 H 4.880569 2.763629 2.165413 1.093049 2.160093 36 H 8.138758 5.719299 5.869336 4.950119 5.679189 37 H 8.627298 6.511681 6.807064 6.303963 7.043399 38 H 10.116573 8.304761 8.554919 8.274618 8.861845 39 H 8.650824 7.269012 6.959424 7.081226 7.203141 40 H 6.859274 5.126739 4.640932 4.613296 4.772156 41 H 3.896889 3.818956 2.739077 3.875385 3.820016 42 H 5.345484 6.098432 5.430804 6.173392 6.108621 43 H 4.874338 5.044109 4.688132 5.085062 5.398921 44 H 2.738728 1.091277 2.188682 2.812190 4.235756 45 H 3.312568 1.091479 2.178692 2.764583 4.187955 46 H 5.997286 4.197187 2.769111 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487137 3.722536 1.400321 26 C 3.861079 6.236536 5.759900 10.323063 6.779283 27 C 4.887444 7.253961 6.587897 10.602152 7.421268 28 C 6.137511 8.538924 7.937883 11.949944 8.802693 29 C 6.574839 8.974091 8.561758 12.972701 9.575965 30 C 5.854061 8.178073 7.946996 12.753224 9.093312 31 C 4.505958 6.812651 6.585398 11.492640 7.752477 32 H 6.796834 8.031605 7.134214 9.002366 7.239959 33 H 5.689150 7.595969 7.198527 11.306299 8.075348 34 H 2.495765 4.251785 3.235775 7.130269 3.835114 35 H 2.120692 4.258427 4.328404 9.804134 5.703483 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735477 2.724587 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775723 4.026679 2.685354 4.598117 2.150420 41 H 4.926011 7.182855 6.340637 9.870747 6.988753 42 H 7.640073 10.040861 9.639956 13.998104 10.649511 43 H 6.487425 8.717779 8.630203 13.626593 9.850525 44 H 3.344550 5.071151 4.942037 9.817036 6.063125 45 H 2.570088 3.922090 3.504010 8.052597 4.427758 46 H 2.756712 4.791862 4.175187 8.555646 5.069994 47 H 2.695435 4.494998 4.396460 9.427645 5.581928 48 H 3.437629 5.711862 5.399781 10.230801 6.521905 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039267 9.088214 9.051431 7.958894 6.743570 27 C 8.741859 9.660657 9.427669 8.221701 7.128726 28 C 10.123733 11.046646 10.796254 9.572087 8.499415 29 C 10.855950 11.877910 11.756389 10.590658 9.437916 30 C 10.305154 11.424353 11.464029 10.394449 9.156274 31 C 8.941878 10.082106 10.177183 9.156379 7.889045 32 H 8.037858 8.492127 8.202366 7.416401 6.900882 33 H 9.087125 10.060650 10.124557 9.229522 8.163868 34 H 5.159279 6.045111 5.876332 4.760259 3.578613 35 H 6.797743 8.069430 8.394875 7.546075 6.169950 36 H 2.925079 4.245385 5.260857 5.279032 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330689 9.134850 8.768139 7.507070 6.515298 42 H 11.935338 12.947750 12.800221 11.615180 10.482585 43 H 11.012037 12.183273 12.308772 11.288446 10.018294 44 H 7.008974 8.169722 8.489825 7.733228 6.498553 45 H 5.362469 6.454202 6.740734 6.028564 4.845886 46 H 6.426900 7.412573 7.281965 6.126567 4.895089 47 H 6.781602 7.935102 8.076617 7.110934 5.798681 48 H 7.826553 8.927477 8.917208 7.806502 6.524552 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469485 6.254180 7.026254 7.080650 33 H 3.040263 3.527260 3.895291 3.877562 3.430233 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969124 5.020735 4.064977 36 H 7.287532 8.327888 9.606348 10.008036 9.165504 37 H 8.326429 9.167704 10.531451 11.147440 10.472958 38 H 10.061837 10.679249 12.065391 12.865172 12.364994 39 H 8.196420 8.277182 9.579697 10.692804 10.636765 40 H 5.934619 6.204046 7.555310 8.545881 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987368 4.914033 4.965438 4.031945 45 H 3.457134 4.471225 5.688214 6.113003 5.416577 46 H 3.348268 3.695831 4.802784 5.519153 5.292178 47 H 4.008165 4.731918 5.658267 5.991886 5.437156 48 H 2.668162 3.178414 3.940001 4.283136 3.913512 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434888 4.950597 4.913422 0.000000 35 H 2.795595 7.125431 4.725425 3.519429 0.000000 36 H 7.804277 8.852318 8.521423 5.292209 5.201301 37 H 9.091322 8.502476 9.252842 5.688021 6.804482 38 H 11.009251 9.259738 10.901139 7.068916 8.938570 39 H 9.471121 7.452609 9.514643 5.040298 8.089227 40 H 7.146256 6.508753 7.576433 2.788258 5.628597 41 H 3.371774 5.127273 4.112863 3.184806 4.515874 42 H 3.388295 7.785685 4.639525 6.936893 6.027646 43 H 2.134418 7.874717 3.947437 6.557147 4.532981 44 H 2.797410 5.164554 2.698690 3.628766 2.582697 45 H 4.098318 4.601375 3.800510 2.523081 3.094025 46 H 4.289813 7.314873 6.172591 2.630115 3.062831 47 H 4.443119 8.542939 6.760336 3.901389 2.515377 48 H 3.113495 7.776565 5.645936 3.730016 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305729 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869280 10.176447 7.457786 5.543079 42 H 11.070243 12.230536 13.939311 11.678428 9.571258 43 H 9.653218 11.094018 13.090612 11.585110 9.263781 44 H 5.957537 7.007676 8.972117 8.262000 6.071062 45 H 4.828206 5.471335 7.275502 6.600905 4.537671 46 H 5.804931 6.862504 8.440001 6.354718 4.010039 47 H 5.388599 6.970174 8.868771 7.527618 5.132668 48 H 6.710716 8.106133 9.919339 8.072253 5.681540 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503874 0.000000 45 H 4.552247 7.168350 6.065372 1.778309 0.000000 46 H 3.524312 6.482459 6.128958 4.755613 4.375894 47 H 4.896997 6.912702 6.021863 4.917780 4.847729 48 H 3.518094 5.185983 4.624881 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119922608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000022 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3525 3316. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1613 1396. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000217 -0.000003314 -0.000001371 2 9 -0.000000921 -0.000001423 -0.000000299 3 9 0.000001252 0.000003264 0.000001042 4 8 0.000000552 0.000001005 0.000000080 5 7 -0.000001687 0.000000712 0.000001242 6 7 -0.000002455 0.000001349 0.000000753 7 7 -0.000002776 0.000002230 0.000001615 8 7 0.000000663 -0.000001064 -0.000000162 9 7 0.000001248 0.000001236 0.000000179 10 6 -0.000003152 0.000002663 0.000002534 11 6 -0.000003084 0.000001367 0.000001706 12 6 -0.000001578 -0.000000120 0.000000379 13 6 0.000000018 0.000000048 -0.000000087 14 6 0.000000585 -0.000001211 -0.000000911 15 6 0.000002110 -0.000000879 -0.000001039 16 6 0.000000615 -0.000001650 -0.000000893 17 6 0.000000347 -0.000002992 -0.000001461 18 6 0.000000384 -0.000001702 -0.000000912 19 6 0.000001115 0.000000689 -0.000000037 20 6 0.000000613 -0.000001083 -0.000000677 21 6 0.000000090 -0.000001714 -0.000000950 22 6 0.000000253 -0.000001104 -0.000000589 23 6 0.000000990 0.000000090 -0.000000301 24 6 0.000001508 0.000000695 0.000000025 25 6 0.000001031 0.000000287 -0.000000273 26 6 -0.000000076 0.000000478 0.000000273 27 6 0.000000699 0.000001687 0.000000448 28 6 0.000000677 0.000002107 0.000000833 29 6 0.000000232 0.000001378 0.000000530 30 6 -0.000000351 0.000000225 0.000000197 31 6 -0.000000580 -0.000000122 0.000000160 32 1 -0.000003012 0.000003211 0.000002292 33 1 -0.000002801 0.000000942 0.000001198 34 1 0.000000501 0.000000540 0.000000257 35 1 0.000000114 -0.000001764 -0.000000873 36 1 -0.000000021 -0.000003616 -0.000001715 37 1 -0.000000403 -0.000002664 -0.000001014 38 1 -0.000000113 -0.000001590 -0.000000629 39 1 0.000001923 0.000001689 0.000000142 40 1 0.000001657 0.000000598 -0.000000222 41 1 0.000001014 0.000002256 0.000000674 42 1 0.000000263 0.000001785 0.000000698 43 1 -0.000000742 -0.000000390 0.000000056 44 1 -0.000002073 -0.000000956 0.000000140 45 1 -0.000001591 -0.000000667 0.000000231 46 1 0.000002518 -0.000000186 -0.000000826 47 1 0.000002487 -0.000001748 -0.000001522 48 1 0.000002175 -0.000000572 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000104 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -2.41D-11 DEPred=-2.22D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.34932966D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34563 0.65437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 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-0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 -0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 -0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.788742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.944535 6.662019 2 9 0 -2.015796 10.801310 2.890791 3 9 0 2.345714 9.537551 -0.061209 4 8 0 1.107295 8.410606 4.436684 5 7 0 1.135679 11.166810 5.059077 6 7 0 2.180034 10.896433 5.867476 7 7 0 2.709514 12.546042 4.417488 8 7 0 -0.482227 7.355807 6.490060 9 7 0 3.711484 4.228945 12.043230 10 6 0 3.096634 11.747680 5.447577 11 6 0 1.470291 12.146254 4.199446 12 6 0 -0.086456 10.391508 5.136539 13 6 0 -0.045273 9.172127 4.180291 14 6 0 -1.329650 8.305981 4.364294 15 6 0 -1.301568 7.077284 3.445349 16 6 0 -1.462152 7.859045 5.796978 17 6 0 -2.194877 7.254538 8.033973 18 6 0 -0.875726 7.013193 7.768931 19 6 0 2.937675 4.701916 11.323434 20 6 0 0.107752 6.425905 8.697053 21 6 0 -0.142647 6.375301 10.074506 22 6 0 0.779761 5.807955 10.939360 23 6 0 1.975787 5.288856 10.429609 24 6 0 2.242314 5.341884 9.057292 25 6 0 1.310359 5.908308 8.200337 26 6 0 0.058541 9.665424 2.742076 27 6 0 1.172704 9.356773 1.962729 28 6 0 1.261814 9.847909 0.669261 29 6 0 0.281010 10.645967 0.102860 30 6 0 -0.835391 10.960075 0.871450 31 6 0 -0.924253 10.467966 2.162715 32 1 0 4.075286 11.798909 5.903072 33 1 0 0.787131 12.529960 3.453960 34 1 0 0.980993 7.981504 5.302106 35 1 0 -2.195651 8.925382 4.117026 36 1 0 -2.751508 7.049310 8.936248 37 1 0 -1.056541 6.797021 10.478903 38 1 0 0.584890 5.771868 12.005116 39 1 0 3.171438 4.938631 8.670678 40 1 0 1.506019 5.947075 7.135043 41 1 0 1.964438 8.741278 2.369773 42 1 0 0.393631 11.009116 -0.911513 43 1 0 -1.635845 11.580384 0.485841 44 1 0 -0.933720 11.037852 4.901443 45 1 0 -0.172710 10.050769 6.169875 46 1 0 -0.412686 6.478411 3.654098 47 1 0 -2.188581 6.461757 3.609456 48 1 0 -1.281138 7.383893 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825018 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662387 4.225984 4.799450 0.000000 5 N 5.454620 3.842765 5.507812 2.825746 0.000000 6 N 5.983087 5.145356 6.084679 3.062233 1.348069 7 N 7.641393 5.263406 5.407596 4.435008 2.188806 8 N 2.555611 5.213258 7.461661 2.802773 4.380534 9 N 9.344184 12.639812 13.287741 9.062430 10.175812 10 C 7.256704 5.793937 5.982915 4.014403 2.081751 11 C 6.585902 3.959072 5.071970 3.760733 1.345452 12 C 4.073098 2.988924 5.801834 2.416363 1.449382 13 C 4.022432 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978032 5.883038 2.440264 3.839911 15 C 3.722895 3.832235 5.625969 2.926280 5.026780 16 C 1.734531 4.172453 7.185790 2.959168 4.270191 17 C 1.717148 6.250118 9.558299 5.018100 5.937043 18 C 2.539683 6.280592 8.835222 4.121773 5.351785 19 C 8.189206 11.526012 12.383210 8.033182 9.180644 20 C 3.984725 7.574054 9.560229 4.805088 6.063637 21 C 4.697105 8.643147 10.905250 6.122896 7.053170 22 C 6.072068 9.875636 11.720692 7.011838 7.963777 23 C 6.755772 10.156458 11.324553 6.812837 8.006169 24 C 6.293487 9.271600 10.037997 5.661744 7.151233 25 C 4.977501 7.949594 9.082759 4.524137 6.127795 26 C 5.240040 2.369646 3.620210 2.355026 2.963593 27 C 6.417400 3.621397 2.346265 2.649521 3.586778 28 C 7.575374 4.072701 1.343409 4.035244 4.585400 29 C 7.800312 3.615524 2.349150 4.945868 5.056266 30 C 6.866697 2.344419 3.607334 4.794238 4.632934 31 C 5.546939 1.353764 4.062536 3.678430 3.622239 32 H 8.060506 6.868064 6.608918 4.737073 3.123005 33 H 6.736643 3.340926 4.872381 4.247037 2.134494 34 H 4.172168 4.769327 5.748816 0.974185 3.198307 35 H 2.833391 2.248356 6.201322 3.358069 4.124224 36 H 2.453230 7.153064 10.636129 6.081905 6.862688 37 H 4.418207 8.633304 11.409636 6.617723 7.299000 38 H 6.771835 10.729854 12.762330 8.032248 8.812277 39 H 7.120627 9.730646 9.903420 5.851666 7.481857 40 H 4.918035 7.347139 8.085953 3.675474 5.629602 41 H 6.583258 4.511924 2.586328 2.261893 3.715159 42 H 8.832781 4.506222 2.588272 5.988721 6.018592 43 H 7.288779 2.556385 4.508353 5.760336 5.363476 44 H 4.097172 2.295553 6.134616 3.359191 2.079397 45 H 3.530578 3.835709 6.740346 2.707859 2.047267 46 H 4.207371 4.673334 5.547127 2.579954 5.133468 47 H 3.480909 4.402051 6.595007 3.917284 5.940508 48 H 4.618711 3.530174 4.882201 3.304301 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473397 6.435938 0.000000 9 N 9.216326 11.328282 7.629035 0.000000 10 C 1.319505 1.359532 5.760518 10.020581 0.000000 11 C 2.201843 1.320244 5.657528 11.368011 2.088465 12 C 2.434378 3.602291 3.347258 10.005195 3.473904 13 C 3.282045 4.362157 2.970687 10.018687 4.255710 14 C 4.613879 5.856261 2.477870 10.049941 5.710586 15 C 5.707377 6.851361 3.165306 10.352163 6.720543 16 C 4.743017 6.424463 1.301486 8.885933 6.002174 17 C 6.090727 8.070441 2.308050 7.753286 7.407959 18 C 5.294597 7.395845 1.381209 6.860332 6.601795 19 C 8.289363 10.453442 6.488480 1.157837 9.175716 20 C 5.682119 7.908218 2.466498 5.386132 6.914752 21 C 6.598074 8.843908 3.731616 4.830843 7.795118 22 C 7.319657 9.573953 4.876960 3.508104 8.414744 23 C 7.231852 9.452549 5.082732 2.596118 8.233671 24 C 6.405608 8.581721 4.250846 3.508976 7.402305 25 C 5.574941 7.767051 2.869436 4.832544 6.698263 26 C 3.972939 4.258242 4.435555 11.375885 4.570070 27 C 4.316517 4.308023 5.219137 11.591226 4.643502 28 C 5.381819 4.839934 6.567645 12.920558 5.459670 29 C 6.074523 5.303201 7.225234 13.982802 6.140645 30 C 5.835848 5.258900 6.684628 13.812706 6.084578 31 C 4.852364 4.754646 5.348536 12.571397 5.347478 32 H 2.099454 2.151859 6.391919 9.753884 1.080675 33 H 3.230116 2.150396 6.131968 12.297734 3.149647 34 H 3.202210 4.960376 1.985886 8.184133 4.322173 35 H 5.108399 6.104105 3.321246 10.944198 6.143616 36 H 6.966909 8.969728 3.350733 7.705716 8.273226 37 H 6.967485 9.163796 4.068531 5.637037 8.189757 38 H 8.153298 10.391128 5.836390 3.486782 9.220656 39 H 6.658545 8.727868 4.893577 3.488469 7.533732 40 H 5.153364 7.237393 2.520645 5.648570 6.246968 41 H 4.114013 4.384576 4.988233 10.816149 4.448955 42 H 7.011321 6.010300 8.300426 14.993473 6.949081 43 H 6.632550 5.939065 7.431590 14.704109 6.858803 44 H 3.263232 3.972657 4.035468 10.906156 4.128665 45 H 2.518332 4.195767 2.731509 9.136570 3.753642 46 H 5.580337 6.866370 2.969401 9.614906 6.580053 47 H 6.621918 7.852564 3.465378 10.532082 7.697608 48 H 6.029986 6.830432 4.170236 11.310465 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434288 2.956702 2.519009 1.506616 2.483365 17 C 7.215673 4.762473 4.811321 3.914166 4.678129 18 C 6.677824 4.354934 4.269542 3.670001 4.344976 19 C 10.407814 8.932777 8.938975 8.923508 9.256230 20 C 7.403200 5.333009 5.288317 4.936964 5.476393 21 C 8.391770 6.365265 6.524836 6.143535 6.766210 22 C 9.277786 7.445269 7.594956 7.343109 7.880567 23 C 9.278705 7.635869 7.630102 7.537705 7.919559 24 C 8.396079 6.803983 6.609762 6.600685 6.860366 25 C 7.412468 5.606874 5.352665 5.237720 5.549647 26 C 3.204916 2.506327 1.524002 2.531156 3.007151 27 C 3.587850 3.567805 2.536758 3.624011 3.676446 28 C 4.217589 4.697861 3.806900 4.769329 4.685505 29 C 4.521866 5.053484 4.347885 5.121482 5.139288 30 C 4.218857 4.367511 3.843107 4.414574 4.681703 31 C 3.563533 3.090530 2.553902 3.112150 3.644755 32 H 3.131930 4.459646 5.181405 6.616775 7.566023 33 H 1.081521 2.857832 3.534897 4.811597 5.839042 34 H 4.335944 2.641019 1.931133 2.514726 3.078189 35 H 4.880568 2.763627 2.165413 1.093049 2.160093 36 H 8.138779 5.719317 5.869343 4.950118 5.679180 37 H 8.627326 6.511702 6.807078 6.303967 7.043399 38 H 10.116581 8.304766 8.554926 8.274621 8.861854 39 H 8.650759 7.268967 6.959403 7.081227 7.203172 40 H 6.859214 5.126693 4.640908 4.613297 4.772187 41 H 3.896890 3.818956 2.739077 3.875386 3.820018 42 H 5.345482 6.098430 5.430804 6.173393 6.108621 43 H 4.874336 5.044107 4.688132 5.085063 5.398920 44 H 2.738727 1.091277 2.188682 2.812190 4.235755 45 H 3.312567 1.091479 2.178692 2.764583 4.187956 46 H 5.997287 4.197188 2.769111 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758549 2.487137 3.722536 1.400321 26 C 3.861080 6.236540 5.759901 10.323059 6.779282 27 C 4.887445 7.253964 6.587900 10.602152 7.421269 28 C 6.137512 8.538927 7.937885 11.949944 8.802694 29 C 6.574840 8.974094 8.561760 12.972698 9.575965 30 C 5.854062 8.178077 7.946997 12.753218 9.093310 31 C 4.505959 6.812656 6.585398 11.492633 7.752475 32 H 6.796837 8.031624 7.134215 9.002322 7.239946 33 H 5.689152 7.595984 7.198527 11.306270 8.075337 34 H 2.495767 4.251791 3.235778 7.130267 3.835115 35 H 2.120692 4.258426 4.328404 9.804133 5.703481 36 H 3.489001 1.079841 2.209636 6.601191 2.936190 37 H 4.817970 2.735473 2.724586 4.588732 2.160623 38 H 6.862045 5.069062 4.649682 2.673029 3.405687 39 H 6.185234 5.879299 4.636431 2.673537 3.405709 40 H 3.775724 4.026682 2.685355 4.598117 2.150420 41 H 4.926012 7.182859 6.340641 9.870749 6.988756 42 H 7.640074 10.040864 9.639958 13.998102 10.649512 43 H 6.487427 8.717784 8.630204 13.626586 9.850522 44 H 3.344553 5.071166 4.942037 9.817013 6.063116 45 H 2.570091 3.922108 3.504009 8.052571 4.427746 46 H 2.756713 4.791856 4.175195 8.555675 5.070011 47 H 2.695434 4.494986 4.396465 9.427672 5.581942 48 H 3.437628 5.711856 5.399786 10.230823 6.521917 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039273 9.088218 9.051427 7.958883 6.743559 27 C 8.741868 9.660664 9.427669 8.221693 7.128718 28 C 10.123742 11.046653 10.796255 9.572080 8.499407 29 C 10.855957 11.877915 11.756387 10.590650 9.437908 30 C 10.305158 11.424355 11.464024 10.394439 9.156265 31 C 8.941882 10.082107 10.177177 9.156367 7.889034 32 H 8.037869 8.492126 8.202330 7.416337 6.900828 33 H 9.087131 10.060647 10.124533 9.229481 8.163831 34 H 5.159289 6.045118 5.876330 4.760247 3.578599 35 H 6.797742 8.069428 8.394874 7.546073 6.169949 36 H 2.925077 4.245384 5.260859 5.279035 4.282781 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330700 9.134860 8.768141 7.507064 6.515291 42 H 11.935345 12.947756 12.800220 11.615172 10.482578 43 H 11.012040 12.183274 12.308766 11.288436 10.018284 44 H 7.008977 8.169717 8.489805 7.733196 6.498524 45 H 5.362473 6.454198 6.740711 6.028526 4.845850 46 H 6.426912 7.412590 7.281991 6.126600 4.895120 47 H 6.781607 7.935113 8.076642 7.110968 5.798714 48 H 7.826560 8.927489 8.917228 7.806527 6.524574 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469489 6.254183 7.026255 7.080650 33 H 3.040261 3.527258 3.895287 3.877558 3.430229 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064978 36 H 7.287537 8.327893 9.606352 10.008039 9.165509 37 H 8.326442 9.167720 10.531466 11.147453 10.472969 38 H 10.061845 10.679261 12.065403 12.865181 12.364999 39 H 8.196403 8.277167 9.579684 10.692790 10.636749 40 H 5.934599 6.204029 7.555295 8.545866 8.357330 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987366 4.914031 4.965435 4.031943 45 H 3.457134 4.471224 5.688213 6.113002 5.416575 46 H 3.348267 3.695830 4.802783 5.519151 5.292176 47 H 4.008165 4.731919 5.658268 5.991886 5.437156 48 H 2.668162 3.178416 3.940003 4.283135 3.913510 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974553 4.164679 0.000000 34 H 4.434888 4.950594 4.913418 0.000000 35 H 2.795595 7.125431 4.725423 3.519430 0.000000 36 H 7.804282 8.852342 8.521442 5.292215 5.201300 37 H 9.091332 8.502514 9.252866 5.688038 6.804482 38 H 11.009255 9.259753 10.901146 7.068927 8.938569 39 H 9.471104 7.452516 9.514585 5.040278 8.089225 40 H 7.146238 6.508674 7.576380 2.788227 5.628597 41 H 3.371775 5.127279 4.112861 3.184807 4.515875 42 H 3.388295 7.785687 4.639521 6.936893 6.027648 43 H 2.134419 7.874716 3.947434 6.557148 4.532982 44 H 2.797408 5.164553 2.698689 3.628762 2.582695 45 H 4.098317 4.601374 3.800510 2.523076 3.094023 46 H 4.289811 7.314880 6.172589 2.630126 3.062831 47 H 4.443118 8.542944 6.760334 3.901396 2.515377 48 H 3.113493 7.776571 5.645933 3.730024 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305721 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293392 4.959748 4.301510 0.000000 40 H 4.752452 4.297734 4.959514 2.479668 0.000000 41 H 8.259631 8.869298 10.176462 7.457772 5.543060 42 H 11.070247 12.230549 13.939320 11.678415 9.571245 43 H 9.653223 11.094027 13.090615 11.585094 9.263766 44 H 5.957556 7.007695 8.972119 8.261957 6.071021 45 H 4.828227 5.471358 7.275506 6.600856 4.537619 46 H 5.804922 6.862509 8.440016 6.354757 4.010078 47 H 5.388582 6.970167 8.868777 7.527661 5.132712 48 H 6.710707 8.106134 9.919349 8.072283 5.681568 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503872 0.000000 45 H 4.552246 7.168349 6.065371 1.778310 0.000000 46 H 3.524312 6.482456 6.128956 4.755613 4.375896 47 H 4.896999 6.912702 6.021862 4.917779 4.847730 48 H 3.518097 5.185983 4.624878 4.443370 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360623 0.0722593 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9121032408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000012 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000078 -0.000003209 -0.000001462 2 9 -0.000001058 -0.000001369 -0.000000287 3 9 0.000001252 0.000003279 0.000001058 4 8 0.000000464 0.000000960 0.000000290 5 7 -0.000002205 0.000000846 0.000000954 6 7 -0.000002247 0.000001531 0.000001456 7 7 -0.000003237 0.000002404 0.000001989 8 7 0.000000581 -0.000001047 -0.000000661 9 7 0.000001258 0.000001168 0.000000157 10 6 -0.000002790 0.000002417 0.000001934 11 6 -0.000002692 0.000001373 0.000001391 12 6 -0.000001575 -0.000000311 0.000000340 13 6 -0.000000033 0.000000002 0.000000037 14 6 0.000000606 -0.000001187 -0.000000686 15 6 0.000002067 -0.000000918 -0.000001043 16 6 0.000000445 -0.000001646 -0.000000905 17 6 0.000000135 -0.000002910 -0.000001304 18 6 0.000000472 -0.000001704 -0.000000867 19 6 0.000001051 0.000000765 -0.000000071 20 6 0.000000591 -0.000001069 -0.000000679 21 6 0.000000129 -0.000001661 -0.000000743 22 6 0.000000326 -0.000001095 -0.000000557 23 6 0.000000915 0.000000101 -0.000000197 24 6 0.000001392 0.000000696 -0.000000128 25 6 0.000001271 0.000000094 -0.000000326 26 6 0.000000058 0.000000488 0.000000201 27 6 0.000000588 0.000001710 0.000000576 28 6 0.000000687 0.000002120 0.000000718 29 6 0.000000199 0.000001402 0.000000559 30 6 -0.000000383 0.000000211 0.000000187 31 6 -0.000000356 -0.000000269 0.000000028 32 1 -0.000003068 0.000003191 0.000002348 33 1 -0.000002729 0.000000917 0.000001300 34 1 0.000000559 0.000000627 0.000000072 35 1 0.000000169 -0.000001890 -0.000000863 36 1 -0.000000054 -0.000003668 -0.000001572 37 1 -0.000000424 -0.000002559 -0.000001002 38 1 -0.000000103 -0.000001529 -0.000000665 39 1 0.000001911 0.000001614 0.000000123 40 1 0.000001618 0.000000565 -0.000000244 41 1 0.000001006 0.000002289 0.000000692 42 1 0.000000275 0.000001775 0.000000696 43 1 -0.000000782 -0.000000399 0.000000060 44 1 -0.000001981 -0.000000980 0.000000207 45 1 -0.000001626 -0.000000625 0.000000205 46 1 0.000002500 -0.000000164 -0.000000847 47 1 0.000002546 -0.000001728 -0.000001540 48 1 0.000002197 -0.000000605 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001380 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 0.000000045 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= 2.36D-11 DEPred=-4.79D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.03311641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12109 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22659 -0.00000 0.00000 0.00001 0.00001 1.22660 D6 -0.89400 0.00000 0.00000 0.00001 0.00001 -0.89399 D7 -2.99176 -0.00000 0.00000 0.00001 0.00001 -2.99175 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 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D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.853526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.944580 6.662035 2 9 0 -2.015803 10.801292 2.890776 3 9 0 2.345731 9.537558 -0.061198 4 8 0 1.107303 8.410626 4.436696 5 7 0 1.135658 11.166833 5.059076 6 7 0 2.180012 10.896468 5.867480 7 7 0 2.709484 12.546074 4.417485 8 7 0 -0.482223 7.355799 6.490059 9 7 0 3.711466 4.228881 12.043211 10 6 0 3.096608 11.747719 5.447578 11 6 0 1.470265 12.146275 4.199441 12 6 0 -0.086470 10.391519 5.136535 13 6 0 -0.045271 9.172134 4.180293 14 6 0 -1.329641 8.305976 4.364294 15 6 0 -1.301539 7.077273 3.445359 16 6 0 -1.462145 7.859051 5.796981 17 6 0 -2.194862 7.254580 8.033989 18 6 0 -0.875718 7.013205 7.768937 19 6 0 2.937662 4.701866 11.323420 20 6 0 0.107755 6.425903 8.697054 21 6 0 -0.142625 6.375331 10.074512 22 6 0 0.779779 5.807970 10.939362 23 6 0 1.975779 5.288823 10.429600 24 6 0 2.242287 5.341819 9.057279 25 6 0 1.310337 5.908258 8.200328 26 6 0 0.058545 9.665425 2.742076 27 6 0 1.172714 9.356780 1.962736 28 6 0 1.261825 9.847910 0.669265 29 6 0 0.281015 10.645954 0.102855 30 6 0 -0.835392 10.960056 0.871439 31 6 0 -0.924255 10.467954 2.162707 32 1 0 4.075257 11.798958 5.903076 33 1 0 0.787104 12.529972 3.453951 34 1 0 0.980998 7.981518 5.302114 35 1 0 -2.195647 8.925365 4.117017 36 1 0 -2.751489 7.049368 8.936270 37 1 0 -1.056498 6.797090 10.478915 38 1 0 0.584923 5.771908 12.005121 39 1 0 3.171392 4.938529 8.670657 40 1 0 1.505982 5.947001 7.135030 41 1 0 1.964452 8.741295 2.369787 42 1 0 0.393638 11.009100 -0.911519 43 1 0 -1.635851 11.580355 0.485823 44 1 0 -0.933739 11.037853 4.901434 45 1 0 -0.172726 10.050784 6.169873 46 1 0 -0.412653 6.478410 3.654119 47 1 0 -2.188547 6.461738 3.609464 48 1 0 -1.281104 7.383874 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825000 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454583 3.842766 5.507815 2.825746 0.000000 6 N 5.983051 5.145356 6.084680 3.062231 1.348069 7 N 7.641356 5.263406 5.407596 4.435006 2.188806 8 N 2.555611 5.213264 7.461660 2.802776 4.380551 9 N 9.344182 12.639829 13.287739 9.062435 10.175860 10 C 7.256667 5.793937 5.982913 4.014399 2.081751 11 C 6.585865 3.959073 5.071971 3.760732 1.345452 12 C 4.073063 2.988925 5.801835 2.416363 1.449382 13 C 4.022418 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978032 5.883038 2.440264 3.839912 15 C 3.722918 3.832239 5.625969 2.926278 5.026780 16 C 1.734530 4.172451 7.185790 2.959168 4.270188 17 C 1.717148 6.250109 9.558296 5.018093 5.937019 18 C 2.539682 6.280592 8.835220 4.121770 5.351785 19 C 8.189205 11.526027 12.383208 8.033187 9.180688 20 C 3.984725 7.574061 9.560226 4.805089 6.063653 21 C 4.697106 8.643146 10.905238 6.122884 7.053162 22 C 6.072068 9.875640 11.720680 7.011830 7.963782 23 C 6.755771 10.156471 11.324551 6.812841 8.006206 24 C 6.293485 9.271620 10.038005 5.661763 7.151297 25 C 4.977499 7.949612 9.082768 4.524157 6.127854 26 C 5.240030 2.369647 3.620210 2.355026 2.963594 27 C 6.417394 3.621397 2.346265 2.649522 3.586780 28 C 7.575369 4.072701 1.343409 4.035244 4.585402 29 C 7.800305 3.615523 2.349150 4.945869 5.056269 30 C 6.866686 2.344419 3.607334 4.794238 4.632936 31 C 5.546926 1.353765 4.062536 3.678431 3.622240 32 H 8.060470 6.868064 6.608915 4.737068 3.123005 33 H 6.736609 3.340927 4.872385 4.247037 2.134494 34 H 4.172159 4.769328 5.748815 0.974185 3.198315 35 H 2.833389 2.248357 6.201320 3.358069 4.124226 36 H 2.453231 7.153052 10.636126 6.081896 6.862657 37 H 4.418209 8.633294 11.409615 6.617700 7.298963 38 H 6.771836 10.729853 12.762312 8.032233 8.812268 39 H 7.120624 9.730673 9.903437 5.851696 7.481945 40 H 4.918030 7.347163 8.085974 3.675514 5.629687 41 H 6.583254 4.511924 2.586329 2.261893 3.715160 42 H 8.832774 4.506222 2.588271 5.988721 6.018594 43 H 7.288767 2.556385 4.508353 5.760336 5.363478 44 H 4.097132 2.295554 6.134618 3.359190 2.079397 45 H 3.530536 3.835710 6.740347 2.707858 2.047267 46 H 4.207393 4.673339 5.547130 2.579952 5.133467 47 H 3.480946 4.402053 6.595006 3.917283 5.940507 48 H 4.618732 3.530180 4.882198 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473415 6.435954 0.000000 9 N 9.216384 11.328343 7.629033 0.000000 10 C 1.319505 1.359532 5.760534 10.020646 0.000000 11 C 2.201843 1.320244 5.657544 11.368062 2.088465 12 C 2.434378 3.602290 3.347274 10.005229 3.473904 13 C 3.282044 4.362156 2.970693 10.018698 4.255708 14 C 4.613879 5.856260 2.477868 10.049937 5.710584 15 C 5.707375 6.851359 3.165289 10.352131 6.720539 16 C 4.743014 6.424459 1.301486 8.885931 6.002170 17 C 6.090701 8.070416 2.308050 7.753285 7.407933 18 C 5.294597 7.395845 1.381209 6.860332 6.601795 19 C 8.289416 10.453497 6.488479 1.157837 9.175774 20 C 5.682138 7.908236 2.466498 5.386131 6.914771 21 C 6.598063 8.843898 3.731615 4.830843 7.795107 22 C 7.319662 9.573958 4.876958 3.508105 8.414749 23 C 7.231897 9.452594 5.082731 2.596118 8.233719 24 C 6.405687 8.581797 4.250846 3.508976 7.402389 25 C 5.575012 7.767117 2.869437 4.832543 6.698335 26 C 3.972939 4.258241 4.435558 11.375894 4.570067 27 C 4.316517 4.308022 5.219138 11.591230 4.643499 28 C 5.381820 4.839934 6.567645 12.920560 5.459668 29 C 6.074524 5.303201 7.225235 13.982808 6.140644 30 C 5.835849 5.258901 6.684631 13.812717 6.084578 31 C 4.852365 4.754646 5.348540 12.571409 5.347477 32 H 2.099454 2.151859 6.391935 9.753957 1.080675 33 H 3.230116 2.150396 6.131982 12.297780 3.149647 34 H 3.202220 4.960383 1.985888 8.184139 4.322179 35 H 5.108401 6.104106 3.321248 10.944200 6.143617 36 H 6.966875 8.969694 3.350734 7.705713 8.273192 37 H 6.967441 9.163753 4.068529 5.637038 8.189711 38 H 8.153285 10.391116 5.836388 3.486783 9.220642 39 H 6.658654 8.727976 4.893578 3.488467 7.533850 40 H 5.153467 7.237488 2.520646 5.648570 6.247072 41 H 4.114012 4.384573 4.988232 10.816149 4.448950 42 H 7.011323 6.010301 8.300427 14.993478 6.949081 43 H 6.632551 5.939066 7.431593 14.704121 6.858803 44 H 3.263232 3.972658 4.035483 10.906192 4.128666 45 H 2.518333 4.195767 2.731529 9.136608 3.753643 46 H 5.580333 6.866368 2.969378 9.614863 6.580047 47 H 6.621916 7.852563 3.465359 10.532042 7.697604 48 H 6.029983 6.830430 4.170221 11.310431 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956698 2.519008 1.506616 2.483365 17 C 7.215649 4.762451 4.811312 3.914167 4.678139 18 C 6.677825 4.354934 4.269541 3.669999 4.344969 19 C 10.407861 8.932809 8.938985 8.923504 9.256200 20 C 7.403217 5.333023 5.288321 4.936962 5.476376 21 C 8.391761 6.365259 6.524829 6.143532 6.766201 22 C 9.277791 7.445274 7.594953 7.343106 7.880551 23 C 9.278743 7.635896 7.630110 7.537702 7.919532 24 C 8.396144 6.804029 6.609782 6.600682 6.860331 25 C 7.412525 5.606918 5.352685 5.237718 5.549615 26 C 3.204916 2.506327 1.524002 2.531156 3.007152 27 C 3.587850 3.567806 2.536758 3.624010 3.676446 28 C 4.217591 4.697863 3.806900 4.769328 4.685506 29 C 4.521868 5.053486 4.347886 5.121481 5.139290 30 C 4.218859 4.367513 3.843107 4.414574 4.681706 31 C 3.563534 3.090531 2.553902 3.112150 3.644758 32 H 3.131930 4.459646 5.181403 6.616774 7.566018 33 H 1.081521 2.857832 3.534897 4.811598 5.839044 34 H 4.335951 2.641025 1.931134 2.514723 3.078177 35 H 4.880570 2.763630 2.165413 1.093049 2.160093 36 H 8.138748 5.719290 5.869333 4.950119 5.679193 37 H 8.627289 6.511674 6.807059 6.303962 7.043399 38 H 10.116572 8.304760 8.554917 8.274617 8.861842 39 H 8.650850 7.269029 6.959432 7.081225 7.203129 40 H 6.859297 5.126756 4.640941 4.613295 4.772144 41 H 3.896889 3.818956 2.739077 3.875385 3.820016 42 H 5.345485 6.098432 5.430804 6.173392 6.108623 43 H 4.874338 5.044109 4.688132 5.085062 5.398923 44 H 2.738728 1.091277 2.188682 2.812190 4.235756 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997287 4.197187 2.769111 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722535 1.400321 26 C 3.861078 6.236534 5.759899 10.323066 6.779284 27 C 4.887444 7.253959 6.587897 10.602155 7.421269 28 C 6.137511 8.538923 7.937882 11.949947 8.802693 29 C 6.574839 8.974089 8.561758 12.972704 9.575965 30 C 5.854060 8.178070 7.946995 12.753227 9.093313 31 C 4.505958 6.812648 6.585398 11.492643 7.752479 32 H 6.796833 8.031597 7.134215 9.002387 7.239966 33 H 5.689149 7.595961 7.198527 11.306312 8.075352 34 H 2.495764 4.251784 3.235775 7.130272 3.835116 35 H 2.120692 4.258427 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601188 2.936189 37 H 4.817968 2.735477 2.724587 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026678 2.685354 4.598117 2.150420 41 H 4.926011 7.182855 6.340637 9.870749 6.988754 42 H 7.640073 10.040859 9.639956 13.998107 10.649512 43 H 6.487424 8.717776 8.630203 13.626597 9.850526 44 H 3.344548 5.071143 4.942037 9.817046 6.063129 45 H 2.570086 3.922081 3.504010 8.052608 4.427762 46 H 2.756712 4.791864 4.175183 8.555635 5.069988 47 H 2.695436 4.495004 4.396459 9.427634 5.581923 48 H 3.437629 5.711865 5.399779 10.230792 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039266 9.088214 9.051434 7.958900 6.743575 27 C 8.741857 9.660656 9.427671 8.221706 7.128731 28 C 10.123732 11.046645 10.796256 9.572092 8.499419 29 C 10.855949 11.877909 11.756391 10.590663 9.437920 30 C 10.305153 11.424353 11.464031 10.394454 9.156279 31 C 8.941877 10.082106 10.177186 9.156384 7.889050 32 H 8.037856 8.492131 8.202383 7.416429 6.900905 33 H 9.087124 10.060653 10.124568 9.229539 8.163882 34 H 5.159277 6.045110 5.876335 4.760265 3.578619 35 H 6.797744 8.069430 8.394876 7.546075 6.169951 36 H 2.925080 4.245385 5.260857 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330687 9.134849 8.768140 7.507075 6.515303 42 H 11.935336 12.947750 12.800223 11.615184 10.482589 43 H 11.012036 12.183274 12.308775 11.288451 10.018298 44 H 7.008973 8.169724 8.489833 7.733240 6.498564 45 H 5.362468 6.454205 6.740744 6.028578 4.845900 46 H 6.426895 7.412566 7.281954 6.126555 4.895077 47 H 6.781601 7.935097 8.076608 7.110921 5.798669 48 H 7.826550 8.927472 8.917201 7.806493 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469486 6.254180 7.026254 7.080650 33 H 3.040263 3.527261 3.895291 3.877563 3.430233 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064976 36 H 7.287529 8.327887 9.606346 10.008033 9.165501 37 H 8.326425 9.167700 10.531446 11.147436 10.472955 38 H 10.061836 10.679247 12.065389 12.865170 12.364993 39 H 8.196428 8.277189 9.579704 10.692811 10.636772 40 H 5.934627 6.204055 7.555317 8.545887 8.357352 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471225 5.688214 6.113003 5.416577 46 H 3.348270 3.695833 4.802787 5.519156 5.292181 47 H 4.008165 4.731919 5.658268 5.991887 5.437157 48 H 2.668163 3.178413 3.940001 4.283137 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434888 4.950600 4.913424 0.000000 35 H 2.795594 7.125432 4.725426 3.519428 0.000000 36 H 7.804273 8.852306 8.521413 5.292206 5.201301 37 H 9.091318 8.502465 9.252834 5.688017 6.804482 38 H 11.009250 9.259736 10.901138 7.068914 8.938571 39 H 9.471129 7.452648 9.514666 5.040306 8.089228 40 H 7.146262 6.508785 7.576453 2.788270 5.628598 41 H 3.371774 5.127273 4.112863 3.184806 4.515874 42 H 3.388295 7.785686 4.639526 6.936893 6.027645 43 H 2.134418 7.874717 3.947437 6.557147 4.532980 44 H 2.797410 5.164554 2.698690 3.628767 2.582697 45 H 4.098318 4.601375 3.800510 2.523083 3.094026 46 H 4.289815 7.314873 6.172592 2.630111 3.062831 47 H 4.443119 8.542939 6.760336 3.901386 2.515376 48 H 3.113497 7.776564 5.645936 3.730012 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305730 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869275 10.176444 7.457794 5.543087 42 H 11.070241 12.230532 13.939309 11.678435 9.571264 43 H 9.653214 11.094015 13.090611 11.585117 9.263786 44 H 5.957527 7.007671 8.972117 8.262016 6.071076 45 H 4.828195 5.471328 7.275502 6.600924 4.537689 46 H 5.804934 6.862502 8.439995 6.354703 4.010024 47 H 5.388606 6.970176 8.868769 7.527602 5.132652 48 H 6.710720 8.106132 9.919336 8.072241 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503874 0.000000 45 H 4.552247 7.168350 6.065372 1.778309 0.000000 46 H 3.524314 6.482462 6.128961 4.755613 4.375893 47 H 4.896997 6.912703 6.021864 4.917780 4.847729 48 H 3.518093 5.185985 4.624883 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119062127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000019 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2412 2070. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000031 -0.000003314 -0.000001416 2 9 -0.000000899 -0.000001438 -0.000000313 3 9 0.000001247 0.000003264 0.000001053 4 8 0.000000601 0.000001039 0.000000062 5 7 -0.000001941 0.000000672 0.000001228 6 7 -0.000002237 0.000001280 0.000000947 7 7 -0.000002864 0.000002069 0.000001838 8 7 0.000000574 -0.000000896 -0.000000509 9 7 0.000001159 0.000001292 0.000000097 10 6 -0.000003186 0.000002850 0.000002255 11 6 -0.000002724 0.000001551 0.000001571 12 6 -0.000001668 -0.000000232 0.000000382 13 6 -0.000000081 -0.000000015 -0.000000082 14 6 0.000000535 -0.000001215 -0.000000727 15 6 0.000002093 -0.000000861 -0.000001020 16 6 0.000000604 -0.000001691 -0.000000926 17 6 0.000000173 -0.000002972 -0.000001456 18 6 0.000000382 -0.000001751 -0.000000724 19 6 0.000001472 0.000000467 0.000000297 20 6 0.000000669 -0.000001105 -0.000000647 21 6 0.000000081 -0.000001724 -0.000000880 22 6 0.000000071 -0.000001018 -0.000000556 23 6 0.000000834 0.000000186 -0.000000475 24 6 0.000001527 0.000000706 -0.000000140 25 6 0.000001084 0.000000271 -0.000000291 26 6 -0.000000072 0.000000505 0.000000319 27 6 0.000000751 0.000001668 0.000000422 28 6 0.000000684 0.000002120 0.000000777 29 6 0.000000227 0.000001376 0.000000543 30 6 -0.000000342 0.000000213 0.000000207 31 6 -0.000000650 -0.000000052 0.000000133 32 1 -0.000003079 0.000003179 0.000002293 33 1 -0.000002864 0.000000932 0.000001176 34 1 0.000000513 0.000000524 0.000000286 35 1 0.000000160 -0.000001781 -0.000000872 36 1 -0.000000036 -0.000003628 -0.000001675 37 1 -0.000000399 -0.000002665 -0.000001015 38 1 -0.000000098 -0.000001599 -0.000000597 39 1 0.000001946 0.000001676 0.000000152 40 1 0.000001662 0.000000598 -0.000000241 41 1 0.000001031 0.000002243 0.000000685 42 1 0.000000263 0.000001783 0.000000702 43 1 -0.000000734 -0.000000396 0.000000060 44 1 -0.000002068 -0.000000930 0.000000135 45 1 -0.000001570 -0.000000666 0.000000248 46 1 0.000002512 -0.000000191 -0.000000836 47 1 0.000002511 -0.000001742 -0.000001534 48 1 0.000002174 -0.000000581 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000099 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 4.55D-13 DEPred=-1.85D-11 R=-2.45D-02 Trust test=-2.45D-02 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.27627515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495698D-03 Quartic linear search produced a step of -0.42499. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.843590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.944580 6.662033 2 9 0 -2.015800 10.801300 2.890785 3 9 0 2.345719 9.537555 -0.061207 4 8 0 1.107302 8.410621 4.436690 5 7 0 1.135666 11.166826 5.059073 6 7 0 2.180021 10.896459 5.867476 7 7 0 2.709494 12.546063 4.417480 8 7 0 -0.482224 7.355798 6.490059 9 7 0 3.711468 4.228897 12.043220 10 6 0 3.096617 11.747709 5.447574 11 6 0 1.470274 12.146267 4.199438 12 6 0 -0.086464 10.391516 5.136536 13 6 0 -0.045270 9.172132 4.180291 14 6 0 -1.329641 8.305976 4.364294 15 6 0 -1.301542 7.077273 3.445359 16 6 0 -1.462145 7.859051 5.796981 17 6 0 -2.194865 7.254578 8.033987 18 6 0 -0.875721 7.013203 7.768937 19 6 0 2.937663 4.701878 11.323427 20 6 0 0.107753 6.425902 8.697055 21 6 0 -0.142639 6.375309 10.074510 22 6 0 0.779765 5.807951 10.939361 23 6 0 1.975779 5.288830 10.429605 24 6 0 2.242299 5.341847 9.057286 25 6 0 1.310348 5.908283 8.200334 26 6 0 0.058542 9.665425 2.742075 27 6 0 1.172708 9.356777 1.962730 28 6 0 1.261817 9.847910 0.669261 29 6 0 0.281009 10.645960 0.102856 30 6 0 -0.835395 10.960065 0.871444 31 6 0 -0.924255 10.467960 2.162711 32 1 0 4.075267 11.798946 5.903070 33 1 0 0.787113 12.529964 3.453948 34 1 0 0.980997 7.981511 5.302108 35 1 0 -2.195647 8.925367 4.117017 36 1 0 -2.751493 7.049368 8.936268 37 1 0 -1.056523 6.797046 10.478911 38 1 0 0.584900 5.771872 12.005118 39 1 0 3.171414 4.938577 8.670668 40 1 0 1.506002 5.947042 7.135039 41 1 0 1.964445 8.741287 2.369777 42 1 0 0.393629 11.009107 -0.911518 43 1 0 -1.635851 11.580368 0.485832 44 1 0 -0.933732 11.037853 4.901439 45 1 0 -0.172716 10.050779 6.169873 46 1 0 -0.412658 6.478407 3.654121 47 1 0 -2.188552 6.461741 3.609462 48 1 0 -1.281104 7.383874 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824998 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454586 3.842763 5.507815 2.825744 0.000000 6 N 5.983055 5.145353 6.084682 3.062232 1.348069 7 N 7.641359 5.263402 5.407595 4.435004 2.188806 8 N 2.555611 5.213263 7.461663 2.802779 4.380550 9 N 9.344184 12.639824 13.287749 9.062438 10.175850 10 C 7.256671 5.793934 5.982917 4.014401 2.081751 11 C 6.585868 3.959068 5.071970 3.760730 1.345452 12 C 4.073065 2.988923 5.801836 2.416362 1.449382 13 C 4.022418 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978034 5.883036 2.440264 3.839912 15 C 3.722916 3.832244 5.625967 2.926275 5.026779 16 C 1.734530 4.172450 7.185790 2.959169 4.270188 17 C 1.717148 6.250106 9.558297 5.018096 5.937022 18 C 2.539683 6.280591 8.835223 4.121774 5.351786 19 C 8.189207 11.526023 12.383217 8.033190 9.180680 20 C 3.984725 7.574058 9.560232 4.805093 6.063652 21 C 4.697105 8.643150 10.905250 6.122896 7.053177 22 C 6.072068 9.875642 11.720693 7.011840 7.963793 23 C 6.755772 10.156468 11.324559 6.812845 8.006200 24 C 6.293487 9.271611 10.038007 5.661758 7.151274 25 C 4.977501 7.949604 9.082768 4.524151 6.127831 26 C 5.240029 2.369646 3.620210 2.355027 2.963592 27 C 6.417393 3.621397 2.346265 2.649522 3.586780 28 C 7.575367 4.072701 1.343409 4.035244 4.585401 29 C 7.800302 3.615524 2.349150 4.945869 5.056266 30 C 6.866684 2.344419 3.607334 4.794238 4.632933 31 C 5.546925 1.353764 4.062536 3.678431 3.622237 32 H 8.060474 6.868061 6.608920 4.737070 3.123005 33 H 6.736609 3.340921 4.872380 4.247033 2.134494 34 H 4.172161 4.769328 5.748816 0.974185 3.198315 35 H 2.833388 2.248358 6.201317 3.358069 4.124228 36 H 2.453230 7.153048 10.636127 6.081900 6.862660 37 H 4.418207 8.633303 11.409633 6.617718 7.298993 38 H 6.771835 10.729858 12.762329 8.032247 8.812287 39 H 7.120627 9.730661 9.903434 5.851684 7.481909 40 H 4.918034 7.347150 8.085967 3.675496 5.629647 41 H 6.583254 4.511924 2.586328 2.261894 3.715162 42 H 8.832772 4.506222 2.588272 5.988722 6.018592 43 H 7.288765 2.556385 4.508353 5.760336 5.363475 44 H 4.097133 2.295552 6.134619 3.359190 2.079397 45 H 3.530541 3.835709 6.740347 2.707857 2.047267 46 H 4.207389 4.673345 5.547134 2.579951 5.133466 47 H 3.480944 4.402057 6.595003 3.917282 5.940507 48 H 4.618731 3.530189 4.882192 3.304291 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473415 6.435953 0.000000 9 N 9.216373 11.328332 7.629034 0.000000 10 C 1.319504 1.359532 5.760535 10.020635 0.000000 11 C 2.201843 1.320244 5.657542 11.368052 2.088464 12 C 2.434378 3.602291 3.347272 10.005221 3.473904 13 C 3.282045 4.362155 2.970694 10.018698 4.255709 14 C 4.613880 5.856260 2.477868 10.049939 5.710585 15 C 5.707374 6.851357 3.165290 10.352137 6.720539 16 C 4.743015 6.424459 1.301486 8.885932 6.002171 17 C 6.090705 8.070419 2.308050 7.753287 7.407937 18 C 5.294599 7.395847 1.381209 6.860333 6.601798 19 C 8.289407 10.453488 6.488480 1.157837 9.175765 20 C 5.682138 7.908235 2.466498 5.386132 6.914771 21 C 6.598082 8.843916 3.731617 4.830843 7.795126 22 C 7.319676 9.573972 4.876960 3.508105 8.414764 23 C 7.231890 9.452587 5.082731 2.596118 8.233713 24 C 6.405660 8.581771 4.250845 3.508977 7.402361 25 C 5.574986 7.767092 2.869435 4.832544 6.698309 26 C 3.972939 4.258239 4.435559 11.375895 4.570068 27 C 4.316519 4.308021 5.219140 11.591235 4.643502 28 C 5.381821 4.839932 6.567647 12.920567 5.459670 29 C 6.074524 5.303198 7.225237 13.982812 6.140644 30 C 5.835847 5.258897 6.684632 13.812717 6.084576 31 C 4.852363 4.754643 5.348541 12.571408 5.347475 32 H 2.099454 2.151859 6.391936 9.753944 1.080675 33 H 3.230116 2.150396 6.131980 12.297771 3.149647 34 H 3.202221 4.960383 1.985891 8.184142 4.322182 35 H 5.108403 6.104107 3.321249 10.944201 6.143619 36 H 6.966880 8.969698 3.350733 7.705717 8.273196 37 H 6.967477 9.163789 4.068533 5.637038 8.189749 38 H 8.153309 10.391141 5.836390 3.486783 9.220669 39 H 6.658611 8.727933 4.893576 3.488469 7.533804 40 H 5.153421 7.237444 2.520642 5.648570 6.247025 41 H 4.114017 4.384575 4.988236 10.816157 4.448957 42 H 7.011322 6.010297 8.300429 14.993483 6.949080 43 H 6.632549 5.939061 7.431594 14.704121 6.858800 44 H 3.263232 3.972658 4.035480 10.906182 4.128665 45 H 2.518331 4.195767 2.731526 9.136597 3.753642 46 H 5.580333 6.866367 2.969377 9.614869 6.580048 47 H 6.621917 7.852561 3.465362 10.532052 7.697605 48 H 6.029981 6.830426 4.170221 11.310436 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338071 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826346 3.914167 2.550839 1.534582 0.000000 16 C 5.434284 2.956697 2.519008 1.506616 2.483365 17 C 7.215652 4.762452 4.811314 3.914166 4.678138 18 C 6.677826 4.354934 4.269543 3.670000 4.344969 19 C 10.407852 8.932802 8.938985 8.923505 9.256204 20 C 7.403216 5.333020 5.288322 4.936963 5.476378 21 C 8.391777 6.365270 6.524838 6.143535 6.766199 22 C 9.277803 7.445280 7.594960 7.343108 7.880551 23 C 9.278737 7.635890 7.630111 7.537703 7.919536 24 C 8.396121 6.804012 6.609776 6.600682 6.860338 25 C 7.412503 5.606900 5.352678 5.237718 5.549622 26 C 3.204913 2.506327 1.524001 2.531156 3.007153 27 C 3.587849 3.567806 2.536758 3.624009 3.676444 28 C 4.217588 4.697863 3.806900 4.769327 4.685505 29 C 4.521864 5.053485 4.347885 5.121481 5.139292 30 C 4.218854 4.367511 3.843107 4.414575 4.681710 31 C 3.563529 3.090530 2.553902 3.112151 3.644762 32 H 3.131930 4.459646 5.181404 6.616775 7.566018 33 H 1.081521 2.857832 3.534894 4.811596 5.839041 34 H 4.335951 2.641025 1.931133 2.514721 3.078173 35 H 4.880570 2.763632 2.165413 1.093049 2.160092 36 H 8.138750 5.719291 5.869334 4.950118 5.679191 37 H 8.627320 6.511697 6.807075 6.303967 7.043395 38 H 10.116592 8.304773 8.554928 8.274621 8.861840 39 H 8.650813 7.269002 6.959420 7.081224 7.203139 40 H 6.859258 5.126725 4.640925 4.613293 4.772155 41 H 3.896890 3.818958 2.739078 3.875384 3.820012 42 H 5.345481 6.098431 5.430804 6.173392 6.108625 43 H 4.874333 5.044107 4.688132 5.085064 5.398929 44 H 2.738729 1.091277 2.188683 2.812191 4.235758 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997287 4.197187 2.769113 2.164536 1.091942 47 H 6.785935 4.711035 3.502245 2.169954 1.092060 48 H 5.787801 4.239953 2.811525 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702502 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539748 4.939038 3.765013 2.455297 2.420998 25 C 4.155517 3.758550 2.487137 3.722536 1.400321 26 C 3.861078 6.236534 5.759901 10.323068 6.779286 27 C 4.887445 7.253961 6.587900 10.602160 7.421273 28 C 6.137511 8.538923 7.937885 11.949953 8.802698 29 C 6.574839 8.974088 8.561760 12.972707 9.575968 30 C 5.854060 8.178069 7.946996 12.753228 9.093314 31 C 4.505957 6.812647 6.585398 11.492643 7.752479 32 H 6.796835 8.031603 7.134218 9.002377 7.239967 33 H 5.689147 7.595963 7.198527 11.306304 8.075350 34 H 2.495764 4.251787 3.235779 7.130275 3.835120 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489000 1.079841 2.209636 6.601192 2.936191 37 H 4.817971 2.735472 2.724587 4.588732 2.160623 38 H 6.862046 5.069062 4.649683 2.673029 3.405687 39 H 6.185233 5.879300 4.636431 2.673537 3.405709 40 H 3.775722 4.026683 2.685355 4.598117 2.150420 41 H 4.926011 7.182857 6.340642 9.870756 6.988760 42 H 7.640072 10.040859 9.639958 13.998111 10.649515 43 H 6.487425 8.717775 8.630203 13.626596 9.850526 44 H 3.344547 5.071142 4.942035 9.817037 6.063125 45 H 2.570086 3.922084 3.504010 8.052597 4.427758 46 H 2.756711 4.791861 4.175182 8.555639 5.069988 47 H 2.695437 4.495003 4.396461 9.427643 5.581927 48 H 3.437628 5.711864 5.399779 10.230796 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039274 9.088221 9.051436 7.958895 6.743569 27 C 8.741868 9.660666 9.427676 8.221704 7.128728 28 C 10.123742 11.046656 10.796262 9.572091 8.499417 29 C 10.855958 11.877918 11.756395 10.590661 9.437917 30 C 10.305160 11.424359 11.464032 10.394450 9.156274 31 C 8.941884 10.082111 10.177186 9.156379 7.889044 32 H 8.037878 8.492149 8.202376 7.416400 6.900878 33 H 9.087137 10.060663 10.124561 9.229518 8.163861 34 H 5.159289 6.045121 5.876338 4.760260 3.578612 35 H 6.797747 8.069433 8.394877 7.546074 6.169950 36 H 2.925076 4.245384 5.260860 5.279037 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330700 9.134862 8.768148 7.507075 6.515302 42 H 11.935345 12.947759 12.800227 11.615183 10.482587 43 H 11.012042 12.183278 12.308775 11.288446 10.018293 44 H 7.008980 8.169728 8.489825 7.733222 6.498546 45 H 5.362478 6.454210 6.740734 6.028556 4.845877 46 H 6.426891 7.412565 7.281958 6.126562 4.895084 47 H 6.781598 7.935097 8.076616 7.110935 5.798683 48 H 7.826549 8.927472 8.917203 7.806497 6.524547 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538761 5.469489 6.254183 7.026254 7.080648 33 H 3.040257 3.527255 3.895285 3.877555 3.430224 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021552 4.969121 5.020732 4.064976 36 H 7.287528 8.327888 9.606346 10.008032 9.165499 37 H 8.326439 9.167716 10.531462 11.147450 10.472967 38 H 10.061847 10.679261 12.065403 12.865182 12.365002 39 H 8.196418 8.277182 9.579698 10.692804 10.636763 40 H 5.934614 6.204044 7.555308 8.545878 8.357342 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987369 4.914034 4.965438 4.031945 45 H 3.457134 4.471225 5.688214 6.113003 5.416576 46 H 3.348275 3.695836 4.802792 5.519163 5.292189 47 H 4.008165 4.731916 5.658266 5.991887 5.437159 48 H 2.668162 3.178408 3.939998 4.283138 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950604 4.913422 0.000000 35 H 2.795594 7.125434 4.725425 3.519428 0.000000 36 H 7.804271 8.852312 8.521414 5.292210 5.201299 37 H 9.091330 8.502505 9.252861 5.688034 6.804487 38 H 11.009258 9.259767 10.901156 7.068928 8.938574 39 H 9.471118 7.452597 9.514632 5.040294 8.089225 40 H 7.146251 6.508737 7.576417 2.788248 5.628595 41 H 3.371775 5.127280 4.112859 3.184807 4.515872 42 H 3.388295 7.785686 4.639518 6.936893 6.027643 43 H 2.134419 7.874714 3.947429 6.557147 4.532980 44 H 2.797409 5.164553 2.698691 3.628767 2.582701 45 H 4.098317 4.601373 3.800511 2.523082 3.094030 46 H 4.289822 7.314874 6.172590 2.630106 3.062831 47 H 4.443121 8.542940 6.760333 3.901383 2.515375 48 H 3.113502 7.776562 5.645932 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305718 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293394 4.959748 4.301510 0.000000 40 H 4.752453 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869294 10.176461 7.457788 5.543076 42 H 11.070240 12.230546 13.939322 11.678429 9.571256 43 H 9.653211 11.094026 13.090619 11.585108 9.263777 44 H 5.957525 7.007689 8.972127 8.261990 6.071048 45 H 4.828198 5.471352 7.275514 6.600893 4.537653 46 H 5.804931 6.862496 8.439992 6.354714 4.010037 47 H 5.388605 6.970168 8.868765 7.527621 5.132674 48 H 6.710718 8.106130 9.919335 8.072247 5.681536 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962649 4.503873 0.000000 45 H 4.552247 7.168350 6.065371 1.778310 0.000000 46 H 3.524314 6.482469 6.128969 4.755614 4.375891 47 H 4.896993 6.912702 6.021867 4.917781 4.847730 48 H 3.518083 5.185986 4.624891 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120024203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000019 -0.000016 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000014 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3408 1982. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000003300 -0.000001522 2 9 -0.000001082 -0.000001376 -0.000000275 3 9 0.000001220 0.000003292 0.000001070 4 8 0.000000428 0.000000899 0.000000317 5 7 -0.000002258 0.000000860 0.000000893 6 7 -0.000002209 0.000001516 0.000001491 7 7 -0.000003378 0.000002403 0.000002036 8 7 0.000000593 -0.000000943 -0.000000668 9 7 0.000001238 0.000001162 0.000000153 10 6 -0.000002721 0.000002408 0.000001912 11 6 -0.000002646 0.000001404 0.000001357 12 6 -0.000001574 -0.000000303 0.000000339 13 6 -0.000000002 -0.000000022 0.000000011 14 6 0.000000635 -0.000001170 -0.000000677 15 6 0.000001968 -0.000000959 -0.000001073 16 6 0.000000375 -0.000001675 -0.000000934 17 6 0.000000190 -0.000002865 -0.000001307 18 6 0.000000451 -0.000001772 -0.000000774 19 6 0.000001061 0.000000790 -0.000000079 20 6 0.000000618 -0.000001051 -0.000000718 21 6 0.000000144 -0.000001710 -0.000000772 22 6 0.000000345 -0.000001079 -0.000000574 23 6 0.000000904 0.000000093 -0.000000200 24 6 0.000001344 0.000000695 -0.000000116 25 6 0.000001264 0.000000138 -0.000000288 26 6 0.000000090 0.000000467 0.000000151 27 6 0.000000545 0.000001714 0.000000623 28 6 0.000000729 0.000002104 0.000000712 29 6 0.000000204 0.000001404 0.000000537 30 6 -0.000000389 0.000000210 0.000000206 31 6 -0.000000314 -0.000000289 0.000000037 32 1 -0.000003063 0.000003193 0.000002360 33 1 -0.000002702 0.000000904 0.000001325 34 1 0.000000628 0.000000681 0.000000074 35 1 0.000000213 -0.000001812 -0.000000822 36 1 -0.000000049 -0.000003664 -0.000001567 37 1 -0.000000430 -0.000002549 -0.000000996 38 1 -0.000000088 -0.000001528 -0.000000665 39 1 0.000001913 0.000001599 0.000000129 40 1 0.000001614 0.000000549 -0.000000247 41 1 0.000001001 0.000002303 0.000000697 42 1 0.000000278 0.000001777 0.000000696 43 1 -0.000000791 -0.000000394 0.000000058 44 1 -0.000001974 -0.000000976 0.000000198 45 1 -0.000001623 -0.000000629 0.000000216 46 1 0.000002498 -0.000000151 -0.000000860 47 1 0.000002552 -0.000001733 -0.000001536 48 1 0.000002195 -0.000000614 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000061 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= -5.09D-11 DEPred=-2.84D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.57996621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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0.00000 0.00820 D84 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.375694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944592 6.662038 2 9 0 -2.015804 10.801287 2.890775 3 9 0 2.345735 9.537562 -0.061196 4 8 0 1.107306 8.410629 4.436697 5 7 0 1.135653 11.166838 5.059074 6 7 0 2.180011 10.896477 5.867475 7 7 0 2.709471 12.546088 4.417482 8 7 0 -0.482222 7.355796 6.490058 9 7 0 3.711459 4.228863 12.043209 10 6 0 3.096601 11.747733 5.447573 11 6 0 1.470254 12.146283 4.199439 12 6 0 -0.086472 10.391520 5.136535 13 6 0 -0.045269 9.172134 4.180294 14 6 0 -1.329637 8.305973 4.364294 15 6 0 -1.301531 7.077268 3.445361 16 6 0 -1.462142 7.859051 5.796982 17 6 0 -2.194858 7.254592 8.033993 18 6 0 -0.875717 7.013208 7.768938 19 6 0 2.937657 4.701852 11.323419 20 6 0 0.107755 6.425902 8.697055 21 6 0 -0.142619 6.375340 10.074514 22 6 0 0.779783 5.807975 10.939363 23 6 0 1.975775 5.288814 10.429599 24 6 0 2.242278 5.341799 9.057276 25 6 0 1.310330 5.908242 8.200327 26 6 0 0.058546 9.665424 2.742077 27 6 0 1.172717 9.356782 1.962737 28 6 0 1.261828 9.847912 0.669266 29 6 0 0.281017 10.645953 0.102856 30 6 0 -0.835392 10.960053 0.871438 31 6 0 -0.924254 10.467951 2.162706 32 1 0 4.075251 11.798977 5.903069 33 1 0 0.787089 12.529978 3.453951 34 1 0 0.981002 7.981518 5.302115 35 1 0 -2.195644 8.925360 4.117014 36 1 0 -2.751484 7.049386 8.936276 37 1 0 -1.056486 6.797110 10.478919 38 1 0 0.584932 5.771921 12.005123 39 1 0 3.171378 4.938498 8.670653 40 1 0 1.505970 5.946978 7.135028 41 1 0 1.964457 8.741299 2.369789 42 1 0 0.393639 11.009098 -0.911519 43 1 0 -1.635851 11.580350 0.485822 44 1 0 -0.933744 11.037850 4.901435 45 1 0 -0.172725 10.050785 6.169873 46 1 0 -0.412645 6.478407 3.654125 47 1 0 -2.188539 6.461733 3.609465 48 1 0 -1.281093 7.383868 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824993 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454573 3.842763 5.507813 2.825747 0.000000 6 N 5.983045 5.145354 6.084674 3.062232 1.348069 7 N 7.641346 5.263401 5.407595 4.435011 2.188806 8 N 2.555611 5.213265 7.461661 2.802778 4.380558 9 N 9.344182 12.639832 13.287743 9.062439 10.175875 10 C 7.256660 5.793933 5.982908 4.014402 2.081751 11 C 6.585854 3.959068 5.071973 3.760736 1.345452 12 C 4.073053 2.988925 5.801835 2.416362 1.449382 13 C 4.022414 2.863565 4.882691 1.405014 2.479048 14 C 2.842273 2.978032 5.883038 2.440264 3.839912 15 C 3.722924 3.832240 5.625970 2.926277 5.026780 16 C 1.734530 4.172449 7.185790 2.959168 4.270188 17 C 1.717148 6.250104 9.558296 5.018092 5.937013 18 C 2.539682 6.280591 8.835220 4.121771 5.351787 19 C 8.189205 11.526030 12.383211 8.033190 9.180702 20 C 3.984725 7.574061 9.560227 4.805091 6.063659 21 C 4.697106 8.643144 10.905236 6.122882 7.053161 22 C 6.072068 9.875639 11.720679 7.011829 7.963785 23 C 6.755770 10.156473 11.324554 6.812844 8.006218 24 C 6.293484 9.271624 10.038011 5.661769 7.151317 25 C 4.977498 7.949616 9.082774 4.524164 6.127872 26 C 5.240026 2.369647 3.620210 2.355026 2.963592 27 C 6.417392 3.621397 2.346265 2.649522 3.586778 28 C 7.575367 4.072701 1.343409 4.035244 4.585400 29 C 7.800301 3.615524 2.349150 4.945868 5.056266 30 C 6.866681 2.344419 3.607334 4.794238 4.632933 31 C 5.546921 1.353765 4.062536 3.678430 3.622238 32 H 8.060464 6.868061 6.608909 4.737071 3.123005 33 H 6.736595 3.340921 4.872391 4.247042 2.134494 34 H 4.172158 4.769329 5.748815 0.974185 3.198320 35 H 2.833388 2.248356 6.201319 3.358069 4.124226 36 H 2.453231 7.153046 10.636125 6.081895 6.862648 37 H 4.418209 8.633288 11.409611 6.617695 7.298954 38 H 6.771837 10.729851 12.762309 8.032230 8.812266 39 H 7.120624 9.730680 9.903447 5.851706 7.481972 40 H 4.918029 7.347169 8.085984 3.675527 5.629713 41 H 6.583253 4.511924 2.586329 2.261893 3.715159 42 H 8.832771 4.506222 2.588271 5.988721 6.018591 43 H 7.288762 2.556385 4.508353 5.760335 5.363475 44 H 4.097117 2.295555 6.134619 3.359190 2.079397 45 H 3.530527 3.835711 6.740346 2.707857 2.047267 46 H 4.207398 4.673341 5.547135 2.579952 5.133468 47 H 3.480957 4.402054 6.595007 3.917283 5.940508 48 H 4.618738 3.530184 4.882197 3.304294 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435962 0.000000 9 N 9.216404 11.328368 7.629033 0.000000 10 C 1.319505 1.359532 5.760544 10.020672 0.000000 11 C 2.201843 1.320244 5.657550 11.368081 2.088465 12 C 2.434378 3.602290 3.347277 10.005237 3.473904 13 C 3.282044 4.362157 2.970695 10.018701 4.255708 14 C 4.613881 5.856261 2.477867 10.049936 5.710586 15 C 5.707375 6.851361 3.165285 10.352124 6.720540 16 C 4.743016 6.424460 1.301486 8.885931 6.002172 17 C 6.090698 8.070410 2.308050 7.753285 7.407930 18 C 5.294602 7.395849 1.381209 6.860332 6.601801 19 C 8.289435 10.453519 6.488479 1.157837 9.175798 20 C 5.682149 7.908246 2.466498 5.386131 6.914783 21 C 6.598065 8.843899 3.731614 4.830843 7.795110 22 C 7.319668 9.573964 4.876958 3.508105 8.414757 23 C 7.231914 9.452613 5.082731 2.596118 8.233740 24 C 6.405713 8.581826 4.250846 3.508976 7.402420 25 C 5.575036 7.767142 2.869438 4.832544 6.698363 26 C 3.972936 4.258240 4.435559 11.375897 4.570065 27 C 4.316513 4.308022 5.219139 11.591233 4.643496 28 C 5.381814 4.839932 6.567646 12.920564 5.459663 29 C 6.074519 5.303197 7.225236 13.982812 6.140638 30 C 5.835844 5.258896 6.684631 13.812720 6.084572 31 C 4.852361 4.754642 5.348540 12.571412 5.347473 32 H 2.099454 2.151859 6.391946 9.753988 1.080675 33 H 3.230116 2.150396 6.131987 12.297796 3.149647 34 H 3.202224 4.960390 1.985891 8.184142 4.322186 35 H 5.108402 6.104105 3.321248 10.944201 6.143617 36 H 6.966871 8.969685 3.350734 7.705713 8.273186 37 H 6.967434 9.163744 4.068528 5.637038 8.189704 38 H 8.153287 10.391117 5.836387 3.486783 9.220644 39 H 6.658689 8.728015 4.893579 3.488467 7.533892 40 H 5.153500 7.237522 2.520647 5.648570 6.247109 41 H 4.114009 4.384576 4.988234 10.816152 4.448949 42 H 7.011317 6.010296 8.300428 14.993482 6.949074 43 H 6.632547 5.939059 7.431593 14.704125 6.858797 44 H 3.263232 3.972657 4.035483 10.906198 4.128665 45 H 2.518333 4.195767 2.731533 9.136615 3.753644 46 H 5.580334 6.866372 2.969372 9.614854 6.580050 47 H 6.621918 7.852564 3.465355 10.532034 7.697606 48 H 6.029982 6.830430 4.170217 11.310424 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434284 2.956697 2.519007 1.506616 2.483365 17 C 7.215642 4.762443 4.811309 3.914167 4.678143 18 C 6.677826 4.354933 4.269540 3.669999 4.344968 19 C 10.407877 8.932816 8.938988 8.923503 9.256193 20 C 7.403223 5.333025 5.288322 4.936962 5.476373 21 C 8.391760 6.365256 6.524827 6.143531 6.766199 22 C 9.277795 7.445273 7.594952 7.343105 7.880548 23 C 9.278757 7.635902 7.630113 7.537701 7.919526 24 C 8.396166 6.804041 6.609788 6.600682 6.860323 25 C 7.412545 5.606929 5.352691 5.237718 5.549607 26 C 3.204916 2.506327 1.524002 2.531156 3.007153 27 C 3.587852 3.567805 2.536758 3.624010 3.676447 28 C 4.217591 4.697863 3.806900 4.769328 4.685507 29 C 4.521866 5.053486 4.347885 5.121481 5.139291 30 C 4.218855 4.367512 3.843107 4.414574 4.681707 31 C 3.563530 3.090531 2.553902 3.112149 3.644760 32 H 3.131930 4.459646 5.181404 6.616776 7.566019 33 H 1.081521 2.857832 3.534899 4.811597 5.839046 34 H 4.335957 2.641027 1.931134 2.514723 3.078175 35 H 4.880568 2.763631 2.165413 1.093049 2.160093 36 H 8.138738 5.719281 5.869329 4.950119 5.679198 37 H 8.627279 6.511664 6.807054 6.303961 7.043399 38 H 10.116570 8.304756 8.554915 8.274616 8.861840 39 H 8.650881 7.269045 6.959441 7.081226 7.203119 40 H 6.859325 5.126773 4.640951 4.613296 4.772134 41 H 3.896893 3.818955 2.739077 3.875386 3.820017 42 H 5.345482 6.098432 5.430804 6.173392 6.108624 43 H 4.874333 5.044108 4.688132 5.085062 5.398925 44 H 2.738727 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997291 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236531 5.759899 10.323069 6.779285 27 C 4.887445 7.253958 6.587897 10.602158 7.421270 28 C 6.137511 8.538921 7.937883 11.949950 8.802694 29 C 6.574839 8.974086 8.561758 12.972707 9.575966 30 C 5.854059 8.178067 7.946994 12.753230 9.093313 31 C 4.505956 6.812644 6.585397 11.492646 7.752479 32 H 6.796837 8.031596 7.134222 9.002416 7.239981 33 H 5.689147 7.595952 7.198527 11.306326 8.075356 34 H 2.495765 4.251784 3.235776 7.130275 3.835117 35 H 2.120692 4.258426 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817968 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775723 4.026676 2.685353 4.598117 2.150420 41 H 4.926012 7.182855 6.340638 9.870751 6.988755 42 H 7.640072 10.040857 9.639955 13.998110 10.649513 43 H 6.487423 8.717772 8.630201 13.626600 9.850526 44 H 3.344544 5.071132 4.942033 9.817051 6.063129 45 H 2.570086 3.922074 3.504009 8.052614 4.427764 46 H 2.756711 4.791867 4.175181 8.555626 5.069982 47 H 2.695437 4.495010 4.396459 9.427627 5.581920 48 H 3.437629 5.711868 5.399778 10.230785 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039263 9.088212 9.051436 7.958905 6.743580 27 C 8.741855 9.660655 9.427674 8.221712 7.128737 28 C 10.123730 11.046644 10.796258 9.572097 8.499424 29 C 10.855946 11.877908 11.756394 10.590668 9.437925 30 C 10.305151 11.424352 11.464034 10.394459 9.156283 31 C 8.941875 10.082105 10.177189 9.156389 7.889054 32 H 8.037861 8.492142 8.202408 7.416466 6.900937 33 H 9.087121 10.060655 10.124579 9.229558 8.163899 34 H 5.159276 6.045110 5.876337 4.760271 3.578626 35 H 6.797744 8.069430 8.394877 7.546076 6.169952 36 H 2.925081 4.245386 5.260856 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134848 8.768143 7.507081 6.515310 42 H 11.935334 12.947749 12.800226 11.615190 10.482594 43 H 11.012034 12.183273 12.308777 11.288456 10.018302 44 H 7.008968 8.169722 8.489837 7.733249 6.498572 45 H 5.362464 6.454203 6.740749 6.028589 4.845911 46 H 6.426891 7.412560 7.281946 6.126544 4.895067 47 H 6.781601 7.935096 8.076602 7.110911 5.798660 48 H 7.826547 8.927468 8.917194 7.806484 6.524536 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469482 6.254174 7.026247 7.080644 33 H 3.040264 3.527265 3.895295 3.877564 3.430231 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021553 4.969122 5.020733 4.064975 36 H 7.287526 8.327885 9.606345 10.008031 9.165497 37 H 8.326419 9.167695 10.531441 11.147430 10.472949 38 H 10.061833 10.679244 12.065386 12.865168 12.364990 39 H 8.196436 8.277199 9.579713 10.692819 10.636780 40 H 5.934636 6.204064 7.555327 8.545895 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987369 4.914035 4.965439 4.031947 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348273 3.695837 4.802791 5.519160 5.292185 47 H 4.008165 4.731919 5.658268 5.991887 5.437157 48 H 2.668163 3.178413 3.940002 4.283138 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974553 4.164678 0.000000 34 H 4.434888 4.950607 4.913430 0.000000 35 H 2.795593 7.125433 4.725423 3.519429 0.000000 36 H 7.804269 8.852303 8.521401 5.292206 5.201300 37 H 9.091312 8.502459 9.252822 5.688012 6.804482 38 H 11.009247 9.259741 10.901135 7.068912 8.938571 39 H 9.471137 7.452696 9.514693 5.040315 8.089229 40 H 7.146270 6.508826 7.576477 2.788282 5.628599 41 H 3.371774 5.127271 4.112869 3.184805 4.515873 42 H 3.388295 7.785678 4.639527 6.936892 6.027644 43 H 2.134418 7.874710 3.947433 6.557148 4.532978 44 H 2.797411 5.164553 2.698688 3.628768 2.582697 45 H 4.098318 4.601376 3.800509 2.523084 3.094029 46 H 4.289818 7.314877 6.172596 2.630107 3.062831 47 H 4.443119 8.542942 6.760336 3.901384 2.515376 48 H 3.113499 7.776563 5.645938 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869270 10.176441 7.457804 5.543098 42 H 11.070239 12.230527 13.939306 11.678443 9.571272 43 H 9.653209 11.094009 13.090609 11.585125 9.263793 44 H 5.957514 7.007659 8.972111 8.262030 6.071090 45 H 4.828186 5.471317 7.275498 6.600939 4.537706 46 H 5.804938 6.862501 8.439991 6.354690 4.010010 47 H 5.388614 6.970181 8.868769 7.527588 5.132637 48 H 6.710724 8.106133 9.919333 8.072231 5.681519 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552245 7.168350 6.065373 1.778309 0.000000 46 H 3.524317 6.482466 6.128964 4.755613 4.375892 47 H 4.896998 6.912703 6.021864 4.917779 4.847730 48 H 3.518091 5.185986 4.624886 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117810134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000011 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1632 132. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000057 -0.000003290 -0.000001396 2 9 -0.000000925 -0.000001415 -0.000000308 3 9 0.000001280 0.000003254 0.000001037 4 8 0.000000559 0.000001024 0.000000111 5 7 -0.000001919 0.000000684 0.000001158 6 7 -0.000002293 0.000001389 0.000001008 7 7 -0.000002794 0.000002183 0.000001718 8 7 0.000000536 -0.000000982 -0.000000593 9 7 0.000001259 0.000001237 0.000000171 10 6 -0.000003168 0.000002706 0.000002333 11 6 -0.000002850 0.000001450 0.000001622 12 6 -0.000001670 -0.000000248 0.000000391 13 6 -0.000000053 -0.000000011 -0.000000054 14 6 0.000000522 -0.000001274 -0.000000749 15 6 0.000002099 -0.000000842 -0.000001037 16 6 0.000000740 -0.000001647 -0.000000825 17 6 0.000000141 -0.000002959 -0.000001409 18 6 0.000000404 -0.000001689 -0.000000843 19 6 0.000000938 0.000000769 -0.000000169 20 6 0.000000628 -0.000001089 -0.000000699 21 6 0.000000094 -0.000001752 -0.000000707 22 6 0.000000382 -0.000001181 -0.000000627 23 6 0.000001029 0.000000076 -0.000000291 24 6 0.000001508 0.000000687 0.000000199 25 6 0.000001222 0.000000214 -0.000000318 26 6 -0.000000038 0.000000490 0.000000325 27 6 0.000000712 0.000001690 0.000000445 28 6 0.000000644 0.000002136 0.000000778 29 6 0.000000228 0.000001375 0.000000560 30 6 -0.000000364 0.000000218 0.000000187 31 6 -0.000000572 -0.000000107 0.000000111 32 1 -0.000003059 0.000003188 0.000002295 33 1 -0.000002834 0.000000933 0.000001182 34 1 0.000000471 0.000000567 0.000000240 35 1 0.000000177 -0.000001783 -0.000000874 36 1 -0.000000068 -0.000003622 -0.000001642 37 1 -0.000000439 -0.000002655 -0.000001019 38 1 -0.000000142 -0.000001576 -0.000000676 39 1 0.000001887 0.000001715 0.000000123 40 1 0.000001656 0.000000616 -0.000000254 41 1 0.000001023 0.000002251 0.000000670 42 1 0.000000261 0.000001783 0.000000697 43 1 -0.000000737 -0.000000399 0.000000054 44 1 -0.000002037 -0.000000944 0.000000158 45 1 -0.000001578 -0.000000661 0.000000199 46 1 0.000002510 -0.000000186 -0.000000833 47 1 0.000002518 -0.000001739 -0.000001531 48 1 0.000002170 -0.000000581 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001387 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 0.000000093 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 3.32D-11 DEPred=-1.38D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.23101192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00001 -0.00001 2.13617 A41 2.15902 0.00000 0.00000 0.00001 0.00001 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99396 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 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0.00000 -0.00787 D11 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D12 -3.07847 0.00000 0.00000 -0.00001 -0.00001 -3.07848 D13 0.07126 -0.00000 0.00000 -0.00001 -0.00001 0.07124 D14 -1.57553 -0.00000 0.00000 -0.00001 -0.00001 -1.57555 D15 2.56947 0.00000 0.00000 -0.00001 -0.00001 2.56946 D16 0.51650 -0.00000 0.00000 -0.00001 -0.00001 0.51648 D17 1.48811 -0.00000 0.00000 -0.00000 -0.00000 1.48811 D18 -0.65007 0.00000 0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70304 -0.00000 0.00000 -0.00000 -0.00000 -2.70305 D20 -0.00323 -0.00000 0.00000 -0.00001 -0.00001 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00126 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 -0.00000 0.00000 -0.00001 -0.00001 0.00541 D25 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00658 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 0.00000 0.00000 0.00001 0.00001 -3.12775 D28 0.01251 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-8.290937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963153 7.944531 6.662019 2 9 0 -2.015792 10.801316 2.890798 3 9 0 2.345705 9.537546 -0.061216 4 8 0 1.107291 8.410596 4.436677 5 7 0 1.135692 11.166799 5.059071 6 7 0 2.180044 10.896423 5.867473 7 7 0 2.709532 12.546024 4.417480 8 7 0 -0.482229 7.355809 6.490062 9 7 0 3.711490 4.228966 12.043238 10 6 0 3.096646 11.747670 5.447577 11 6 0 1.470308 12.146240 4.199437 12 6 0 -0.086448 10.391504 5.136537 13 6 0 -0.045274 9.172123 4.180288 14 6 0 -1.329655 8.305984 4.364296 15 6 0 -1.301586 7.077289 3.445348 16 6 0 -1.462154 7.859048 5.796980 17 6 0 -2.194881 7.254534 8.033973 18 6 0 -0.875729 7.013192 7.768933 19 6 0 2.937680 4.701931 11.323440 20 6 0 0.107751 6.425906 8.697055 21 6 0 -0.142668 6.375261 10.074503 22 6 0 0.779742 5.807920 10.939358 23 6 0 1.975790 5.288866 10.429613 24 6 0 2.242336 5.341934 9.057303 25 6 0 1.310379 5.908353 8.200346 26 6 0 0.058538 9.665421 2.742074 27 6 0 1.172698 9.356767 1.962724 28 6 0 1.261808 9.847907 0.669257 29 6 0 0.281006 10.645969 0.102860 30 6 0 -0.835392 10.960081 0.871454 31 6 0 -0.924253 10.467970 2.162718 32 1 0 4.075296 11.798899 5.903073 33 1 0 0.787151 12.529941 3.453946 34 1 0 0.980990 7.981497 5.302102 35 1 0 -2.195653 8.925392 4.117033 36 1 0 -2.751514 7.049306 8.936246 37 1 0 -1.056580 6.796945 10.478897 38 1 0 0.584855 5.771802 12.005109 39 1 0 3.171477 4.938715 8.670692 40 1 0 1.506056 5.947150 7.135056 41 1 0 1.964431 8.741268 2.369764 42 1 0 0.393626 11.009121 -0.911512 43 1 0 -1.635844 11.580394 0.485848 44 1 0 -0.933708 11.037853 4.901444 45 1 0 -0.172699 10.050766 6.169873 46 1 0 -0.412707 6.478409 3.654092 47 1 0 -2.188603 6.461769 3.609457 48 1 0 -1.281158 7.383901 2.397162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825020 0.000000 3 F 8.713412 5.416102 0.000000 4 O 4.662389 4.225983 4.799451 0.000000 5 N 5.454630 3.842764 5.507806 2.825745 0.000000 6 N 5.983097 5.145356 6.084681 3.062240 1.348069 7 N 7.641404 5.263407 5.407590 4.435010 2.188806 8 N 2.555610 5.213256 7.461664 2.802774 4.380531 9 N 9.344186 12.639807 13.287746 9.062431 10.175798 10 C 7.256713 5.793938 5.982922 4.014413 2.081750 11 C 6.585912 3.959072 5.071959 3.760731 1.345452 12 C 4.073108 2.988922 5.801831 2.416363 1.449383 13 C 4.022436 2.863564 4.882691 1.405014 2.479047 14 C 2.842269 2.978030 5.883040 2.440264 3.839911 15 C 3.722887 3.832231 5.625974 2.926282 5.026780 16 C 1.734531 4.172452 7.185792 2.959168 4.270192 17 C 1.717148 6.250118 9.558302 5.018102 5.937052 18 C 2.539683 6.280592 8.835227 4.121776 5.351787 19 C 8.189208 11.526007 12.383214 8.033182 9.180632 20 C 3.984726 7.574052 9.560233 4.805090 6.063635 21 C 4.697104 8.643157 10.905266 6.122913 7.053198 22 C 6.072068 9.875644 11.720707 7.011852 7.963797 23 C 6.755774 10.156454 11.324558 6.812838 8.006160 24 C 6.293490 9.271585 10.037989 5.661731 7.151195 25 C 4.977504 7.949579 9.082750 4.524121 6.127756 26 C 5.240042 2.369646 3.620210 2.355026 2.963591 27 C 6.417402 3.621397 2.346264 2.649522 3.586774 28 C 7.575376 4.072701 1.343409 4.035244 4.585395 29 C 7.800314 3.615524 2.349150 4.945868 5.056261 30 C 6.866699 2.344419 3.607334 4.794237 4.632930 31 C 5.546941 1.353764 4.062536 3.678430 3.622236 32 H 8.060516 6.868066 6.608929 4.737084 3.123005 33 H 6.736653 3.340923 4.872359 4.247029 2.134493 34 H 4.172171 4.769326 5.748818 0.974185 3.198304 35 H 2.833389 2.248354 6.201325 3.358069 4.124222 36 H 2.453229 7.153063 10.636132 6.081908 6.862697 37 H 4.418205 8.633326 11.409663 6.617750 7.299055 38 H 6.771834 10.729867 12.762352 8.032268 8.812314 39 H 7.120631 9.730623 9.903401 5.851641 7.481795 40 H 4.918040 7.347113 8.085931 3.675436 5.629531 41 H 6.583261 4.511924 2.586328 2.261894 3.715155 42 H 8.832782 4.506223 2.588272 5.988721 6.018586 43 H 7.288782 2.556386 4.508352 5.760336 5.363473 44 H 4.097183 2.295550 6.134612 3.359191 2.079397 45 H 3.530590 3.835708 6.740343 2.707859 2.047266 46 H 4.207364 4.673332 5.547132 2.579958 5.133470 47 H 3.480897 4.402046 6.595012 3.917287 5.940507 48 H 4.618703 3.530169 4.882206 3.304303 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473395 6.435936 0.000000 9 N 9.216311 11.328264 7.629036 0.000000 10 C 1.319504 1.359532 5.760517 10.020564 0.000000 11 C 2.201843 1.320244 5.657525 11.367996 2.088464 12 C 2.434378 3.602291 3.347255 10.005186 3.473905 13 C 3.282049 4.362158 2.970687 10.018685 4.255716 14 C 4.613882 5.856262 2.477871 10.049944 5.710590 15 C 5.707383 6.851362 3.165312 10.352178 6.720551 16 C 4.743019 6.424464 1.301485 8.885934 6.002176 17 C 6.090734 8.070449 2.308049 7.753289 7.407966 18 C 5.294599 7.395848 1.381209 6.860333 6.601798 19 C 8.289349 10.453427 6.488481 1.157837 9.175700 20 C 5.682117 7.908216 2.466498 5.386133 6.914750 21 C 6.598105 8.843940 3.731620 4.830842 7.795150 22 C 7.319680 9.573977 4.876963 3.508104 8.414768 23 C 7.231841 9.452538 5.082733 2.596118 8.233659 24 C 6.405563 8.581675 4.250844 3.508977 7.402258 25 C 5.574895 7.767007 2.869433 4.832545 6.698217 26 C 3.972943 4.258242 4.435555 11.375885 4.570076 27 C 4.316521 4.308021 5.219139 11.591229 4.643510 28 C 5.381821 4.839929 6.567647 12.920560 5.459676 29 C 6.074524 5.303197 7.225236 13.982803 6.140649 30 C 5.835848 5.258898 6.684629 13.812705 6.084580 31 C 4.852365 4.754646 5.348536 12.571394 5.347481 32 H 2.099455 2.151859 6.391920 9.753864 1.080675 33 H 3.230116 2.150397 6.131963 12.297719 3.149647 34 H 3.202213 4.960375 1.985887 8.184134 4.322177 35 H 5.108398 6.104104 3.321246 10.944198 6.143616 36 H 6.966917 8.969737 3.350733 7.705721 8.273234 37 H 6.967545 9.163857 4.068539 5.637036 8.189819 38 H 8.153339 10.391172 5.836394 3.486781 9.220701 39 H 6.658472 8.727792 4.893573 3.488470 7.533653 40 H 5.153283 7.237314 2.520638 5.648570 6.246886 41 H 4.114019 4.384574 4.988236 10.816154 4.448965 42 H 7.011322 6.010295 8.300428 14.993475 6.949085 43 H 6.632550 5.939063 7.431590 14.704107 6.858804 44 H 3.263230 3.972657 4.035466 10.906147 4.128662 45 H 2.518329 4.195766 2.731506 9.136558 3.753639 46 H 5.580346 6.866374 2.969409 9.614924 6.580065 47 H 6.621923 7.852566 3.465386 10.532101 7.697615 48 H 6.029991 6.830433 4.170241 11.310479 6.892944 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547806 1.560029 0.000000 15 C 5.826346 3.914166 2.550840 1.534583 0.000000 16 C 5.434289 2.956702 2.519010 1.506616 2.483365 17 C 7.215681 4.762479 4.811324 3.914166 4.678126 18 C 6.677827 4.354936 4.269545 3.670002 4.344980 19 C 10.407801 8.932769 8.938973 8.923511 9.256243 20 C 7.403198 5.333008 5.288318 4.936966 5.476400 21 C 8.391798 6.365287 6.524852 6.143541 6.766212 22 C 9.277807 7.445285 7.594968 7.343114 7.880572 23 C 9.278695 7.635863 7.630101 7.537708 7.919571 24 C 8.396039 6.803955 6.609749 6.600684 6.860385 25 C 7.412428 5.606844 5.352649 5.237719 5.549665 26 C 3.204912 2.506325 1.524001 2.531156 3.007151 27 C 3.587843 3.567803 2.536758 3.624012 3.676449 28 C 4.217580 4.697859 3.806899 4.769330 4.685508 29 C 4.521858 5.053481 4.347885 5.121483 5.139289 30 C 4.218851 4.367508 3.843106 4.414575 4.681703 31 C 3.563529 3.090527 2.553901 3.112150 3.644754 32 H 3.131930 4.459647 5.181412 6.616781 7.566034 33 H 1.081521 2.857831 3.534890 4.811592 5.839033 34 H 4.335941 2.641017 1.931132 2.514727 3.078194 35 H 4.880566 2.763624 2.165412 1.093049 2.160093 36 H 8.138788 5.719323 5.869346 4.950117 5.679176 37 H 8.627382 6.511745 6.807105 6.303976 7.043396 38 H 10.116620 8.304793 8.554944 8.274628 8.861855 39 H 8.650694 7.268923 6.959379 7.081225 7.203194 40 H 6.859143 5.126639 4.640876 4.613293 4.772212 41 H 3.896883 3.818955 2.739078 3.875388 3.820022 42 H 5.345474 6.098427 5.430803 6.173394 6.108623 43 H 4.874332 5.044105 4.688131 5.085063 5.398919 44 H 2.738728 1.091277 2.188682 2.812189 4.235754 45 H 3.312567 1.091479 2.178692 2.764584 4.187958 46 H 5.997288 4.197190 2.769113 2.164536 1.091942 47 H 6.785935 4.711034 3.502246 2.169954 1.092061 48 H 5.787801 4.239951 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609051 5.702502 0.000000 20 C 3.595682 2.535432 1.474295 4.228296 0.000000 21 C 4.715916 3.024642 2.501996 3.721347 1.400941 22 C 5.973046 4.402538 3.774236 2.455081 2.421033 23 C 6.315582 5.195906 4.264232 1.438281 2.790016 24 C 5.539749 4.939042 3.765014 2.455297 2.420998 25 C 4.155517 3.758554 2.487138 3.722536 1.400320 26 C 3.861080 6.236542 5.759903 10.323058 6.779283 27 C 4.887446 7.253967 6.587903 10.602154 7.421272 28 C 6.137513 8.538929 7.937888 11.949947 8.802697 29 C 6.574841 8.974096 8.561763 12.972699 9.575967 30 C 5.854062 8.178078 7.946998 12.753217 9.093311 31 C 4.505959 6.812657 6.585400 11.492630 7.752475 32 H 6.796840 8.031631 7.134219 9.002305 7.239945 33 H 5.689150 7.595991 7.198528 11.306257 8.075334 34 H 2.495767 4.251794 3.235781 7.130267 3.835117 35 H 2.120691 4.258425 4.328404 9.804133 5.703481 36 H 3.489000 1.079841 2.209636 6.601196 2.936193 37 H 4.817976 2.735465 2.724587 4.588731 2.160623 38 H 6.862049 5.069059 4.649682 2.673028 3.405687 39 H 6.185232 5.879305 4.636432 2.673537 3.405709 40 H 3.775721 4.026690 2.685357 4.598117 2.150420 41 H 4.926013 7.182862 6.340645 9.870753 6.988760 42 H 7.640075 10.040866 9.639960 13.998104 10.649514 43 H 6.487427 8.717785 8.630205 13.626584 9.850523 44 H 3.344554 5.071173 4.942039 9.817005 6.063114 45 H 2.570092 3.922117 3.504012 8.052561 4.427743 46 H 2.756714 4.791854 4.175200 8.555692 5.070021 47 H 2.695435 4.494981 4.396469 9.427690 5.581951 48 H 3.437628 5.711853 5.399790 10.230836 6.521923 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416984 2.791746 2.407523 1.386993 0.000000 26 C 8.039287 9.088229 9.051428 7.958871 6.743545 27 C 8.741883 9.660678 9.427672 8.221683 7.128706 28 C 10.123757 11.046667 10.796257 9.572071 8.499397 29 C 10.855971 11.877927 11.756389 10.590640 9.437897 30 C 10.305171 11.424365 11.464024 10.394427 9.156252 31 C 8.941894 10.082116 10.177176 9.156355 7.889020 32 H 8.037904 8.492153 8.202318 7.416287 6.900780 33 H 9.087157 10.060667 10.124523 9.229443 8.163793 34 H 5.159304 6.045130 5.876331 4.760234 3.578582 35 H 6.797746 8.069431 8.394874 7.546071 6.169946 36 H 2.925071 4.245382 5.260864 5.279045 4.282791 37 H 1.084706 2.135948 3.387033 3.875672 3.403510 38 H 2.149580 1.084026 2.156412 3.409046 3.875726 39 H 3.875294 3.409216 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330717 9.134876 8.768145 7.507055 6.515280 42 H 11.935359 12.947768 12.800222 11.615163 10.482568 43 H 11.012052 12.183283 12.308765 11.288424 10.018272 44 H 7.008997 8.169732 8.489799 7.733170 6.498496 45 H 5.362497 6.454214 6.740703 6.028495 4.845816 46 H 6.426915 7.412597 7.282006 6.126624 4.895142 47 H 6.781603 7.935114 8.076657 7.110996 5.798742 48 H 7.826563 8.927494 8.917240 7.806544 6.524589 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538771 5.469500 6.254192 7.026262 7.080655 33 H 3.040249 3.527240 3.895266 3.877539 3.430215 34 H 3.200040 3.616568 5.002558 5.884004 5.639313 35 H 2.742176 4.021557 4.969127 5.020738 4.064979 36 H 7.287538 8.327895 9.606353 10.008040 9.165509 37 H 8.326468 9.167746 10.531491 11.147478 10.472993 38 H 10.061864 10.679281 12.065423 12.865200 12.365016 39 H 8.196380 8.277146 9.579664 10.692769 10.636727 40 H 5.934571 6.204002 7.555271 8.545843 8.357307 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744266 3.987364 4.914027 4.965431 4.031939 45 H 3.457133 4.471223 5.688210 6.112999 5.416573 46 H 3.348268 3.695834 4.802786 5.519153 5.292176 47 H 4.008164 4.731923 5.658272 5.991888 5.437155 48 H 2.668161 3.178419 3.940007 4.283137 3.913509 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974542 4.164678 0.000000 34 H 4.434887 4.950601 4.913410 0.000000 35 H 2.795595 7.125432 4.725418 3.519430 0.000000 36 H 7.804282 8.852350 8.521451 5.292218 5.201297 37 H 9.091356 8.502579 9.252919 5.688063 6.804490 38 H 11.009272 9.259801 10.901182 7.068946 8.938574 39 H 9.471082 7.452431 9.514524 5.040254 8.089220 40 H 7.146213 6.508590 7.576314 2.788187 5.628591 41 H 3.371775 5.127293 4.112844 3.184809 4.515878 42 H 3.388295 7.785693 4.639502 6.936894 6.027649 43 H 2.134419 7.874719 3.947423 6.557147 4.532983 44 H 2.797405 5.164550 2.698691 3.628761 2.582692 45 H 4.098315 4.601370 3.800511 2.523073 3.094021 46 H 4.289810 7.314896 6.172582 2.630134 3.062831 47 H 4.443116 8.542954 6.760326 3.901402 2.515377 48 H 3.113491 7.776582 5.645921 3.730029 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305701 0.000000 38 H 4.709702 2.464661 0.000000 39 H 6.293404 4.959747 4.301509 0.000000 40 H 4.752466 4.297734 4.959514 2.479667 0.000000 41 H 8.259634 8.869325 10.176484 7.457751 5.543032 42 H 11.070247 12.230574 13.939340 11.678395 9.571223 43 H 9.653223 11.094051 13.090632 11.585073 9.263744 44 H 5.957563 7.007737 8.972145 8.261916 6.070974 45 H 4.828237 5.471406 7.275535 6.600808 4.537561 46 H 5.804920 6.862507 8.440019 6.354786 4.010112 47 H 5.388576 6.970152 8.868771 7.527698 5.132756 48 H 6.710703 8.106133 9.919351 8.072303 5.681590 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962642 4.503869 0.000000 45 H 4.552245 7.168346 6.065369 1.778311 0.000000 46 H 3.524318 6.482458 6.128955 4.755613 4.375900 47 H 4.897004 6.912704 6.021860 4.917777 4.847731 48 H 3.518103 5.185985 4.624876 4.443368 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360623 0.0722594 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9121779567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000007 -0.000028 0.000032 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000104 -0.000003188 -0.000001348 2 9 -0.000001126 -0.000001289 -0.000000342 3 9 0.000001171 0.000003288 0.000001114 4 8 0.000000429 0.000000936 0.000000494 5 7 -0.000002583 0.000000759 0.000000969 6 7 -0.000002436 0.000002166 0.000002081 7 7 -0.000003570 0.000003022 0.000002760 8 7 0.000000947 -0.000000985 -0.000000807 9 7 0.000001285 0.000001148 0.000000146 10 6 -0.000002204 0.000001620 0.000000937 11 6 -0.000002555 0.000000971 0.000001029 12 6 -0.000001072 -0.000000140 0.000000260 13 6 -0.000000214 -0.000000236 0.000000315 14 6 0.000000776 -0.000001001 -0.000000704 15 6 0.000001894 -0.000000965 -0.000001018 16 6 0.000000221 -0.000001800 -0.000000738 17 6 -0.000000073 -0.000002936 -0.000001166 18 6 0.000000425 -0.000001549 -0.000001230 19 6 0.000001061 0.000000752 -0.000000027 20 6 0.000000450 -0.000001050 -0.000000494 21 6 0.000000037 -0.000001563 -0.000000654 22 6 0.000000075 -0.000000993 -0.000000476 23 6 0.000001017 0.000000041 -0.000000046 24 6 0.000001310 0.000000812 -0.000000579 25 6 0.000001574 -0.000000109 -0.000000460 26 6 0.000000225 0.000000532 -0.000000017 27 6 0.000000509 0.000001641 0.000000730 28 6 0.000000814 0.000002112 0.000000456 29 6 0.000000118 0.000001471 0.000000637 30 6 -0.000000396 0.000000189 0.000000275 31 6 -0.000000347 -0.000000326 -0.000000238 32 1 -0.000003080 0.000003177 0.000002425 33 1 -0.000002716 0.000001037 0.000001301 34 1 0.000000555 0.000000681 -0.000000097 35 1 0.000000197 -0.000002025 -0.000000855 36 1 -0.000000029 -0.000003752 -0.000001531 37 1 -0.000000401 -0.000002542 -0.000001004 38 1 -0.000000129 -0.000001526 -0.000000610 39 1 0.000001982 0.000001581 0.000000106 40 1 0.000001604 0.000000574 -0.000000227 41 1 0.000000984 0.000002284 0.000000740 42 1 0.000000311 0.000001772 0.000000680 43 1 -0.000000814 -0.000000392 0.000000091 44 1 -0.000001982 -0.000001059 0.000000285 45 1 -0.000001762 -0.000000653 0.000000206 46 1 0.000002562 -0.000000159 -0.000000836 47 1 0.000002621 -0.000001707 -0.000001548 48 1 0.000002229 -0.000000621 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003752 RMS 0.000001397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000653 RMS 0.000000120 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= 8.41D-11 DEPred=-8.29D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.59357132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55805 0.44195 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 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.964707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.944555 6.662027 2 9 0 -2.015798 10.801305 2.890786 3 9 0 2.345718 9.537549 -0.061206 4 8 0 1.107296 8.410612 4.436687 5 7 0 1.135674 11.166816 5.059075 6 7 0 2.180026 10.896445 5.867480 7 7 0 2.709509 12.546047 4.417486 8 7 0 -0.482227 7.355805 6.490060 9 7 0 3.711480 4.228924 12.043222 10 6 0 3.096627 11.747691 5.447580 11 6 0 1.470288 12.146257 4.199441 12 6 0 -0.086460 10.391513 5.136536 13 6 0 -0.045273 9.172129 4.180291 14 6 0 -1.329649 8.305981 4.364295 15 6 0 -1.301563 7.077282 3.445353 16 6 0 -1.462150 7.859050 5.796981 17 6 0 -2.194872 7.254556 8.033980 18 6 0 -0.875724 7.013199 7.768934 19 6 0 2.937672 4.701900 11.323429 20 6 0 0.107753 6.425905 8.697054 21 6 0 -0.142646 6.375297 10.074507 22 6 0 0.779761 5.807946 10.939359 23 6 0 1.975785 5.288846 10.429606 24 6 0 2.242313 5.341878 9.057289 25 6 0 1.310359 5.908307 8.200336 26 6 0 0.058541 9.665423 2.742075 27 6 0 1.172706 9.356773 1.962730 28 6 0 1.261817 9.847907 0.669261 29 6 0 0.281011 10.645960 0.102857 30 6 0 -0.835392 10.960068 0.871445 31 6 0 -0.924254 10.467962 2.162711 32 1 0 4.075276 11.798924 5.903078 33 1 0 0.787130 12.529957 3.453950 34 1 0 0.980993 7.981508 5.302108 35 1 0 -2.195651 8.925379 4.117025 36 1 0 -2.751501 7.049335 8.936258 37 1 0 -1.056539 6.797017 10.478906 38 1 0 0.584890 5.771855 12.005114 39 1 0 3.171436 4.938624 8.670673 40 1 0 1.506019 5.947077 7.135042 41 1 0 1.964441 8.741280 2.369777 42 1 0 0.393633 11.009108 -0.911516 43 1 0 -1.635846 11.580374 0.485834 44 1 0 -0.933725 11.037854 4.901439 45 1 0 -0.172715 10.050776 6.169873 46 1 0 -0.412680 6.478411 3.654105 47 1 0 -2.188575 6.461753 3.609461 48 1 0 -1.281133 7.383888 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825012 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662384 4.225984 4.799450 0.000000 5 N 5.454606 3.842767 5.507813 2.825745 0.000000 6 N 5.983072 5.145358 6.084684 3.062235 1.348069 7 N 7.641380 5.263409 5.407596 4.435006 2.188806 8 N 2.555611 5.213261 7.461660 2.802774 4.380540 9 N 9.344184 12.639818 13.287738 9.062431 10.175826 10 C 7.256689 5.793939 5.982919 4.014403 2.081751 11 C 6.585890 3.959074 5.071967 3.760730 1.345452 12 C 4.073086 2.988925 5.801834 2.416363 1.449382 13 C 4.022427 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978032 5.883039 2.440264 3.839911 15 C 3.722902 3.832235 5.625970 2.926280 5.026780 16 C 1.734531 4.172453 7.185790 2.959168 4.270189 17 C 1.717148 6.250116 9.558298 5.018097 5.937035 18 C 2.539683 6.280593 8.835221 4.121772 5.351785 19 C 8.189206 11.526017 12.383207 8.033183 9.180657 20 C 3.984726 7.574058 9.560227 4.805088 6.063642 21 C 4.697105 8.643153 10.905250 6.122897 7.053178 22 C 6.072068 9.875643 11.720691 7.011839 7.963787 23 C 6.755772 10.156463 11.324551 6.812838 8.006180 24 C 6.293487 9.271603 10.037993 5.661745 7.151243 25 C 4.977502 7.949596 9.082756 4.524137 6.127802 26 C 5.240037 2.369646 3.620210 2.355026 2.963593 27 C 6.417398 3.621397 2.346265 2.649521 3.586779 28 C 7.575373 4.072701 1.343409 4.035244 4.585401 29 C 7.800310 3.615524 2.349150 4.945868 5.056267 30 C 6.866694 2.344419 3.607334 4.794238 4.632935 31 C 5.546936 1.353764 4.062536 3.678430 3.622240 32 H 8.060491 6.868067 6.608924 4.737074 3.123005 33 H 6.736633 3.340928 4.872374 4.247032 2.134494 34 H 4.172164 4.769328 5.748816 0.974185 3.198309 35 H 2.833389 2.248357 6.201323 3.358069 4.124224 36 H 2.453230 7.153060 10.636128 6.081902 6.862677 37 H 4.418206 8.633311 11.409637 6.617724 7.299007 38 H 6.771835 10.729862 12.762329 8.032249 8.812288 39 H 7.120628 9.730648 9.903415 5.851667 7.481867 40 H 4.918035 7.347138 8.085949 3.675473 5.629607 41 H 6.583257 4.511924 2.586328 2.261893 3.715159 42 H 8.832779 4.506222 2.588272 5.988721 6.018593 43 H 7.288776 2.556385 4.508353 5.760336 5.363478 44 H 4.097159 2.295553 6.134616 3.359190 2.079397 45 H 3.530563 3.835709 6.740346 2.707858 2.047267 46 H 4.207379 4.673335 5.547127 2.579954 5.133467 47 H 3.480921 4.402051 6.595008 3.917285 5.940507 48 H 4.618717 3.530174 4.882202 3.304301 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473402 6.435943 0.000000 9 N 9.216343 11.328298 7.629035 0.000000 10 C 1.319505 1.359532 5.760522 10.020598 0.000000 11 C 2.201843 1.320244 5.657533 11.368025 2.088465 12 C 2.434378 3.602291 3.347264 10.005206 3.473904 13 C 3.282046 4.362157 2.970689 10.018690 4.255711 14 C 4.613880 5.856261 2.477869 10.049940 5.710586 15 C 5.707379 6.851361 3.165301 10.352154 6.720544 16 C 4.743015 6.424461 1.301486 8.885932 6.002171 17 C 6.090715 8.070432 2.308050 7.753287 7.407947 18 C 5.294595 7.395844 1.381209 6.860332 6.601793 19 C 8.289378 10.453456 6.488480 1.157837 9.175731 20 C 5.682124 7.908222 2.466498 5.386132 6.914756 21 C 6.598080 8.843915 3.731617 4.830843 7.795124 22 C 7.319667 9.573963 4.876960 3.508104 8.414753 23 C 7.231865 9.452561 5.082732 2.596118 8.233683 24 C 6.405621 8.581731 4.250845 3.508976 7.402317 25 C 5.574949 7.767057 2.869435 4.832544 6.698270 26 C 3.972942 4.258242 4.435556 11.375888 4.570072 27 C 4.316521 4.308023 5.219137 11.591226 4.643505 28 C 5.381823 4.839934 6.567645 12.920557 5.459674 29 C 6.074527 5.303202 7.225235 13.982803 6.140649 30 C 5.835851 5.258903 6.684630 13.812709 6.084581 31 C 4.852367 4.754648 5.348538 12.571401 5.347481 32 H 2.099454 2.151859 6.391924 9.753902 1.080675 33 H 3.230116 2.150396 6.131972 12.297747 3.149647 34 H 3.202215 4.960377 1.985887 8.184135 4.322176 35 H 5.108399 6.104106 3.321247 10.944199 6.143616 36 H 6.966894 8.969714 3.350733 7.705717 8.273211 37 H 6.967489 9.163802 4.068534 5.637037 8.189761 38 H 8.153308 10.391140 5.836391 3.486782 9.220666 39 H 6.658559 8.727878 4.893576 3.488469 7.533745 40 H 5.153372 7.237396 2.520642 5.648570 6.246974 41 H 4.114017 4.384574 4.988232 10.816148 4.448957 42 H 7.011325 6.010302 8.300427 14.993474 6.949085 43 H 6.632553 5.939068 7.431592 14.704113 6.858806 44 H 3.263231 3.972658 4.035475 10.906169 4.128665 45 H 2.518331 4.195767 2.731517 9.136583 3.753641 46 H 5.580339 6.866369 2.969394 9.614894 6.580053 47 H 6.621919 7.852564 3.465372 10.532070 7.697608 48 H 6.029989 6.830432 4.170231 11.310456 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550161 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434287 2.956701 2.519009 1.506616 2.483365 17 C 7.215665 4.762466 4.811318 3.914166 4.678133 18 C 6.677824 4.354935 4.269542 3.670000 4.344974 19 C 10.407827 8.932788 8.938978 8.923507 9.256221 20 C 7.403205 5.333015 5.288318 4.936964 5.476388 21 C 8.391778 6.365273 6.524840 6.143536 6.766206 22 C 9.277797 7.445279 7.594960 7.343110 7.880561 23 C 9.278715 7.635879 7.630105 7.537705 7.919552 24 C 8.396087 6.803991 6.609764 6.600683 6.860358 25 C 7.412473 5.606880 5.352666 5.237718 5.549640 26 C 3.204915 2.506327 1.524002 2.531156 3.007151 27 C 3.587847 3.567805 2.536758 3.624011 3.676446 28 C 4.217587 4.697862 3.806900 4.769329 4.685506 29 C 4.521865 5.053484 4.347885 5.121482 5.139289 30 C 4.218857 4.367511 3.843107 4.414575 4.681704 31 C 3.563533 3.090530 2.553902 3.112150 3.644756 32 H 3.131930 4.459646 5.181407 6.616776 7.566024 33 H 1.081521 2.857832 3.534894 4.811596 5.839039 34 H 4.335945 2.641021 1.931133 2.514725 3.078186 35 H 4.880569 2.763627 2.165413 1.093049 2.160093 36 H 8.138768 5.719307 5.869339 4.950118 5.679184 37 H 8.627334 6.511709 6.807082 6.303969 7.043397 38 H 10.116593 8.304776 8.554930 8.274622 8.861848 39 H 8.650768 7.268975 6.959404 7.081225 7.203162 40 H 6.859217 5.126697 4.640907 4.613294 4.772178 41 H 3.896886 3.818956 2.739077 3.875386 3.820018 42 H 5.345482 6.098430 5.430804 6.173393 6.108622 43 H 4.874338 5.044108 4.688132 5.085063 5.398920 44 H 2.738728 1.091277 2.188682 2.812190 4.235756 45 H 3.312567 1.091479 2.178692 2.764583 4.187956 46 H 5.997286 4.197188 2.769111 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539748 4.939039 3.765013 2.455297 2.420998 25 C 4.155517 3.758551 2.487137 3.722536 1.400321 26 C 3.861079 6.236538 5.759901 10.323061 6.779283 27 C 4.887445 7.253963 6.587899 10.602152 7.421269 28 C 6.137512 8.538925 7.937884 11.949944 8.802694 29 C 6.574840 8.974092 8.561760 12.972699 9.575965 30 C 5.854062 8.178075 7.946997 12.753221 9.093311 31 C 4.505959 6.812654 6.585399 11.492636 7.752477 32 H 6.796835 8.031612 7.134213 9.002338 7.239950 33 H 5.689150 7.595977 7.198527 11.306282 8.075342 34 H 2.495765 4.251788 3.235777 7.130268 3.835115 35 H 2.120691 4.258426 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209636 6.601192 2.936191 37 H 4.817972 2.735471 2.724587 4.588731 2.160623 38 H 6.862046 5.069061 4.649682 2.673029 3.405687 39 H 6.185233 5.879300 4.636431 2.673536 3.405709 40 H 3.775722 4.026684 2.685355 4.598117 2.150420 41 H 4.926011 7.182857 6.340639 9.870747 6.988755 42 H 7.640074 10.040863 9.639957 13.998103 10.649512 43 H 6.487427 8.717782 8.630204 13.626589 9.850524 44 H 3.344552 5.071159 4.942039 9.817025 6.063122 45 H 2.570089 3.922099 3.504011 8.052584 4.427752 46 H 2.756713 4.791860 4.175192 8.555664 5.070005 47 H 2.695435 4.494991 4.396463 9.427661 5.581936 48 H 3.437629 5.711859 5.399784 10.230814 6.521912 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039276 9.088220 9.051429 7.958884 6.743559 27 C 8.741869 9.660665 9.427669 8.221692 7.128716 28 C 10.123743 11.046654 10.796254 9.572078 8.499405 29 C 10.855959 11.877917 11.756388 10.590649 9.437907 30 C 10.305162 11.424359 11.464027 10.394439 9.156265 31 C 8.941886 10.082111 10.177181 9.156369 7.889034 32 H 8.037874 8.492135 8.202343 7.416350 6.900836 33 H 9.087139 10.060658 10.124543 9.229488 8.163835 34 H 5.159289 6.045119 5.876331 4.760248 3.578599 35 H 6.797745 8.069431 8.394875 7.546073 6.169948 36 H 2.925075 4.245383 5.260860 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330700 9.134859 8.768140 7.507062 6.515289 42 H 11.935347 12.947758 12.800220 11.615171 10.482577 43 H 11.012044 12.183279 12.308769 11.288437 10.018284 44 H 7.008986 8.169728 8.489816 7.733205 6.498530 45 H 5.362482 6.454209 6.740723 6.028536 4.845858 46 H 6.426905 7.412582 7.281981 6.126590 4.895110 47 H 6.781601 7.935105 8.076631 7.110957 5.798704 48 H 7.826556 8.927483 8.917220 7.806519 6.524566 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469494 6.254188 7.026261 7.080655 33 H 3.040257 3.527251 3.895281 3.877554 3.430227 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742177 4.021556 4.969126 5.020737 4.064979 36 H 7.287534 8.327890 9.606350 10.008037 9.165507 37 H 8.326446 9.167722 10.531468 11.147456 10.472974 38 H 10.061849 10.679262 12.065404 12.865184 12.365005 39 H 8.196402 8.277165 9.579681 10.692787 10.636748 40 H 5.934597 6.204026 7.555291 8.545863 8.357328 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987366 4.914031 4.965436 4.031944 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348267 3.695830 4.802783 5.519151 5.292176 47 H 4.008165 4.731920 5.658269 5.991887 5.437157 48 H 2.668162 3.178417 3.940004 4.283136 3.913511 31 32 33 34 35 31 C 0.000000 32 H 6.384129 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950598 4.913417 0.000000 35 H 2.795595 7.125431 4.725424 3.519429 0.000000 36 H 7.804279 8.852325 8.521433 5.292211 5.201299 37 H 9.091338 8.502517 9.252876 5.688039 6.804486 38 H 11.009261 9.259762 10.901158 7.068929 8.938572 39 H 9.471104 7.452531 9.514591 5.040279 8.089224 40 H 7.146237 6.508681 7.576381 2.788227 5.628594 41 H 3.371775 5.127283 4.112854 3.184806 4.515876 42 H 3.388295 7.785693 4.639517 6.936893 6.027648 43 H 2.134419 7.874721 3.947434 6.557148 4.532982 44 H 2.797409 5.164552 2.698691 3.628765 2.582695 45 H 4.098317 4.601373 3.800511 2.523079 3.094022 46 H 4.289811 7.314882 6.172586 2.630122 3.062831 47 H 4.443118 8.542944 6.760333 3.901393 2.515377 48 H 3.113493 7.776573 5.645930 3.730021 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305716 0.000000 38 H 4.709707 2.464662 0.000000 39 H 6.293395 4.959748 4.301510 0.000000 40 H 4.752455 4.297735 4.959514 2.479668 0.000000 41 H 8.259629 8.869298 10.176462 7.457769 5.543056 42 H 11.070245 12.230553 13.939323 11.678412 9.571241 43 H 9.653220 11.094034 13.090622 11.585093 9.263764 44 H 5.957547 7.007704 8.972131 8.261965 6.071025 45 H 4.828216 5.471366 7.275518 6.600866 4.537625 46 H 5.804928 6.862505 8.440008 6.354745 4.010068 47 H 5.388590 6.970163 8.868768 7.527649 5.132703 48 H 6.710711 8.106133 9.919344 8.072273 5.681560 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503873 0.000000 45 H 4.552246 7.168349 6.065371 1.778310 0.000000 46 H 3.524313 6.482457 6.128956 4.755613 4.375896 47 H 4.896999 6.912703 6.021863 4.917779 4.847729 48 H 3.518098 5.185984 4.624878 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722593 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120675263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2431 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2947 2742. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000113 -0.000003275 -0.000001456 2 9 -0.000000945 -0.000001403 -0.000000334 3 9 0.000001297 0.000003270 0.000001011 4 8 0.000000512 0.000000940 0.000000274 5 7 -0.000002148 0.000000906 0.000001015 6 7 -0.000002240 0.000001481 0.000001294 7 7 -0.000003124 0.000002321 0.000001998 8 7 0.000000694 -0.000000982 -0.000000647 9 7 0.000001240 0.000001213 0.000000151 10 6 -0.000002861 0.000002504 0.000002004 11 6 -0.000002802 0.000001294 0.000001462 12 6 -0.000001468 -0.000000299 0.000000326 13 6 -0.000000139 0.000000048 -0.000000063 14 6 0.000000641 -0.000001154 -0.000000693 15 6 0.000002043 -0.000000870 -0.000000998 16 6 0.000000338 -0.000001659 -0.000000944 17 6 0.000000054 -0.000002915 -0.000001325 18 6 0.000000455 -0.000001739 -0.000000792 19 6 0.000001050 0.000000738 -0.000000080 20 6 0.000000608 -0.000001084 -0.000000619 21 6 0.000000080 -0.000001645 -0.000000817 22 6 0.000000343 -0.000001129 -0.000000593 23 6 0.000000978 0.000000076 -0.000000211 24 6 0.000001418 0.000000705 -0.000000027 25 6 0.000001214 0.000000130 -0.000000343 26 6 0.000000058 0.000000528 0.000000106 27 6 0.000000573 0.000001704 0.000000583 28 6 0.000000662 0.000002080 0.000000833 29 6 0.000000228 0.000001420 0.000000486 30 6 -0.000000406 0.000000206 0.000000259 31 6 -0.000000469 -0.000000263 0.000000167 32 1 -0.000003073 0.000003190 0.000002331 33 1 -0.000002746 0.000000950 0.000001264 34 1 0.000000542 0.000000606 0.000000123 35 1 0.000000183 -0.000001880 -0.000000877 36 1 -0.000000024 -0.000003677 -0.000001598 37 1 -0.000000424 -0.000002599 -0.000001012 38 1 -0.000000119 -0.000001561 -0.000000638 39 1 0.000001925 0.000001655 0.000000127 40 1 0.000001628 0.000000599 -0.000000260 41 1 0.000001000 0.000002288 0.000000675 42 1 0.000000278 0.000001787 0.000000676 43 1 -0.000000778 -0.000000383 0.000000053 44 1 -0.000002029 -0.000000965 0.000000169 45 1 -0.000001632 -0.000000639 0.000000258 46 1 0.000002524 -0.000000184 -0.000000846 47 1 0.000002545 -0.000001732 -0.000001540 48 1 0.000002202 -0.000000602 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000025 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= -9.28D-11 DEPred=-4.96D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.69710139D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 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-0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.935287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.944543 6.662023 2 9 0 -2.015796 10.801309 2.890790 3 9 0 2.345714 9.537548 -0.061209 4 8 0 1.107295 8.410607 4.436684 5 7 0 1.135681 11.166811 5.059074 6 7 0 2.180034 10.896437 5.867476 7 7 0 2.709517 12.546039 4.417483 8 7 0 -0.482227 7.355808 6.490061 9 7 0 3.711483 4.228939 12.043228 10 6 0 3.096635 11.747682 5.447577 11 6 0 1.470295 12.146251 4.199440 12 6 0 -0.086455 10.391510 5.136537 13 6 0 -0.045273 9.172127 4.180290 14 6 0 -1.329651 8.305982 4.364295 15 6 0 -1.301571 7.077285 3.445351 16 6 0 -1.462152 7.859049 5.796980 17 6 0 -2.194876 7.254545 8.033977 18 6 0 -0.875726 7.013196 7.768934 19 6 0 2.937674 4.701911 11.323433 20 6 0 0.107752 6.425906 8.697055 21 6 0 -0.142653 6.375286 10.074506 22 6 0 0.779755 5.807938 10.939359 23 6 0 1.975787 5.288854 10.429609 24 6 0 2.242320 5.341897 9.057294 25 6 0 1.310365 5.908322 8.200340 26 6 0 0.058540 9.665423 2.742075 27 6 0 1.172703 9.356771 1.962728 28 6 0 1.261813 9.847907 0.669260 29 6 0 0.281009 10.645964 0.102858 30 6 0 -0.835392 10.960073 0.871448 31 6 0 -0.924254 10.467965 2.162714 32 1 0 4.075285 11.798913 5.903073 33 1 0 0.787136 12.529953 3.453950 34 1 0 0.980992 7.981505 5.302106 35 1 0 -2.195651 8.925384 4.117028 36 1 0 -2.751507 7.049320 8.936252 37 1 0 -1.056552 6.796995 10.478903 38 1 0 0.584879 5.771839 12.005113 39 1 0 3.171449 4.938655 8.670680 40 1 0 1.506031 5.947101 7.135047 41 1 0 1.964438 8.741276 2.369773 42 1 0 0.393631 11.009113 -0.911515 43 1 0 -1.635846 11.580381 0.485839 44 1 0 -0.933719 11.037854 4.901441 45 1 0 -0.172709 10.050772 6.169874 46 1 0 -0.412689 6.478411 3.654100 47 1 0 -2.188584 6.461759 3.609460 48 1 0 -1.281142 7.383893 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825016 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662387 4.225984 4.799450 0.000000 5 N 5.454618 3.842766 5.507810 2.825745 0.000000 6 N 5.983084 5.145357 6.084681 3.062236 1.348069 7 N 7.641391 5.263408 5.407593 4.435007 2.188806 8 N 2.555611 5.213258 7.461661 2.802773 4.380536 9 N 9.344184 12.639814 13.287741 9.062431 10.175816 10 C 7.256701 5.793939 5.982917 4.014405 2.081751 11 C 6.585900 3.959074 5.071964 3.760731 1.345452 12 C 4.073096 2.988924 5.801833 2.416363 1.449382 13 C 4.022431 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978031 5.883039 2.440264 3.839911 15 C 3.722895 3.832233 5.625971 2.926281 5.026780 16 C 1.734531 4.172452 7.185791 2.959168 4.270191 17 C 1.717148 6.250118 9.558300 5.018099 5.937043 18 C 2.539683 6.280593 8.835223 4.121773 5.351786 19 C 8.189207 11.526014 12.383210 8.033183 9.180648 20 C 3.984726 7.574055 9.560229 4.805089 6.063639 21 C 4.697105 8.643154 10.905255 6.122902 7.053184 22 C 6.072068 9.875643 11.720696 7.011843 7.963790 23 C 6.755772 10.156460 11.324554 6.812838 8.006173 24 C 6.293488 9.271597 10.037992 5.661740 7.151227 25 C 4.977502 7.949590 9.082754 4.524132 6.127787 26 C 5.240040 2.369646 3.620210 2.355026 2.963593 27 C 6.417400 3.621397 2.346265 2.649521 3.586777 28 C 7.575374 4.072701 1.343409 4.035244 4.585399 29 C 7.800312 3.615524 2.349150 4.945868 5.056265 30 C 6.866696 2.344419 3.607334 4.794238 4.632934 31 C 5.546939 1.353764 4.062536 3.678430 3.622239 32 H 8.060503 6.868066 6.608923 4.737076 3.123005 33 H 6.736642 3.340926 4.872371 4.247032 2.134494 34 H 4.172167 4.769327 5.748816 0.974185 3.198307 35 H 2.833390 2.248355 6.201323 3.358069 4.124223 36 H 2.453230 7.153063 10.636130 6.081905 6.862687 37 H 4.418206 8.633315 11.409645 6.617732 7.299022 38 H 6.771835 10.729863 12.762337 8.032256 8.812296 39 H 7.120628 9.730640 9.903411 5.851658 7.481844 40 H 4.918037 7.347130 8.085944 3.675461 5.629582 41 H 6.583259 4.511923 2.586328 2.261893 3.715158 42 H 8.832781 4.506222 2.588272 5.988721 6.018591 43 H 7.288779 2.556385 4.508353 5.760336 5.363476 44 H 4.097170 2.295553 6.134615 3.359191 2.079397 45 H 3.530576 3.835709 6.740345 2.707858 2.047267 46 H 4.207372 4.673333 5.547128 2.579955 5.133468 47 H 3.480910 4.402049 6.595010 3.917285 5.940508 48 H 4.618711 3.530172 4.882204 3.304302 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473399 6.435939 0.000000 9 N 9.216332 11.328287 7.629035 0.000000 10 C 1.319504 1.359532 5.760520 10.020587 0.000000 11 C 2.201843 1.320244 5.657529 11.368015 2.088465 12 C 2.434378 3.602291 3.347260 10.005199 3.473904 13 C 3.282047 4.362157 2.970688 10.018688 4.255712 14 C 4.613881 5.856261 2.477870 10.049941 5.710587 15 C 5.707380 6.851361 3.165305 10.352162 6.720545 16 C 4.743017 6.424462 1.301486 8.885933 6.002174 17 C 6.090725 8.070440 2.308050 7.753287 7.407957 18 C 5.294598 7.395846 1.381209 6.860332 6.601796 19 C 8.289368 10.453447 6.488480 1.157837 9.175720 20 C 5.682122 7.908220 2.466498 5.386132 6.914754 21 C 6.598088 8.843923 3.731618 4.830843 7.795133 22 C 7.319671 9.573967 4.876961 3.508104 8.414759 23 C 7.231857 9.452553 5.082732 2.596118 8.233675 24 C 6.405602 8.581713 4.250845 3.508976 7.402297 25 C 5.574931 7.767041 2.869435 4.832544 6.698253 26 C 3.972942 4.258242 4.435555 11.375887 4.570072 27 C 4.316520 4.308022 5.219137 11.591227 4.643505 28 C 5.381821 4.839932 6.567645 12.920559 5.459672 29 C 6.074525 5.303199 7.225235 13.982803 6.140647 30 C 5.835849 5.258900 6.684629 13.812708 6.084580 31 C 4.852366 4.754647 5.348536 12.571398 5.347480 32 H 2.099454 2.151859 6.391921 9.753890 1.080675 33 H 3.230116 2.150396 6.131968 12.297737 3.149647 34 H 3.202214 4.960376 1.985887 8.184134 4.322175 35 H 5.108399 6.104105 3.321246 10.944198 6.143616 36 H 6.966906 8.969726 3.350733 7.705717 8.273223 37 H 6.967508 9.163820 4.068535 5.637037 8.189781 38 H 8.153318 10.391150 5.836392 3.486782 9.220678 39 H 6.658530 8.727850 4.893575 3.488469 7.533714 40 H 5.153342 7.237370 2.520641 5.648570 6.246945 41 H 4.114016 4.384573 4.988233 10.816150 4.448958 42 H 7.011323 6.010299 8.300427 14.993474 6.949083 43 H 6.632551 5.939066 7.431591 14.704111 6.858805 44 H 3.263231 3.972657 4.035470 10.906160 4.128664 45 H 2.518331 4.195766 2.731511 9.136574 3.753641 46 H 5.580340 6.866370 2.969400 9.614905 6.580056 47 H 6.621920 7.852564 3.465377 10.532080 7.697610 48 H 6.029989 6.830432 4.170235 11.310464 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550161 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826346 3.914167 2.550840 1.534583 0.000000 16 C 5.434288 2.956702 2.519009 1.506616 2.483365 17 C 7.215673 4.762472 4.811321 3.914166 4.678130 18 C 6.677826 4.354936 4.269543 3.670001 4.344976 19 C 10.407818 8.932781 8.938976 8.923508 9.256229 20 C 7.403203 5.333012 5.288318 4.936965 5.476392 21 C 8.391784 6.365277 6.524843 6.143538 6.766208 22 C 9.277800 7.445280 7.594962 7.343111 7.880565 23 C 9.278708 7.635873 7.630103 7.537706 7.919558 24 C 8.396071 6.803979 6.609759 6.600683 6.860367 25 C 7.412458 5.606868 5.352661 5.237719 5.549649 26 C 3.204914 2.506327 1.524001 2.531156 3.007151 27 C 3.587846 3.567804 2.536758 3.624011 3.676447 28 C 4.217585 4.697861 3.806900 4.769329 4.685506 29 C 4.521863 5.053484 4.347885 5.121483 5.139289 30 C 4.218855 4.367511 3.843107 4.414574 4.681703 31 C 3.563532 3.090530 2.553902 3.112150 3.644755 32 H 3.131930 4.459647 5.181408 6.616777 7.566026 33 H 1.081521 2.857832 3.534894 4.811595 5.839038 34 H 4.335943 2.641019 1.931133 2.514726 3.078189 35 H 4.880568 2.763626 2.165412 1.093049 2.160093 36 H 8.138778 5.719315 5.869343 4.950118 5.679180 37 H 8.627349 6.511720 6.807089 6.303971 7.043397 38 H 10.116601 8.304781 8.554934 8.274624 8.861851 39 H 8.650744 7.268957 6.959396 7.081225 7.203173 40 H 6.859193 5.126678 4.640897 4.613294 4.772190 41 H 3.896885 3.818955 2.739077 3.875386 3.820020 42 H 5.345479 6.098429 5.430804 6.173393 6.108622 43 H 4.874336 5.044107 4.688132 5.085063 5.398920 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764583 4.187956 46 H 5.997286 4.197188 2.769111 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715915 3.024644 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455081 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939039 3.765013 2.455297 2.420998 25 C 4.155517 3.758551 2.487137 3.722536 1.400320 26 C 3.861080 6.236540 5.759902 10.323060 6.779283 27 C 4.887445 7.253965 6.587900 10.602153 7.421270 28 C 6.137512 8.538927 7.937886 11.949945 8.802695 29 C 6.574841 8.974094 8.561761 12.972699 9.575966 30 C 5.854062 8.178077 7.946997 12.753219 9.093311 31 C 4.505959 6.812655 6.585399 11.492634 7.752476 32 H 6.796837 8.031622 7.134216 9.002327 7.239949 33 H 5.689151 7.595984 7.198528 11.306274 8.075339 34 H 2.495766 4.251791 3.235778 7.130268 3.835116 35 H 2.120691 4.258426 4.328404 9.804133 5.703482 36 H 3.489001 1.079841 2.209636 6.601192 2.936192 37 H 4.817973 2.735470 2.724587 4.588731 2.160623 38 H 6.862047 5.069060 4.649682 2.673029 3.405687 39 H 6.185233 5.879301 4.636431 2.673537 3.405709 40 H 3.775722 4.026685 2.685356 4.598117 2.150420 41 H 4.926012 7.182859 6.340641 9.870750 6.988757 42 H 7.640074 10.040864 9.639959 13.998103 10.649513 43 H 6.487427 8.717784 8.630205 13.626587 9.850523 44 H 3.344553 5.071165 4.942039 9.817017 6.063118 45 H 2.570091 3.922107 3.504011 8.052575 4.427749 46 H 2.756714 4.791857 4.175195 8.555674 5.070011 47 H 2.695434 4.494985 4.396464 9.427670 5.581941 48 H 3.437628 5.711856 5.399786 10.230822 6.521916 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039279 9.088223 9.051429 7.958880 6.743554 27 C 8.741873 9.660669 9.427670 8.221689 7.128713 28 C 10.123748 11.046658 10.796255 9.572076 8.499403 29 C 10.855963 11.877920 11.756388 10.590646 9.437904 30 C 10.305165 11.424360 11.464025 10.394435 9.156261 31 C 8.941888 10.082112 10.177179 9.156364 7.889030 32 H 8.037884 8.492142 8.202335 7.416329 6.900817 33 H 9.087144 10.060660 10.124536 9.229474 8.163822 34 H 5.159294 6.045123 5.876331 4.760243 3.578593 35 H 6.797745 8.069430 8.394875 7.546072 6.169947 36 H 2.925074 4.245383 5.260861 5.279039 4.282785 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330705 9.134865 8.768142 7.507060 6.515286 42 H 11.935350 12.947761 12.800221 11.615169 10.482574 43 H 11.012046 12.183280 12.308768 11.288432 10.018280 44 H 7.008988 8.169728 8.489809 7.733192 6.498518 45 H 5.362486 6.454209 6.740715 6.028521 4.845843 46 H 6.426909 7.412588 7.281990 6.126602 4.895122 47 H 6.781602 7.935108 8.076640 7.110970 5.798717 48 H 7.826559 8.927487 8.917227 7.806528 6.524575 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469493 6.254186 7.026259 7.080653 33 H 3.040256 3.527249 3.895278 3.877550 3.430224 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020737 4.064979 36 H 7.287536 8.327892 9.606351 10.008039 9.165508 37 H 8.326452 9.167729 10.531475 11.147463 10.472980 38 H 10.061853 10.679268 12.065410 12.865189 12.365008 39 H 8.196395 8.277159 9.579676 10.692782 10.636741 40 H 5.934589 6.204018 7.555285 8.545857 8.357321 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987366 4.914030 4.965435 4.031943 45 H 3.457134 4.471224 5.688212 6.113001 5.416575 46 H 3.348267 3.695831 4.802784 5.519151 5.292175 47 H 4.008165 4.731921 5.658270 5.991888 5.437156 48 H 2.668162 3.178418 3.940005 4.283137 3.913510 31 32 33 34 35 31 C 0.000000 32 H 6.384129 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950598 4.913415 0.000000 35 H 2.795595 7.125431 4.725422 3.519429 0.000000 36 H 7.804281 8.852339 8.521442 5.292215 5.201299 37 H 9.091343 8.502538 9.252889 5.688047 6.804486 38 H 11.009264 9.259776 10.901165 7.068934 8.938572 39 H 9.471097 7.452497 9.514570 5.040270 8.089223 40 H 7.146229 6.508651 7.576360 2.788214 5.628593 41 H 3.371775 5.127283 4.112852 3.184807 4.515876 42 H 3.388295 7.785690 4.639513 6.936893 6.027649 43 H 2.134419 7.874719 3.947431 6.557148 4.532982 44 H 2.797408 5.164552 2.698691 3.628763 2.582694 45 H 4.098316 4.601373 3.800511 2.523076 3.094022 46 H 4.289810 7.314885 6.172585 2.630126 3.062831 47 H 4.443117 8.542947 6.760331 3.901396 2.515377 48 H 3.113492 7.776575 5.645929 3.730024 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305712 0.000000 38 H 4.709706 2.464662 0.000000 39 H 6.293397 4.959747 4.301510 0.000000 40 H 4.752458 4.297735 4.959514 2.479667 0.000000 41 H 8.259631 8.869307 10.176469 7.457764 5.543049 42 H 11.070247 12.230559 13.939329 11.678407 9.571236 43 H 9.653222 11.094038 13.090624 11.585087 9.263757 44 H 5.957554 7.007713 8.972134 8.261948 6.071008 45 H 4.828226 5.471378 7.275522 6.600846 4.537603 46 H 5.804924 6.862506 8.440012 6.354760 4.010084 47 H 5.388583 6.970159 8.868769 7.527665 5.132720 48 H 6.710707 8.106133 9.919347 8.072284 5.681571 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962645 4.503872 0.000000 45 H 4.552246 7.168348 6.065371 1.778310 0.000000 46 H 3.524314 6.482457 6.128955 4.755613 4.375897 47 H 4.897001 6.912704 6.021862 4.917779 4.847730 48 H 3.518100 5.185985 4.624877 4.443370 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120801842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000003 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2367. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000059 -0.000003216 -0.000001445 2 9 -0.000001128 -0.000001344 -0.000000245 3 9 0.000001212 0.000003280 0.000001093 4 8 0.000000460 0.000000914 0.000000337 5 7 -0.000002372 0.000000776 0.000000958 6 7 -0.000002234 0.000001567 0.000001570 7 7 -0.000003250 0.000002467 0.000002110 8 7 0.000000633 -0.000001056 -0.000000649 9 7 0.000001256 0.000001174 0.000000150 10 6 -0.000002724 0.000002382 0.000001740 11 6 -0.000002597 0.000001363 0.000001357 12 6 -0.000001521 -0.000000327 0.000000340 13 6 -0.000000035 -0.000000007 0.000000170 14 6 0.000000649 -0.000001168 -0.000000690 15 6 0.000002067 -0.000000925 -0.000001031 16 6 0.000000437 -0.000001675 -0.000000816 17 6 0.000000144 -0.000002935 -0.000001290 18 6 0.000000435 -0.000001641 -0.000000993 19 6 0.000001170 0.000000685 0.000000044 20 6 0.000000570 -0.000001070 -0.000000663 21 6 0.000000128 -0.000001654 -0.000000717 22 6 0.000000203 -0.000001041 -0.000000512 23 6 0.000000860 0.000000135 -0.000000203 24 6 0.000001380 0.000000727 -0.000000320 25 6 0.000001312 0.000000057 -0.000000353 26 6 0.000000054 0.000000461 0.000000261 27 6 0.000000664 0.000001671 0.000000543 28 6 0.000000686 0.000002168 0.000000600 29 6 0.000000163 0.000001402 0.000000615 30 6 -0.000000323 0.000000202 0.000000137 31 6 -0.000000359 -0.000000220 -0.000000115 32 1 -0.000003075 0.000003180 0.000002361 33 1 -0.000002757 0.000000947 0.000001276 34 1 0.000000546 0.000000667 0.000000009 35 1 0.000000152 -0.000001899 -0.000000882 36 1 -0.000000046 -0.000003684 -0.000001570 37 1 -0.000000413 -0.000002552 -0.000001007 38 1 -0.000000088 -0.000001531 -0.000000661 39 1 0.000001930 0.000001602 0.000000134 40 1 0.000001607 0.000000565 -0.000000221 41 1 0.000001009 0.000002278 0.000000712 42 1 0.000000278 0.000001763 0.000000726 43 1 -0.000000774 -0.000000410 0.000000079 44 1 -0.000001978 -0.000000972 0.000000206 45 1 -0.000001647 -0.000000626 0.000000185 46 1 0.000002502 -0.000000157 -0.000000848 47 1 0.000002551 -0.000001723 -0.000001540 48 1 0.000002205 -0.000000602 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000052 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 4.00D-11 DEPred=-1.94D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.30736688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495679D-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 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 0.00000 -0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24707 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 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D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07847 D13 0.07125 0.00000 0.00000 0.00001 0.00001 0.07126 D14 -1.57554 -0.00000 0.00000 0.00000 0.00000 -1.57554 D15 2.56947 -0.00000 0.00000 0.00000 0.00000 2.56947 D16 0.51649 0.00000 0.00000 0.00001 0.00001 0.51649 D17 1.48811 0.00000 0.00000 -0.00000 -0.00000 1.48811 D18 -0.65007 -0.00000 0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70305 0.00000 0.00000 0.00000 0.00000 -2.70305 D20 -0.00324 0.00000 0.00000 0.00001 0.00001 -0.00323 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00128 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00542 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00659 D27 -3.12775 -0.00000 0.00000 -0.00001 -0.00001 -3.12776 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D30 0.94356 0.00000 0.00000 -0.00000 -0.00000 0.94356 D31 3.07107 0.00000 0.00000 -0.00000 -0.00000 3.07107 D32 -1.09656 0.00000 0.00000 -0.00000 -0.00000 -1.09656 D33 3.06495 0.00000 0.00000 0.00000 0.00000 3.06495 D34 -1.09072 0.00000 0.00000 0.00000 0.00000 -1.09072 D35 1.02483 0.00000 0.00000 0.00000 0.00000 1.02483 D36 -1.11305 -0.00000 0.00000 -0.00000 -0.00000 -1.11305 D37 1.01446 -0.00000 0.00000 -0.00000 -0.00000 1.01446 D38 3.13001 -0.00000 0.00000 -0.00000 -0.00000 3.13001 D39 -1.00749 -0.00000 0.00000 0.00000 0.00000 -1.00749 D40 1.11561 0.00000 0.00000 0.00000 0.00000 1.11561 D41 -3.10291 -0.00000 0.00000 0.00000 0.00000 -3.10291 D42 -3.12398 -0.00000 0.00000 0.00000 0.00000 -3.12397 D43 -1.00088 0.00000 0.00000 0.00000 0.00000 -1.00088 D44 1.06378 -0.00000 0.00000 0.00000 0.00000 1.06379 D45 1.05500 -0.00000 0.00000 0.00000 0.00000 1.05500 D46 -3.10509 0.00000 0.00000 0.00000 0.00000 -3.10509 D47 -1.04042 -0.00000 0.00000 0.00000 0.00000 -1.04042 D48 -0.02231 -0.00000 0.00000 0.00000 0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 D51 -1.06238 0.00000 0.00000 -0.00000 -0.00000 -1.06238 D52 -2.12405 -0.00000 0.00000 0.00000 0.00000 -2.12405 D53 1.04993 -0.00000 0.00000 0.00000 0.00000 1.04993 D54 1.01262 -0.00000 0.00000 0.00000 0.00000 1.01262 D55 3.10676 -0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 -0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12024 0.00000 0.00000 0.00000 0.00000 -1.12023 D58 0.97389 0.00000 0.00000 0.00000 0.00000 0.97390 D59 3.06778 0.00000 0.00000 0.00000 0.00000 3.06779 D60 3.09432 -0.00000 0.00000 0.00000 0.00000 3.09432 D61 -1.09473 -0.00000 0.00000 0.00000 0.00000 -1.09473 D62 0.99915 -0.00000 0.00000 0.00000 0.00000 0.99916 D63 2.35143 -0.00000 0.00000 -0.00003 -0.00003 2.35140 D64 -0.81228 -0.00000 0.00000 -0.00003 -0.00003 -0.81231 D65 -1.79278 -0.00000 0.00000 -0.00004 -0.00004 -1.79282 D66 1.32670 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-0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000036 0.000004 NO Predicted change in Energy=-2.318605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.944580 6.662035 2 9 0 -2.015803 10.801293 2.890775 3 9 0 2.345731 9.537555 -0.061198 4 8 0 1.107302 8.410626 4.436696 5 7 0 1.135658 11.166833 5.059076 6 7 0 2.180011 10.896468 5.867482 7 7 0 2.709486 12.546071 4.417486 8 7 0 -0.482224 7.355800 6.490059 9 7 0 3.711468 4.228881 12.043209 10 6 0 3.096608 11.747717 5.447579 11 6 0 1.470267 12.146273 4.199440 12 6 0 -0.086471 10.391520 5.136535 13 6 0 -0.045272 9.172134 4.180293 14 6 0 -1.329642 8.305977 4.364295 15 6 0 -1.301541 7.077274 3.445360 16 6 0 -1.462146 7.859052 5.796982 17 6 0 -2.194862 7.254580 8.033989 18 6 0 -0.875719 7.013206 7.768937 19 6 0 2.937663 4.701866 11.323419 20 6 0 0.107755 6.425904 8.697055 21 6 0 -0.142627 6.375326 10.074511 22 6 0 0.779777 5.807965 10.939361 23 6 0 1.975780 5.288824 10.429599 24 6 0 2.242290 5.341825 9.057279 25 6 0 1.310340 5.908264 8.200328 26 6 0 0.058544 9.665424 2.742076 27 6 0 1.172713 9.356779 1.962736 28 6 0 1.261825 9.847908 0.669265 29 6 0 0.281016 10.645953 0.102855 30 6 0 -0.835392 10.960056 0.871438 31 6 0 -0.924254 10.467954 2.162706 32 1 0 4.075257 11.798956 5.903078 33 1 0 0.787107 12.529970 3.453949 34 1 0 0.980997 7.981518 5.302115 35 1 0 -2.195648 8.925367 4.117018 36 1 0 -2.751489 7.049368 8.936271 37 1 0 -1.056502 6.797080 10.478915 38 1 0 0.584920 5.771898 12.005119 39 1 0 3.171397 4.938539 8.670657 40 1 0 1.505986 5.947012 7.135031 41 1 0 1.964451 8.741293 2.369787 42 1 0 0.393639 11.009097 -0.911520 43 1 0 -1.635850 11.580355 0.485822 44 1 0 -0.933739 11.037855 4.901433 45 1 0 -0.172727 10.050785 6.169872 46 1 0 -0.412655 6.478411 3.654119 47 1 0 -2.188549 6.461739 3.609466 48 1 0 -1.281107 7.383875 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825002 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454583 3.842767 5.507815 2.825745 0.000000 6 N 5.983050 5.145357 6.084682 3.062232 1.348069 7 N 7.641357 5.263408 5.407596 4.435005 2.188806 8 N 2.555611 5.213265 7.461659 2.802775 4.380551 9 N 9.344182 12.639829 13.287736 9.062434 10.175858 10 C 7.256667 5.793938 5.982914 4.014399 2.081751 11 C 6.585867 3.959074 5.071971 3.760730 1.345452 12 C 4.073064 2.988926 5.801835 2.416363 1.449382 13 C 4.022418 2.863566 4.882691 1.405013 2.479047 14 C 2.842272 2.978032 5.883038 2.440264 3.839911 15 C 3.722917 3.832238 5.625969 2.926278 5.026780 16 C 1.734530 4.172452 7.185789 2.959167 4.270187 17 C 1.717148 6.250111 9.558296 5.018092 5.937019 18 C 2.539682 6.280594 8.835219 4.121769 5.351785 19 C 8.189205 11.526028 12.383205 8.033186 9.180687 20 C 3.984725 7.574062 9.560225 4.805088 6.063653 21 C 4.697106 8.643149 10.905238 6.122885 7.053165 22 C 6.072068 9.875643 11.720680 7.011830 7.963785 23 C 6.755771 10.156472 11.324549 6.812840 8.006205 24 C 6.293485 9.271619 10.038001 5.661759 7.151292 25 C 4.977499 7.949611 9.082764 4.524154 6.127848 26 C 5.240030 2.369647 3.620210 2.355026 2.963594 27 C 6.417394 3.621397 2.346265 2.649521 3.586780 28 C 7.575369 4.072701 1.343409 4.035244 4.585403 29 C 7.800306 3.615523 2.349150 4.945868 5.056269 30 C 6.866687 2.344419 3.607334 4.794238 4.632937 31 C 5.546928 1.353765 4.062536 3.678431 3.622241 32 H 8.060469 6.868066 6.608917 4.737068 3.123005 33 H 6.736611 3.340928 4.872383 4.247036 2.134494 34 H 4.172158 4.769329 5.748815 0.974185 3.198315 35 H 2.833389 2.248357 6.201321 3.358069 4.124226 36 H 2.453231 7.153054 10.636125 6.081896 6.862657 37 H 4.418208 8.633299 11.409617 6.617702 7.298970 38 H 6.771836 10.729857 12.762313 8.032235 8.812272 39 H 7.120625 9.730671 9.903431 5.851692 7.481937 40 H 4.918031 7.347159 8.085968 3.675508 5.629677 41 H 6.583254 4.511924 2.586329 2.261893 3.715160 42 H 8.832775 4.506222 2.588271 5.988721 6.018595 43 H 7.288769 2.556385 4.508353 5.760336 5.363479 44 H 4.097134 2.295554 6.134617 3.359190 2.079397 45 H 3.530537 3.835710 6.740347 2.707858 2.047267 46 H 4.207392 4.673338 5.547128 2.579952 5.133466 47 H 3.480945 4.402054 6.595006 3.917283 5.940507 48 H 4.618731 3.530179 4.882199 3.304298 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473413 6.435953 0.000000 9 N 9.216381 11.328340 7.629033 0.000000 10 C 1.319505 1.359532 5.760532 10.020642 0.000000 11 C 2.201843 1.320244 5.657543 11.368060 2.088465 12 C 2.434378 3.602290 3.347274 10.005229 3.473904 13 C 3.282045 4.362156 2.970693 10.018697 4.255708 14 C 4.613879 5.856260 2.477868 10.049937 5.710584 15 C 5.707375 6.851359 3.165289 10.352131 6.720539 16 C 4.743013 6.424459 1.301486 8.885931 6.002169 17 C 6.090700 8.070416 2.308050 7.753286 7.407932 18 C 5.294596 7.395845 1.381209 6.860332 6.601793 19 C 8.289414 10.453494 6.488479 1.157837 9.175771 20 C 5.682137 7.908234 2.466498 5.386131 6.914769 21 C 6.598065 8.843901 3.731615 4.830843 7.795109 22 C 7.319664 9.573960 4.876959 3.508105 8.414750 23 C 7.231895 9.452591 5.082731 2.596118 8.233716 24 C 6.405681 8.581790 4.250845 3.508976 7.402381 25 C 5.575005 7.767110 2.869437 4.832543 6.698327 26 C 3.972940 4.258241 4.435558 11.375893 4.570068 27 C 4.316519 4.308022 5.219137 11.591228 4.643500 28 C 5.381822 4.839935 6.567644 12.920558 5.459670 29 C 6.074526 5.303203 7.225235 13.982807 6.140645 30 C 5.835851 5.258903 6.684631 13.812716 6.084579 31 C 4.852366 4.754648 5.348540 12.571408 5.347478 32 H 2.099454 2.151859 6.391933 9.753952 1.080675 33 H 3.230116 2.150396 6.131982 12.297779 3.149647 34 H 3.202220 4.960382 1.985887 8.184138 4.322179 35 H 5.108400 6.104106 3.321248 10.944200 6.143617 36 H 6.966874 8.969694 3.350734 7.705714 8.273191 37 H 6.967447 9.163760 4.068530 5.637038 8.189717 38 H 8.153289 10.391120 5.836388 3.486783 9.220646 39 H 6.658645 8.727965 4.893577 3.488467 7.533838 40 H 5.153456 7.237476 2.520645 5.648570 6.247060 41 H 4.114014 4.384573 4.988231 10.816146 4.448951 42 H 7.011325 6.010302 8.300427 14.993476 6.949082 43 H 6.632553 5.939068 7.431593 14.704121 6.858805 44 H 3.263232 3.972658 4.035483 10.906193 4.128666 45 H 2.518332 4.195767 2.731529 9.136609 3.753643 46 H 5.580333 6.866367 2.969378 9.614864 6.580046 47 H 6.621916 7.852563 3.465358 10.532041 7.697604 48 H 6.029985 6.830431 4.170221 11.310432 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956698 2.519007 1.506616 2.483365 17 C 7.215650 4.762452 4.811312 3.914167 4.678139 18 C 6.677824 4.354935 4.269541 3.669999 4.344969 19 C 10.407859 8.932809 8.938984 8.923504 9.256200 20 C 7.403216 5.333023 5.288320 4.936962 5.476377 21 C 8.391765 6.365263 6.524831 6.143532 6.766200 22 C 9.277794 7.445277 7.594954 7.343106 7.880551 23 C 9.278741 7.635897 7.630110 7.537702 7.919532 24 C 8.396138 6.804027 6.609780 6.600681 6.860332 25 C 7.412519 5.606915 5.352683 5.237718 5.549616 26 C 3.204916 2.506328 1.524002 2.531156 3.007152 27 C 3.587850 3.567806 2.536758 3.624010 3.676446 28 C 4.217590 4.697863 3.806900 4.769329 4.685506 29 C 4.521868 5.053486 4.347886 5.121482 5.139290 30 C 4.218859 4.367513 3.843108 4.414574 4.681705 31 C 3.563534 3.090531 2.553903 3.112150 3.644758 32 H 3.131930 4.459646 5.181403 6.616773 7.566018 33 H 1.081521 2.857832 3.534897 4.811598 5.839044 34 H 4.335950 2.641025 1.931134 2.514723 3.078177 35 H 4.880570 2.763629 2.165413 1.093049 2.160093 36 H 8.138749 5.719291 5.869333 4.950119 5.679193 37 H 8.627296 6.511680 6.807063 6.303963 7.043398 38 H 10.116577 8.304765 8.554919 8.274618 8.861841 39 H 8.650841 7.269024 6.959428 7.081224 7.203131 40 H 6.859287 5.126749 4.640936 4.613294 4.772146 41 H 3.896888 3.818956 2.739077 3.875385 3.820016 42 H 5.345485 6.098432 5.430804 6.173392 6.108623 43 H 4.874340 5.044109 4.688132 5.085063 5.398922 44 H 2.738728 1.091277 2.188682 2.812190 4.235756 45 H 3.312568 1.091479 2.178692 2.764583 4.187955 46 H 5.997286 4.197187 2.769111 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239954 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539748 4.939036 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487137 3.722535 1.400321 26 C 3.861079 6.236534 5.759899 10.323066 6.779284 27 C 4.887444 7.253959 6.587897 10.602153 7.421268 28 C 6.137511 8.538923 7.937882 11.949945 8.802693 29 C 6.574839 8.974089 8.561758 12.972702 9.575965 30 C 5.854061 8.178071 7.946996 12.753226 9.093313 31 C 4.505958 6.812649 6.585398 11.492643 7.752479 32 H 6.796832 8.031596 7.134213 9.002383 7.239963 33 H 5.689149 7.595963 7.198528 11.306311 8.075352 34 H 2.495763 4.251783 3.235774 7.130271 3.835115 35 H 2.120692 4.258427 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735476 2.724587 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775722 4.026679 2.685354 4.598117 2.150420 41 H 4.926011 7.182854 6.340636 9.870746 6.988752 42 H 7.640073 10.040860 9.639956 13.998105 10.649511 43 H 6.487425 8.717778 8.630203 13.626596 9.850526 44 H 3.344549 5.071145 4.942038 9.817047 6.063130 45 H 2.570086 3.922082 3.504011 8.052609 4.427763 46 H 2.756712 4.791865 4.175184 8.555636 5.069988 47 H 2.695436 4.495002 4.396458 9.427634 5.581922 48 H 3.437629 5.711865 5.399779 10.230793 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039267 9.088215 9.051433 7.958897 6.743572 27 C 8.741858 9.660656 9.427670 8.221702 7.128728 28 C 10.123733 11.046645 10.796254 9.572088 8.499415 29 C 10.855950 11.877910 11.756390 10.590660 9.437917 30 C 10.305155 11.424355 11.464031 10.394452 9.156276 31 C 8.941879 10.082108 10.177186 9.156382 7.889048 32 H 8.037858 8.492132 8.202379 7.416420 6.900896 33 H 9.087128 10.060656 10.124566 9.229534 8.163877 34 H 5.159278 6.045111 5.876334 4.760262 3.578616 35 H 6.797745 8.069431 8.394876 7.546075 6.169950 36 H 2.925079 4.245385 5.260857 5.279032 4.282778 37 H 1.084706 2.135950 3.387034 3.875674 3.403512 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330687 9.134848 8.768138 7.507071 6.515299 42 H 11.935338 12.947751 12.800222 11.615181 10.482586 43 H 11.012039 12.183276 12.308775 11.288449 10.018296 44 H 7.008978 8.169728 8.489834 7.733238 6.498562 45 H 5.362472 6.454209 6.740744 6.028576 4.845897 46 H 6.426895 7.412566 7.281955 6.126556 4.895079 47 H 6.781598 7.935095 8.076608 7.110922 5.798671 48 H 7.826549 8.927472 8.917201 7.806494 6.524544 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469487 6.254182 7.026256 7.080652 33 H 3.040262 3.527259 3.895290 3.877562 3.430233 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021555 4.969124 5.020735 4.064977 36 H 7.287529 8.327887 9.606347 10.008034 9.165502 37 H 8.326428 9.167702 10.531449 11.147439 10.472959 38 H 10.061838 10.679248 12.065390 12.865173 12.364996 39 H 8.196424 8.277184 9.579699 10.692806 10.636768 40 H 5.934622 6.204049 7.555312 8.545882 8.357348 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471225 5.688214 6.113003 5.416577 46 H 3.348269 3.695832 4.802785 5.519154 5.292179 47 H 4.008165 4.731919 5.658268 5.991887 5.437158 48 H 2.668163 3.178414 3.940002 4.283137 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974555 4.164679 0.000000 34 H 4.434888 4.950600 4.913423 0.000000 35 H 2.795595 7.125431 4.725426 3.519428 0.000000 36 H 7.804274 8.852305 8.521415 5.292206 5.201301 37 H 9.091322 8.502470 9.252841 5.688019 6.804483 38 H 11.009253 9.259740 10.901143 7.068916 8.938572 39 H 9.471125 7.452635 9.514657 5.040302 8.089227 40 H 7.146258 6.508772 7.576444 2.788263 5.628596 41 H 3.371774 5.127275 4.112861 3.184805 4.515874 42 H 3.388295 7.785688 4.639525 6.936892 6.027646 43 H 2.134418 7.874719 3.947438 6.557148 4.532981 44 H 2.797410 5.164554 2.698691 3.628768 2.582697 45 H 4.098318 4.601375 3.800511 2.523083 3.094024 46 H 4.289814 7.314873 6.172590 2.630111 3.062831 47 H 4.443120 8.542939 6.760336 3.901385 2.515377 48 H 3.113497 7.776566 5.645936 3.730013 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305728 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293388 4.959748 4.301511 0.000000 40 H 4.752447 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869277 10.176445 7.457788 5.543081 42 H 11.070242 12.230535 13.939311 11.678430 9.571259 43 H 9.653216 11.094019 13.090615 11.585113 9.263782 44 H 5.957529 7.007678 8.972122 8.262012 6.071071 45 H 4.828196 5.471335 7.275507 6.600920 4.537683 46 H 5.804934 6.862501 8.439995 6.354705 4.010027 47 H 5.388605 6.970173 8.868766 7.527603 5.132655 48 H 6.710719 8.106132 9.919335 8.072242 5.681531 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503874 0.000000 45 H 4.552247 7.168350 6.065372 1.778309 0.000000 46 H 3.524312 6.482460 6.128959 4.755612 4.375893 47 H 4.896997 6.912703 6.021864 4.917780 4.847728 48 H 3.518094 5.185985 4.624882 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119138457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2389 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1361 734. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000095 -0.000003275 -0.000001438 2 9 -0.000000852 -0.000001459 -0.000000345 3 9 0.000001314 0.000003262 0.000000990 4 8 0.000000555 0.000001023 0.000000095 5 7 -0.000001674 0.000000858 0.000001221 6 7 -0.000002348 0.000001290 0.000000723 7 7 -0.000002793 0.000002194 0.000001608 8 7 0.000000517 -0.000000952 -0.000000382 9 7 0.000001164 0.000001279 0.000000103 10 6 -0.000003225 0.000002688 0.000002620 11 6 -0.000003073 0.000001324 0.000001655 12 6 -0.000001639 -0.000000198 0.000000402 13 6 -0.000000062 0.000000136 -0.000000235 14 6 0.000000529 -0.000001243 -0.000000799 15 6 0.000002128 -0.000000853 -0.000001028 16 6 0.000000634 -0.000001705 -0.000000935 17 6 0.000000229 -0.000002973 -0.000001423 18 6 0.000000492 -0.000001770 -0.000000798 19 6 0.000001373 0.000000533 0.000000205 20 6 0.000000662 -0.000001101 -0.000000661 21 6 0.000000090 -0.000001704 -0.000000979 22 6 0.000000199 -0.000001081 -0.000000570 23 6 0.000000859 0.000000169 -0.000000454 24 6 0.000001523 0.000000686 -0.000000014 25 6 0.000000984 0.000000308 -0.000000260 26 6 -0.000000021 0.000000511 0.000000202 27 6 0.000000600 0.000001729 0.000000507 28 6 0.000000672 0.000002043 0.000000962 29 6 0.000000275 0.000001386 0.000000443 30 6 -0.000000437 0.000000233 0.000000267 31 6 -0.000000555 -0.000000189 0.000000331 32 1 -0.000003023 0.000003216 0.000002286 33 1 -0.000002794 0.000000931 0.000001201 34 1 0.000000531 0.000000523 0.000000288 35 1 0.000000153 -0.000001782 -0.000000872 36 1 -0.000000048 -0.000003624 -0.000001664 37 1 -0.000000410 -0.000002659 -0.000001006 38 1 -0.000000099 -0.000001597 -0.000000597 39 1 0.000001937 0.000001675 0.000000153 40 1 0.000001663 0.000000596 -0.000000235 41 1 0.000001012 0.000002276 0.000000647 42 1 0.000000262 0.000001800 0.000000661 43 1 -0.000000757 -0.000000376 0.000000031 44 1 -0.000002046 -0.000000955 0.000000137 45 1 -0.000001563 -0.000000647 0.000000233 46 1 0.000002494 -0.000000189 -0.000000841 47 1 0.000002491 -0.000001751 -0.000001530 48 1 0.000002174 -0.000000584 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003624 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000101 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= -1.36D-12 DEPred=-2.32D-11 R= 5.88D-02 Trust test= 5.88D-02 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.04927771D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495697D-03 Quartic linear search produced a step of -0.42359. Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 0.00000 -0.00000 0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 -0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 0.00000 0.00000 -0.00000 0.00000 1.92759 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 -0.00000 0.00000 2.08656 A55 2.10308 0.00000 -0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 -0.00000 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2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 -0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 -0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 -0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12109 -0.00000 -0.00000 -0.00000 -0.00000 3.12109 D3 0.00723 0.00000 -0.00000 0.00000 0.00000 0.00723 D4 -3.11212 -0.00000 -0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 -0.00000 0.00000 -0.00000 1.22660 D6 -0.89399 -0.00000 -0.00000 0.00000 -0.00000 -0.89399 D7 -2.99175 -0.00000 -0.00000 0.00000 -0.00000 -2.99175 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.880828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.944572 6.662031 2 9 0 -2.015801 10.801300 2.890784 3 9 0 2.345720 9.537553 -0.061206 4 8 0 1.107301 8.410621 4.436690 5 7 0 1.135667 11.166825 5.059074 6 7 0 2.180021 10.896456 5.867478 7 7 0 2.709499 12.546059 4.417482 8 7 0 -0.482224 7.355801 6.490060 9 7 0 3.711471 4.228901 12.043220 10 6 0 3.096619 11.747704 5.447577 11 6 0 1.470278 12.146265 4.199439 12 6 0 -0.086464 10.391517 5.136535 13 6 0 -0.045271 9.172132 4.180291 14 6 0 -1.329643 8.305978 4.364294 15 6 0 -1.301547 7.077275 3.445358 16 6 0 -1.462146 7.859052 5.796981 17 6 0 -2.194866 7.254571 8.033985 18 6 0 -0.875721 7.013203 7.768936 19 6 0 2.937665 4.701881 11.323427 20 6 0 0.107753 6.425903 8.697055 21 6 0 -0.142639 6.375308 10.074509 22 6 0 0.779765 5.807951 10.939361 23 6 0 1.975780 5.288833 10.429605 24 6 0 2.242302 5.341853 9.057287 25 6 0 1.310350 5.908287 8.200335 26 6 0 0.058542 9.665425 2.742075 27 6 0 1.172708 9.356777 1.962730 28 6 0 1.261817 9.847909 0.669261 29 6 0 0.281010 10.645959 0.102855 30 6 0 -0.835395 10.960064 0.871443 31 6 0 -0.924255 10.467960 2.162710 32 1 0 4.075269 11.798940 5.903074 33 1 0 0.787118 12.529963 3.453948 34 1 0 0.980996 7.981512 5.302109 35 1 0 -2.195648 8.925370 4.117019 36 1 0 -2.751495 7.049358 8.936265 37 1 0 -1.056525 6.797042 10.478910 38 1 0 0.584899 5.771870 12.005117 39 1 0 3.171418 4.938585 8.670668 40 1 0 1.506005 5.947048 7.135039 41 1 0 1.964445 8.741287 2.369778 42 1 0 0.393630 11.009105 -0.911519 43 1 0 -1.635851 11.580367 0.485831 44 1 0 -0.933731 11.037855 4.901436 45 1 0 -0.172718 10.050780 6.169872 46 1 0 -0.412662 6.478409 3.654117 47 1 0 -2.188557 6.461744 3.609464 48 1 0 -1.281112 7.383878 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825002 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454592 3.842765 5.507815 2.825744 0.000000 6 N 5.983059 5.145355 6.084684 3.062231 1.348069 7 N 7.641365 5.263406 5.407596 4.435003 2.188806 8 N 2.555611 5.213263 7.461662 2.802777 4.380547 9 N 9.344184 12.639824 13.287746 9.062437 10.175846 10 C 7.256675 5.793937 5.982918 4.014400 2.081751 11 C 6.585874 3.959072 5.071969 3.760729 1.345452 12 C 4.073072 2.988923 5.801835 2.416362 1.449382 13 C 4.022421 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978033 5.883037 2.440264 3.839911 15 C 3.722912 3.832241 5.625968 2.926277 5.026779 16 C 1.734530 4.172451 7.185790 2.959168 4.270188 17 C 1.717148 6.250110 9.558297 5.018096 5.937026 18 C 2.539683 6.280592 8.835223 4.121773 5.351786 19 C 8.189206 11.526023 12.383214 8.033189 9.180676 20 C 3.984725 7.574059 9.560230 4.805092 6.063650 21 C 4.697105 8.643151 10.905249 6.122896 7.053176 22 C 6.072068 9.875643 11.720692 7.011840 7.963791 23 C 6.755772 10.156468 11.324557 6.812844 8.006196 24 C 6.293487 9.271611 10.038004 5.661756 7.151269 25 C 4.977501 7.949603 9.082765 4.524149 6.127826 26 C 5.240031 2.369646 3.620210 2.355026 2.963593 27 C 6.417394 3.621397 2.346265 2.649522 3.586780 28 C 7.575369 4.072701 1.343409 4.035244 4.585402 29 C 7.800305 3.615524 2.349150 4.945869 5.056268 30 C 6.866687 2.344419 3.607334 4.794238 4.632935 31 C 5.546928 1.353764 4.062536 3.678431 3.622239 32 H 8.060478 6.868064 6.608923 4.737069 3.123005 33 H 6.736617 3.340926 4.872378 4.247032 2.134494 34 H 4.172161 4.769328 5.748816 0.974185 3.198313 35 H 2.833388 2.248358 6.201319 3.358069 4.124227 36 H 2.453230 7.153053 10.636127 6.081900 6.862665 37 H 4.418207 8.633305 11.409633 6.617718 7.298995 38 H 6.771835 10.729860 12.762328 8.032247 8.812287 39 H 7.120627 9.730659 9.903430 5.851682 7.481902 40 H 4.918034 7.347148 8.085963 3.675492 5.629640 41 H 6.583255 4.511924 2.586328 2.261894 3.715161 42 H 8.832774 4.506222 2.588272 5.988721 6.018594 43 H 7.288768 2.556385 4.508353 5.760336 5.363477 44 H 4.097142 2.295552 6.134617 3.359190 2.079397 45 H 3.530547 3.835708 6.740347 2.707858 2.047267 46 H 4.207386 4.673341 5.547131 2.579952 5.133466 47 H 3.480937 4.402056 6.595004 3.917282 5.940507 48 H 4.618726 3.530184 4.882196 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473410 6.435950 0.000000 9 N 9.216367 11.328324 7.629034 0.000000 10 C 1.319504 1.359532 5.760530 10.020626 0.000000 11 C 2.201843 1.320245 5.657540 11.368047 2.088465 12 C 2.434378 3.602291 3.347271 10.005220 3.473904 13 C 3.282045 4.362155 2.970693 10.018697 4.255709 14 C 4.613879 5.856260 2.477869 10.049939 5.710585 15 C 5.707374 6.851358 3.165292 10.352140 6.720539 16 C 4.743013 6.424459 1.301486 8.885932 6.002170 17 C 6.090707 8.070423 2.308050 7.753287 7.407939 18 C 5.294597 7.395846 1.381209 6.860332 6.601795 19 C 8.289401 10.453481 6.488480 1.157837 9.175756 20 C 5.682134 7.908232 2.466498 5.386132 6.914766 21 C 6.598079 8.843914 3.731617 4.830843 7.795123 22 C 7.319672 9.573969 4.876960 3.508105 8.414759 23 C 7.231884 9.452581 5.082731 2.596118 8.233705 24 C 6.405652 8.581762 4.250845 3.508976 7.402351 25 C 5.574978 7.767085 2.869436 4.832544 6.698300 26 C 3.972940 4.258240 4.435559 11.375894 4.570070 27 C 4.316520 4.308022 5.219139 11.591233 4.643503 28 C 5.381822 4.839934 6.567646 12.920565 5.459673 29 C 6.074526 5.303201 7.225236 13.982811 6.140647 30 C 5.835850 5.258901 6.684631 13.812717 6.084579 31 C 4.852365 4.754646 5.348540 12.571407 5.347478 32 H 2.099454 2.151859 6.391931 9.753934 1.080675 33 H 3.230116 2.150396 6.131979 12.297767 3.149647 34 H 3.202218 4.960380 1.985889 8.184141 4.322178 35 H 5.108401 6.104107 3.321248 10.944201 6.143618 36 H 6.966884 8.969703 3.350733 7.705716 8.273200 37 H 6.967476 9.163789 4.068532 5.637038 8.189748 38 H 8.153307 10.391139 5.836390 3.486783 9.220666 39 H 6.658601 8.727922 4.893576 3.488469 7.533792 40 H 5.153412 7.237434 2.520643 5.648570 6.247015 41 H 4.114017 4.384574 4.988235 10.816155 4.448956 42 H 7.011325 6.010301 8.300428 14.993481 6.949084 43 H 6.632552 5.939066 7.431593 14.704120 6.858804 44 H 3.263232 3.972658 4.035480 10.906182 4.128665 45 H 2.518331 4.195767 2.731525 9.136597 3.753642 46 H 5.580333 6.866367 2.969382 9.614875 6.580048 47 H 6.621916 7.852562 3.465363 10.532054 7.697605 48 H 6.029983 6.830428 4.170224 11.310441 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826346 3.914167 2.550839 1.534583 0.000000 16 C 5.434285 2.956699 2.519008 1.506616 2.483365 17 C 7.215656 4.762457 4.811315 3.914166 4.678136 18 C 6.677825 4.354936 4.269543 3.670000 4.344970 19 C 10.407847 8.932801 8.938984 8.923506 9.256208 20 C 7.403213 5.333021 5.288322 4.936963 5.476380 21 C 8.391776 6.365271 6.524838 6.143535 6.766201 22 C 9.277801 7.445281 7.594960 7.343108 7.880554 23 C 9.278732 7.635890 7.630110 7.537704 7.919539 24 C 8.396114 6.804010 6.609774 6.600682 6.860342 25 C 7.412497 5.606898 5.352676 5.237718 5.549625 26 C 3.204914 2.506327 1.524002 2.531156 3.007153 27 C 3.587848 3.567806 2.536758 3.624010 3.676445 28 C 4.217589 4.697863 3.806900 4.769328 4.685505 29 C 4.521866 5.053485 4.347885 5.121482 5.139291 30 C 4.218857 4.367511 3.843107 4.414574 4.681708 31 C 3.563532 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459646 5.181404 6.616774 7.566019 33 H 1.081521 2.857832 3.534894 4.811597 5.839041 34 H 4.335948 2.641024 1.931133 2.514722 3.078177 35 H 4.880571 2.763631 2.165413 1.093049 2.160093 36 H 8.138756 5.719297 5.869336 4.950118 5.679189 37 H 8.627321 6.511699 6.807076 6.303967 7.043395 38 H 10.116592 8.304775 8.554928 8.274621 8.861842 39 H 8.650804 7.268999 6.959418 7.081224 7.203144 40 H 6.859250 5.126722 4.640923 4.613294 4.772160 41 H 3.896888 3.818957 2.739077 3.875384 3.820014 42 H 5.345483 6.098431 5.430804 6.173392 6.108624 43 H 4.874337 5.044107 4.688132 5.085063 5.398926 44 H 2.738728 1.091277 2.188682 2.812191 4.235758 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997285 4.197187 2.769112 2.164535 1.091942 47 H 6.785935 4.711035 3.502245 2.169954 1.092060 48 H 5.787802 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539748 4.939038 3.765013 2.455297 2.420998 25 C 4.155517 3.758550 2.487137 3.722536 1.400321 26 C 3.861079 6.236535 5.759901 10.323067 6.779285 27 C 4.887445 7.253961 6.587900 10.602159 7.421272 28 C 6.137511 8.538924 7.937885 11.949951 8.802697 29 C 6.574839 8.974090 8.561760 12.972706 9.575968 30 C 5.854061 8.178071 7.946997 12.753227 9.093313 31 C 4.505958 6.812649 6.585399 11.492642 7.752479 32 H 6.796833 8.031604 7.134215 9.002367 7.239961 33 H 5.689149 7.595968 7.198528 11.306300 8.075349 34 H 2.495764 4.251787 3.235778 7.130274 3.835118 35 H 2.120692 4.258426 4.328405 9.804135 5.703483 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817971 2.735473 2.724587 4.588732 2.160623 38 H 6.862046 5.069062 4.649683 2.673029 3.405687 39 H 6.185234 5.879299 4.636431 2.673537 3.405709 40 H 3.775722 4.026682 2.685355 4.598117 2.150420 41 H 4.926011 7.182857 6.340641 9.870754 6.988758 42 H 7.640073 10.040860 9.639958 13.998110 10.649514 43 H 6.487425 8.717777 8.630204 13.626596 9.850526 44 H 3.344550 5.071149 4.942039 9.817038 6.063127 45 H 2.570087 3.922089 3.504011 8.052598 4.427759 46 H 2.756712 4.791860 4.175185 8.555645 5.069992 47 H 2.695436 4.494998 4.396460 9.427645 5.581927 48 H 3.437628 5.711862 5.399780 10.230800 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039275 9.088221 9.051435 7.958893 6.743568 27 C 8.741868 9.660666 9.427675 8.221702 7.128726 28 C 10.123742 11.046655 10.796260 9.572088 8.499414 29 C 10.855958 11.877918 11.756394 10.590658 9.437915 30 C 10.305160 11.424359 11.464032 10.394448 9.156272 31 C 8.941884 10.082111 10.177186 9.156377 7.889042 32 H 8.037874 8.492142 8.202367 7.416388 6.900868 33 H 9.087138 10.060662 10.124558 9.229513 8.163857 34 H 5.159288 6.045120 5.876337 4.760258 3.578610 35 H 6.797746 8.069432 8.394877 7.546074 6.169950 36 H 2.925076 4.245384 5.260859 5.279036 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330699 9.134861 8.768146 7.507072 6.515299 42 H 11.935345 12.947758 12.800226 11.615180 10.482585 43 H 11.012043 12.183279 12.308774 11.288445 10.018292 44 H 7.008984 8.169730 8.489826 7.733221 6.498546 45 H 5.362480 6.454212 6.740735 6.028556 4.845877 46 H 6.426895 7.412569 7.281963 6.126568 4.895090 47 H 6.781597 7.935098 8.076618 7.110938 5.798686 48 H 7.826550 8.927475 8.917208 7.806503 6.524552 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469491 6.254186 7.026259 7.080652 33 H 3.040258 3.527254 3.895284 3.877556 3.430228 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021553 4.969122 5.020734 4.064976 36 H 7.287530 8.327889 9.606347 10.008034 9.165501 37 H 8.326440 9.167717 10.531463 11.147451 10.472968 38 H 10.061847 10.679261 12.065403 12.865183 12.365003 39 H 8.196416 8.277179 9.579695 10.692801 10.636760 40 H 5.934611 6.204040 7.555305 8.545875 8.357339 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031943 45 H 3.457134 4.471225 5.688214 6.113003 5.416576 46 H 3.348272 3.695834 4.802788 5.519158 5.292184 47 H 4.008165 4.731917 5.658267 5.991887 5.437158 48 H 2.668162 3.178411 3.940000 4.283138 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950600 4.913420 0.000000 35 H 2.795594 7.125433 4.725426 3.519428 0.000000 36 H 7.804274 8.852315 8.521421 5.292210 5.201300 37 H 9.091332 8.502503 9.252864 5.688034 6.804486 38 H 11.009259 9.259762 10.901157 7.068927 8.938574 39 H 9.471116 7.452583 9.514624 5.040292 8.089225 40 H 7.146248 6.508725 7.576411 2.788245 5.628595 41 H 3.371775 5.127281 4.112857 3.184807 4.515873 42 H 3.388295 7.785691 4.639519 6.936893 6.027645 43 H 2.134419 7.874718 3.947434 6.557147 4.532980 44 H 2.797408 5.164553 2.698691 3.628767 2.582699 45 H 4.098316 4.601374 3.800511 2.523082 3.094026 46 H 4.289818 7.314875 6.172589 2.630110 3.062831 47 H 4.443120 8.542940 6.760334 3.901386 2.515376 48 H 3.113499 7.776565 5.645933 3.730010 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305719 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293393 4.959748 4.301510 0.000000 40 H 4.752453 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869293 10.176461 7.457784 5.543073 42 H 11.070241 12.230547 13.939322 11.678425 9.571253 43 H 9.653214 11.094027 13.090620 11.585105 9.263775 44 H 5.957534 7.007694 8.972130 8.261988 6.071046 45 H 4.828204 5.471355 7.275517 6.600891 4.537651 46 H 5.804930 6.862499 8.439996 6.354721 4.010044 47 H 5.388599 6.970166 8.868765 7.527625 5.132678 48 H 6.710716 8.106131 9.919337 8.072254 5.681542 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962647 4.503872 0.000000 45 H 4.552248 7.168350 6.065371 1.778310 0.000000 46 H 3.524313 6.482464 6.128964 4.755614 4.375893 47 H 4.896995 6.912703 6.021866 4.917781 4.847729 48 H 3.518089 5.185985 4.624886 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119480973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000006 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2565 462. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3296 1948. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000083 -0.000003289 -0.000001509 2 9 -0.000001103 -0.000001370 -0.000000251 3 9 0.000001217 0.000003289 0.000001088 4 8 0.000000444 0.000000897 0.000000299 5 7 -0.000002308 0.000000823 0.000000903 6 7 -0.000002170 0.000001459 0.000001507 7 7 -0.000003328 0.000002333 0.000002049 8 7 0.000000567 -0.000000955 -0.000000695 9 7 0.000001240 0.000001172 0.000000146 10 6 -0.000002778 0.000002526 0.000001868 11 6 -0.000002532 0.000001473 0.000001364 12 6 -0.000001640 -0.000000342 0.000000362 13 6 0.000000016 -0.000000006 0.000000051 14 6 0.000000603 -0.000001204 -0.000000663 15 6 0.000002017 -0.000000935 -0.000001054 16 6 0.000000414 -0.000001662 -0.000000951 17 6 0.000000174 -0.000002873 -0.000001292 18 6 0.000000429 -0.000001754 -0.000000785 19 6 0.000001111 0.000000743 -0.000000022 20 6 0.000000627 -0.000001060 -0.000000705 21 6 0.000000143 -0.000001719 -0.000000746 22 6 0.000000305 -0.000001058 -0.000000552 23 6 0.000000866 0.000000121 -0.000000228 24 6 0.000001373 0.000000683 -0.000000156 25 6 0.000001264 0.000000145 -0.000000293 26 6 0.000000039 0.000000451 0.000000257 27 6 0.000000640 0.000001695 0.000000551 28 6 0.000000690 0.000002150 0.000000651 29 6 0.000000183 0.000001394 0.000000588 30 6 -0.000000334 0.000000200 0.000000157 31 6 -0.000000357 -0.000000225 -0.000000050 32 1 -0.000003091 0.000003184 0.000002346 33 1 -0.000002736 0.000000900 0.000001304 34 1 0.000000609 0.000000673 0.000000071 35 1 0.000000193 -0.000001825 -0.000000838 36 1 -0.000000049 -0.000003663 -0.000001573 37 1 -0.000000425 -0.000002549 -0.000000999 38 1 -0.000000081 -0.000001527 -0.000000669 39 1 0.000001911 0.000001598 0.000000133 40 1 0.000001614 0.000000547 -0.000000250 41 1 0.000001017 0.000002285 0.000000709 42 1 0.000000273 0.000001767 0.000000722 43 1 -0.000000774 -0.000000407 0.000000070 44 1 -0.000001980 -0.000000962 0.000000202 45 1 -0.000001608 -0.000000632 0.000000220 46 1 0.000002495 -0.000000157 -0.000000856 47 1 0.000002546 -0.000001728 -0.000001539 48 1 0.000002195 -0.000000605 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000058 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.23D-11 DEPred=-2.88D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.48341119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 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 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.517445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944592 6.662039 2 9 0 -2.015805 10.801286 2.890773 3 9 0 2.345737 9.537562 -0.061195 4 8 0 1.107306 8.410630 4.436698 5 7 0 1.135652 11.166839 5.059074 6 7 0 2.180008 10.896479 5.867477 7 7 0 2.709472 12.546086 4.417482 8 7 0 -0.482222 7.355796 6.490059 9 7 0 3.711460 4.228861 12.043207 10 6 0 3.096600 11.747733 5.447575 11 6 0 1.470255 12.146282 4.199438 12 6 0 -0.086473 10.391521 5.136535 13 6 0 -0.045270 9.172135 4.180294 14 6 0 -1.329638 8.305974 4.364294 15 6 0 -1.301531 7.077269 3.445362 16 6 0 -1.462142 7.859052 5.796982 17 6 0 -2.194858 7.254592 8.033993 18 6 0 -0.875716 7.013209 7.768939 19 6 0 2.937657 4.701850 11.323417 20 6 0 0.107756 6.425902 8.697055 21 6 0 -0.142618 6.375341 10.074514 22 6 0 0.779784 5.807974 10.939363 23 6 0 1.975776 5.288813 10.429599 24 6 0 2.242278 5.341798 9.057275 25 6 0 1.310330 5.908242 8.200326 26 6 0 0.058546 9.665425 2.742077 27 6 0 1.172717 9.356783 1.962738 28 6 0 1.261829 9.847911 0.669267 29 6 0 0.281018 10.645952 0.102855 30 6 0 -0.835392 10.960052 0.871437 31 6 0 -0.924255 10.467950 2.162705 32 1 0 4.075250 11.798976 5.903072 33 1 0 0.787092 12.529976 3.453948 34 1 0 0.981001 7.981520 5.302116 35 1 0 -2.195645 8.925361 4.117014 36 1 0 -2.751483 7.049386 8.936277 37 1 0 -1.056485 6.797111 10.478920 38 1 0 0.584933 5.771920 12.005123 39 1 0 3.171377 4.938496 8.670651 40 1 0 1.505970 5.946977 7.135027 41 1 0 1.964457 8.741300 2.369791 42 1 0 0.393640 11.009097 -0.911519 43 1 0 -1.635852 11.580348 0.485820 44 1 0 -0.933745 11.037852 4.901432 45 1 0 -0.172728 10.050787 6.169873 46 1 0 -0.412644 6.478408 3.654125 47 1 0 -2.188538 6.461733 3.609466 48 1 0 -1.281094 7.383868 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824994 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454573 3.842765 5.507813 2.825746 0.000000 6 N 5.983043 5.145356 6.084675 3.062232 1.348069 7 N 7.641345 5.263403 5.407593 4.435008 2.188806 8 N 2.555611 5.213265 7.461660 2.802778 4.380557 9 N 9.344182 12.639834 13.287741 9.062438 10.175876 10 C 7.256659 5.793935 5.982908 4.014401 2.081751 11 C 6.585854 3.959070 5.071970 3.760734 1.345452 12 C 4.073053 2.988925 5.801834 2.416363 1.449382 13 C 4.022414 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978032 5.883038 2.440264 3.839912 15 C 3.722924 3.832239 5.625970 2.926277 5.026780 16 C 1.734530 4.172450 7.185790 2.959168 4.270188 17 C 1.717148 6.250105 9.558296 5.018091 5.937013 18 C 2.539682 6.280592 8.835220 4.121770 5.351786 19 C 8.189205 11.526031 12.383209 8.033190 9.180703 20 C 3.984725 7.574062 9.560227 4.805090 6.063660 21 C 4.697106 8.643145 10.905235 6.122882 7.053161 22 C 6.072068 9.875640 11.720678 7.011828 7.963785 23 C 6.755770 10.156475 11.324552 6.812844 8.006219 24 C 6.293484 9.271625 10.038010 5.661769 7.151318 25 C 4.977498 7.949617 9.082773 4.524164 6.127873 26 C 5.240026 2.369647 3.620210 2.355026 2.963593 27 C 6.417392 3.621397 2.346265 2.649522 3.586778 28 C 7.575367 4.072701 1.343409 4.035244 4.585400 29 C 7.800302 3.615523 2.349150 4.945868 5.056266 30 C 6.866682 2.344419 3.607334 4.794238 4.632934 31 C 5.546922 1.353765 4.062536 3.678430 3.622239 32 H 8.060462 6.868062 6.608909 4.737070 3.123005 33 H 6.736596 3.340924 4.872386 4.247040 2.134494 34 H 4.172158 4.769329 5.748815 0.974185 3.198319 35 H 2.833388 2.248356 6.201320 3.358069 4.124226 36 H 2.453231 7.153048 10.636125 6.081895 6.862648 37 H 4.418210 8.633289 11.409610 6.617694 7.298953 38 H 6.771837 10.729853 12.762308 8.032230 8.812267 39 H 7.120624 9.730681 9.903445 5.851706 7.481974 40 H 4.918029 7.347170 8.085983 3.675527 5.629714 41 H 6.583253 4.511924 2.586329 2.261893 3.715159 42 H 8.832772 4.506222 2.588271 5.988721 6.018592 43 H 7.288763 2.556385 4.508353 5.760335 5.363476 44 H 4.097119 2.295555 6.134618 3.359190 2.079397 45 H 3.530526 3.835711 6.740346 2.707858 2.047267 46 H 4.207398 4.673340 5.547134 2.579952 5.133467 47 H 3.480957 4.402053 6.595007 3.917283 5.940508 48 H 4.618738 3.530182 4.882199 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216405 11.328367 7.629033 0.000000 10 C 1.319505 1.359532 5.760542 10.020672 0.000000 11 C 2.201843 1.320244 5.657549 11.368081 2.088465 12 C 2.434378 3.602290 3.347278 10.005239 3.473904 13 C 3.282044 4.362156 2.970695 10.018702 4.255708 14 C 4.613880 5.856260 2.477867 10.049936 5.710585 15 C 5.707375 6.851359 3.165285 10.352123 6.720539 16 C 4.743015 6.424459 1.301486 8.885931 6.002171 17 C 6.090696 8.070410 2.308050 7.753285 7.407928 18 C 5.294601 7.395848 1.381209 6.860332 6.601799 19 C 8.289435 10.453519 6.488479 1.157837 9.175797 20 C 5.682148 7.908245 2.466498 5.386131 6.914781 21 C 6.598063 8.843898 3.731614 4.830843 7.795108 22 C 7.319667 9.573963 4.876958 3.508105 8.414755 23 C 7.231914 9.452612 5.082731 2.596118 8.233739 24 C 6.405714 8.581825 4.250846 3.508976 7.402419 25 C 5.575036 7.767141 2.869438 4.832544 6.698362 26 C 3.972937 4.258239 4.435559 11.375897 4.570066 27 C 4.316514 4.308020 5.219139 11.591232 4.643496 28 C 5.381816 4.839931 6.567646 12.920563 5.459664 29 C 6.074521 5.303198 7.225236 13.982811 6.140639 30 C 5.835846 5.258897 6.684632 13.812720 6.084574 31 C 4.852363 4.754644 5.348541 12.571413 5.347475 32 H 2.099454 2.151859 6.391944 9.753987 1.080675 33 H 3.230116 2.150396 6.131987 12.297797 3.149647 34 H 3.202224 4.960388 1.985890 8.184142 4.322184 35 H 5.108402 6.104106 3.321248 10.944201 6.143617 36 H 6.966869 8.969685 3.350734 7.705713 8.273185 37 H 6.967432 9.163743 4.068528 5.637039 8.189701 38 H 8.153285 10.391116 5.836387 3.486783 9.220643 39 H 6.658690 8.728014 4.893579 3.488467 7.533891 40 H 5.153501 7.237521 2.520647 5.648570 6.247108 41 H 4.114009 4.384573 4.988233 10.816151 4.448948 42 H 7.011319 6.010297 8.300428 14.993481 6.949076 43 H 6.632549 5.939062 7.431594 14.704126 6.858799 44 H 3.263232 3.972657 4.035485 10.906202 4.128666 45 H 2.518333 4.195767 2.731535 9.136619 3.753644 46 H 5.580334 6.866370 2.969372 9.614853 6.580048 47 H 6.621917 7.852563 3.465354 10.532032 7.697605 48 H 6.029982 6.830429 4.170217 11.310423 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434284 2.956697 2.519007 1.506616 2.483365 17 C 7.215642 4.762444 4.811309 3.914167 4.678142 18 C 6.677826 4.354934 4.269540 3.669999 4.344967 19 C 10.407878 8.932818 8.938988 8.923503 9.256192 20 C 7.403223 5.333026 5.288322 4.936962 5.476373 21 C 8.391760 6.365257 6.524827 6.143531 6.766199 22 C 9.277795 7.445275 7.594952 7.343105 7.880548 23 C 9.278757 7.635904 7.630113 7.537701 7.919526 24 C 8.396166 6.804043 6.609789 6.600681 6.860322 25 C 7.412545 5.606931 5.352692 5.237718 5.549607 26 C 3.204915 2.506327 1.524002 2.531156 3.007153 27 C 3.587850 3.567805 2.536758 3.624011 3.676447 28 C 4.217589 4.697862 3.806900 4.769329 4.685507 29 C 4.521866 5.053486 4.347886 5.121482 5.139291 30 C 4.218856 4.367513 3.843107 4.414574 4.681707 31 C 3.563531 3.090531 2.553902 3.112149 3.644759 32 H 3.131930 4.459646 5.181403 6.616775 7.566018 33 H 1.081521 2.857832 3.534898 4.811597 5.839044 34 H 4.335955 2.641027 1.931134 2.514723 3.078175 35 H 4.880569 2.763631 2.165413 1.093049 2.160093 36 H 8.138738 5.719282 5.869329 4.950119 5.679198 37 H 8.627279 6.511665 6.807054 6.303961 7.043399 38 H 10.116571 8.304758 8.554915 8.274616 8.861839 39 H 8.650881 7.269048 6.959441 7.081225 7.203118 40 H 6.859325 5.126774 4.640952 4.613295 4.772133 41 H 3.896890 3.818955 2.739077 3.875386 3.820018 42 H 5.345482 6.098432 5.430804 6.173392 6.108624 43 H 4.874335 5.044109 4.688132 5.085062 5.398924 44 H 2.738727 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236531 5.759899 10.323069 6.779285 27 C 4.887445 7.253958 6.587897 10.602157 7.421269 28 C 6.137511 8.538922 7.937882 11.949949 8.802694 29 C 6.574839 8.974087 8.561758 12.972706 9.575966 30 C 5.854060 8.178068 7.946995 12.753230 9.093313 31 C 4.505957 6.812645 6.585397 11.492647 7.752480 32 H 6.796835 8.031594 7.134220 9.002414 7.239978 33 H 5.689147 7.595954 7.198527 11.306327 8.075357 34 H 2.495764 4.251783 3.235775 7.130274 3.835117 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817968 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879295 4.636430 2.673536 3.405709 40 H 3.775723 4.026676 2.685353 4.598117 2.150420 41 H 4.926012 7.182854 6.340638 9.870750 6.988755 42 H 7.640072 10.040858 9.639955 13.998109 10.649512 43 H 6.487424 8.717774 8.630202 13.626600 9.850526 44 H 3.344545 5.071134 4.942035 9.817055 6.063131 45 H 2.570086 3.922074 3.504010 8.052617 4.427767 46 H 2.756712 4.791867 4.175181 8.555625 5.069982 47 H 2.695437 4.495009 4.396458 9.427625 5.581919 48 H 3.437629 5.711868 5.399778 10.230784 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039264 9.088212 9.051436 7.958905 6.743580 27 C 8.741854 9.660654 9.427673 8.221711 7.128736 28 C 10.123729 11.046643 10.796258 9.572096 8.499424 29 C 10.855947 11.877908 11.756393 10.590668 9.437925 30 C 10.305151 11.424352 11.464034 10.394459 9.156283 31 C 8.941875 10.082105 10.177189 9.156390 7.889055 32 H 8.037858 8.492139 8.202406 7.416464 6.900935 33 H 9.087122 10.060656 10.124580 9.229558 8.163899 34 H 5.159275 6.045109 5.876337 4.760271 3.578626 35 H 6.797744 8.069431 8.394877 7.546076 6.169952 36 H 2.925081 4.245386 5.260856 5.279029 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134846 8.768141 7.507080 6.515309 42 H 11.935334 12.947748 12.800225 11.615189 10.482594 43 H 11.012035 12.183273 12.308778 11.288457 10.018302 44 H 7.008970 8.169725 8.489840 7.733252 6.498575 45 H 5.362466 6.454206 6.740752 6.028593 4.845914 46 H 6.426891 7.412560 7.281945 6.126543 4.895066 47 H 6.781600 7.935095 8.076600 7.110909 5.798658 48 H 7.826547 8.927468 8.917194 7.806484 6.524535 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469482 6.254175 7.026249 7.080646 33 H 3.040263 3.527262 3.895292 3.877562 3.430231 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064976 36 H 7.287526 8.327885 9.606345 10.008031 9.165498 37 H 8.326419 9.167694 10.531441 11.147431 10.472950 38 H 10.061833 10.679243 12.065385 12.865168 12.364991 39 H 8.196436 8.277198 9.579712 10.692819 10.636780 40 H 5.934635 6.204064 7.555326 8.545895 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987368 4.914034 4.965438 4.031946 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348272 3.695836 4.802790 5.519159 5.292183 47 H 4.008165 4.731920 5.658269 5.991887 5.437157 48 H 2.668163 3.178414 3.940002 4.283138 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974553 4.164678 0.000000 34 H 4.434888 4.950605 4.913428 0.000000 35 H 2.795593 7.125432 4.725424 3.519429 0.000000 36 H 7.804269 8.852300 8.521403 5.292205 5.201301 37 H 9.091313 8.502455 9.252824 5.688011 6.804482 38 H 11.009248 9.259738 10.901136 7.068911 8.938571 39 H 9.471137 7.452695 9.514693 5.040315 8.089229 40 H 7.146270 6.508825 7.576477 2.788283 5.628598 41 H 3.371774 5.127270 4.112864 3.184805 4.515874 42 H 3.388295 7.785680 4.639525 6.936892 6.027645 43 H 2.134418 7.874712 3.947434 6.557148 4.532979 44 H 2.797411 5.164554 2.698689 3.628769 2.582697 45 H 4.098318 4.601376 3.800510 2.523085 3.094028 46 H 4.289817 7.314875 6.172594 2.630107 3.062831 47 H 4.443119 8.542940 6.760335 3.901384 2.515376 48 H 3.113498 7.776563 5.645936 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869269 10.176440 7.457803 5.543097 42 H 11.070239 12.230527 13.939306 11.678442 9.571272 43 H 9.653210 11.094010 13.090610 11.585125 9.263793 44 H 5.957517 7.007661 8.972115 8.262032 6.071092 45 H 4.828186 5.471318 7.275500 6.600943 4.537709 46 H 5.804938 6.862501 8.439991 6.354689 4.010009 47 H 5.388614 6.970181 8.868768 7.527586 5.132636 48 H 6.710724 8.106133 9.919333 8.072230 5.681519 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552245 7.168350 6.065373 1.778309 0.000000 46 H 3.524317 6.482465 6.128963 4.755612 4.375892 47 H 4.896998 6.912703 6.021864 4.917779 4.847730 48 H 3.518093 5.185986 4.624885 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117876504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000081 -0.000003293 -0.000001424 2 9 -0.000000904 -0.000001422 -0.000000322 3 9 0.000001286 0.000003255 0.000001015 4 8 0.000000546 0.000001035 0.000000110 5 7 -0.000001832 0.000000766 0.000001124 6 7 -0.000002280 0.000001358 0.000000970 7 7 -0.000002850 0.000002173 0.000001664 8 7 0.000000539 -0.000000973 -0.000000521 9 7 0.000001258 0.000001235 0.000000181 10 6 -0.000003165 0.000002676 0.000002437 11 6 -0.000002927 0.000001454 0.000001622 12 6 -0.000001703 -0.000000248 0.000000385 13 6 -0.000000035 0.000000035 -0.000000126 14 6 0.000000530 -0.000001268 -0.000000755 15 6 0.000002107 -0.000000856 -0.000001045 16 6 0.000000693 -0.000001637 -0.000000852 17 6 0.000000195 -0.000002962 -0.000001432 18 6 0.000000429 -0.000001727 -0.000000806 19 6 0.000000900 0.000000801 -0.000000219 20 6 0.000000632 -0.000001082 -0.000000730 21 6 0.000000105 -0.000001756 -0.000000749 22 6 0.000000437 -0.000001210 -0.000000645 23 6 0.000001033 0.000000073 -0.000000289 24 6 0.000001497 0.000000692 0.000000257 25 6 0.000001187 0.000000227 -0.000000284 26 6 -0.000000001 0.000000487 0.000000260 27 6 0.000000634 0.000001713 0.000000488 28 6 0.000000669 0.000002087 0.000000867 29 6 0.000000264 0.000001379 0.000000504 30 6 -0.000000415 0.000000239 0.000000218 31 6 -0.000000535 -0.000000163 0.000000213 32 1 -0.000003039 0.000003194 0.000002299 33 1 -0.000002807 0.000000922 0.000001209 34 1 0.000000484 0.000000557 0.000000251 35 1 0.000000173 -0.000001786 -0.000000865 36 1 -0.000000074 -0.000003625 -0.000001641 37 1 -0.000000451 -0.000002654 -0.000001013 38 1 -0.000000144 -0.000001576 -0.000000676 39 1 0.000001884 0.000001717 0.000000122 40 1 0.000001661 0.000000613 -0.000000256 41 1 0.000001005 0.000002266 0.000000653 42 1 0.000000259 0.000001792 0.000000674 43 1 -0.000000752 -0.000000383 0.000000040 44 1 -0.000002026 -0.000000952 0.000000164 45 1 -0.000001562 -0.000000657 0.000000198 46 1 0.000002499 -0.000000183 -0.000000837 47 1 0.000002509 -0.000001746 -0.000001531 48 1 0.000002170 -0.000000586 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001389 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 0.000000101 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= -2.73D-12 DEPred=-1.52D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.59388700D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495701D-03 Quartic linear search produced a step of -0.37913. Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 -0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 -0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 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-0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 -0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.413053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944581 6.662035 2 9 0 -2.015801 10.801293 2.890780 3 9 0 2.345729 9.537559 -0.061200 4 8 0 1.107306 8.410626 4.436696 5 7 0 1.135660 11.166836 5.059070 6 7 0 2.180020 10.896473 5.867467 7 7 0 2.709477 12.546083 4.417472 8 7 0 -0.482222 7.355798 6.490061 9 7 0 3.711460 4.228875 12.043217 10 6 0 3.096609 11.747729 5.447563 11 6 0 1.470258 12.146281 4.199435 12 6 0 -0.086466 10.391519 5.136536 13 6 0 -0.045268 9.172134 4.180294 14 6 0 -1.329638 8.305976 4.364296 15 6 0 -1.301535 7.077272 3.445361 16 6 0 -1.462142 7.859052 5.796983 17 6 0 -2.194863 7.254578 8.033988 18 6 0 -0.875719 7.013204 7.768938 19 6 0 2.937657 4.701860 11.323425 20 6 0 0.107753 6.425899 8.697057 21 6 0 -0.142628 6.375327 10.074514 22 6 0 0.779775 5.807965 10.939364 23 6 0 1.975775 5.288818 10.429604 24 6 0 2.242285 5.341814 9.057283 25 6 0 1.310336 5.908254 8.200331 26 6 0 0.058546 9.665425 2.742077 27 6 0 1.172714 9.356781 1.962735 28 6 0 1.261824 9.847911 0.669265 29 6 0 0.281014 10.645956 0.102857 30 6 0 -0.835392 10.960058 0.871442 31 6 0 -0.924253 10.467956 2.162709 32 1 0 4.075261 11.798970 5.903055 33 1 0 0.787092 12.529976 3.453949 34 1 0 0.981001 7.981516 5.302113 35 1 0 -2.195644 8.925365 4.117017 36 1 0 -2.751491 7.049366 8.936269 37 1 0 -1.056501 6.797086 10.478917 38 1 0 0.584918 5.771902 12.005123 39 1 0 3.171390 4.938525 8.670661 40 1 0 1.505982 5.946998 7.135034 41 1 0 1.964453 8.741295 2.369785 42 1 0 0.393635 11.009101 -0.911518 43 1 0 -1.635851 11.580358 0.485827 44 1 0 -0.933738 11.037851 4.901439 45 1 0 -0.172716 10.050784 6.169874 46 1 0 -0.412649 6.478409 3.654123 47 1 0 -2.188544 6.461738 3.609466 48 1 0 -1.281100 7.383873 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824997 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454585 3.842760 5.507810 2.825747 0.000000 6 N 5.983059 5.145351 6.084669 3.062231 1.348069 7 N 7.641358 5.263396 5.407590 4.435011 2.188806 8 N 2.555611 5.213264 7.461662 2.802779 4.380557 9 N 9.344183 12.639830 13.287748 9.062440 10.175871 10 C 7.256674 5.793929 5.982903 4.014403 2.081751 11 C 6.585864 3.959063 5.071971 3.760737 1.345452 12 C 4.073064 2.988924 5.801835 2.416362 1.449382 13 C 4.022418 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978032 5.883037 2.440264 3.839912 15 C 3.722917 3.832241 5.625969 2.926276 5.026779 16 C 1.734530 4.172450 7.185790 2.959169 4.270190 17 C 1.717148 6.250107 9.558297 5.018095 5.937026 18 C 2.539682 6.280592 8.835223 4.121774 5.351793 19 C 8.189205 11.526028 12.383216 8.033192 9.180700 20 C 3.984725 7.574061 9.560231 4.805093 6.063664 21 C 4.697106 8.643146 10.905242 6.122889 7.053173 22 C 6.072068 9.875640 11.720686 7.011834 7.963794 23 C 6.755771 10.156472 11.324558 6.812846 8.006218 24 C 6.293485 9.271621 10.038013 5.661767 7.151308 25 C 4.977499 7.949613 9.082774 4.524162 6.127864 26 C 5.240029 2.369646 3.620210 2.355026 2.963590 27 C 6.417393 3.621397 2.346265 2.649522 3.586776 28 C 7.575368 4.072701 1.343409 4.035244 4.585397 29 C 7.800303 3.615524 2.349150 4.945869 5.056262 30 C 6.866683 2.344419 3.607334 4.794238 4.632929 31 C 5.546924 1.353764 4.062536 3.678431 3.622234 32 H 8.060479 6.868056 6.608903 4.737071 3.123005 33 H 6.736603 3.340915 4.872390 4.247042 2.134494 34 H 4.172160 4.769328 5.748815 0.974185 3.198320 35 H 2.833388 2.248357 6.201319 3.358069 4.124226 36 H 2.453231 7.153050 10.636127 6.081899 6.862665 37 H 4.418209 8.633293 11.409619 6.617704 7.298974 38 H 6.771837 10.729853 12.762318 8.032238 8.812280 39 H 7.120625 9.730675 9.903445 5.851701 7.481955 40 H 4.918031 7.347165 8.085980 3.675519 5.629696 41 H 6.583255 4.511924 2.586328 2.261894 3.715158 42 H 8.832772 4.506222 2.588272 5.988721 6.018588 43 H 7.288764 2.556385 4.508353 5.760336 5.363471 44 H 4.097127 2.295554 6.134620 3.359190 2.079397 45 H 3.530542 3.835712 6.740345 2.707855 2.047267 46 H 4.207392 4.673341 5.547132 2.579951 5.133467 47 H 3.480946 4.402055 6.595005 3.917282 5.940507 48 H 4.618731 3.530184 4.882196 3.304294 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435963 0.000000 9 N 9.216401 11.328367 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020671 0.000000 11 C 2.201843 1.320244 5.657550 11.368078 2.088464 12 C 2.434378 3.602291 3.347276 10.005232 3.473904 13 C 3.282043 4.362156 2.970695 10.018701 4.255708 14 C 4.613881 5.856260 2.477868 10.049938 5.710586 15 C 5.707374 6.851359 3.165288 10.352131 6.720540 16 C 4.743020 6.424462 1.301486 8.885932 6.002176 17 C 6.090715 8.070425 2.308050 7.753286 7.407947 18 C 5.294612 7.395857 1.381209 6.860332 6.601810 19 C 8.289434 10.453520 6.488479 1.157837 9.175799 20 C 5.682156 7.908252 2.466498 5.386131 6.914791 21 C 6.598082 8.843915 3.731615 4.830843 7.795128 22 C 7.319682 9.573978 4.876958 3.508104 8.414773 23 C 7.231915 9.452615 5.082731 2.596118 8.233743 24 C 6.405703 8.581818 4.250847 3.508976 7.402411 25 C 5.575028 7.767135 2.869438 4.832544 6.698356 26 C 3.972932 4.258236 4.435560 11.375898 4.570062 27 C 4.316509 4.308018 5.219140 11.591236 4.643493 28 C 5.381809 4.839927 6.567647 12.920567 5.459659 29 C 6.074514 5.303190 7.225237 13.982814 6.140632 30 C 5.835840 5.258889 6.684632 13.812721 6.084566 31 C 4.852357 4.754637 5.348541 12.571412 5.347468 32 H 2.099454 2.151859 6.391949 9.753988 1.080675 33 H 3.230116 2.150396 6.131985 12.297793 3.149647 34 H 3.202225 4.960392 1.985891 8.184143 4.322188 35 H 5.108403 6.104104 3.321249 10.944201 6.143617 36 H 6.966891 8.969704 3.350733 7.705714 8.273207 37 H 6.967461 9.163769 4.068529 5.637038 8.189732 38 H 8.153306 10.391137 5.836388 3.486782 9.220667 39 H 6.658668 8.727996 4.893579 3.488468 7.533871 40 H 5.153480 7.237504 2.520647 5.648570 6.247090 41 H 4.114006 4.384575 4.988236 10.816157 4.448948 42 H 7.011312 6.010289 8.300429 14.993484 6.949068 43 H 6.632542 5.939052 7.431594 14.704125 6.858791 44 H 3.263233 3.972657 4.035480 10.906192 4.128665 45 H 2.518333 4.195767 2.731531 9.136608 3.753643 46 H 5.580333 6.866370 2.969376 9.614862 6.580049 47 H 6.621917 7.852562 3.465358 10.532040 7.697606 48 H 6.029980 6.830427 4.170220 11.310431 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755474 2.547807 1.560029 0.000000 15 C 5.826347 3.914167 2.550839 1.534583 0.000000 16 C 5.434286 2.956698 2.519008 1.506616 2.483364 17 C 7.215654 4.762454 4.811314 3.914166 4.678137 18 C 6.677832 4.354937 4.269543 3.669999 4.344967 19 C 10.407876 8.932812 8.938988 8.923505 9.256199 20 C 7.403228 5.333026 5.288323 4.936963 5.476375 21 C 8.391773 6.365263 6.524832 6.143532 6.766199 22 C 9.277805 7.445278 7.594956 7.343106 7.880550 23 C 9.278758 7.635900 7.630114 7.537703 7.919531 24 C 8.396158 6.804032 6.609786 6.600683 6.860331 25 C 7.412538 5.606921 5.352689 5.237719 5.549614 26 C 3.204913 2.506327 1.524002 2.531156 3.007153 27 C 3.587850 3.567805 2.536758 3.624010 3.676446 28 C 4.217588 4.697862 3.806900 4.769328 4.685506 29 C 4.521861 5.053485 4.347885 5.121481 5.139291 30 C 4.218849 4.367512 3.843107 4.414574 4.681707 31 C 3.563525 3.090530 2.553902 3.112149 3.644760 32 H 3.131930 4.459646 5.181403 6.616776 7.566018 33 H 1.081521 2.857831 3.534898 4.811595 5.839042 34 H 4.335958 2.641026 1.931134 2.514722 3.078174 35 H 4.880567 2.763631 2.165414 1.093049 2.160093 36 H 8.138753 5.719293 5.869334 4.950119 5.679191 37 H 8.627299 6.511678 6.807062 6.303963 7.043397 38 H 10.116585 8.304764 8.554920 8.274618 8.861840 39 H 8.650865 7.269032 6.959435 7.081227 7.203129 40 H 6.859309 5.126759 4.640945 4.613297 4.772144 41 H 3.896893 3.818956 2.739077 3.875385 3.820016 42 H 5.345478 6.098431 5.430804 6.173392 6.108624 43 H 4.874327 5.044108 4.688132 5.085062 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764587 4.187957 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785935 4.711035 3.502245 2.169954 1.092060 48 H 5.787802 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487137 3.722536 1.400321 26 C 3.861078 6.236534 5.759901 10.323070 6.779287 27 C 4.887445 7.253961 6.587900 10.602161 7.421273 28 C 6.137511 8.538923 7.937885 11.949953 8.802697 29 C 6.574839 8.974089 8.561760 12.972709 9.575968 30 C 5.854060 8.178070 7.946996 12.753231 9.093315 31 C 4.505957 6.812647 6.585398 11.492646 7.752480 32 H 6.796841 8.031615 7.134234 9.002418 7.239990 33 H 5.689147 7.595962 7.198531 11.306325 8.075359 34 H 2.495765 4.251787 3.235778 7.130276 3.835120 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817968 2.735478 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026678 2.685354 4.598117 2.150420 41 H 4.926012 7.182857 6.340641 9.870756 6.988759 42 H 7.640072 10.040859 9.639957 13.998113 10.649515 43 H 6.487424 8.717775 8.630203 13.626600 9.850527 44 H 3.344544 5.071140 4.942035 9.817046 6.063128 45 H 2.570089 3.922087 3.504014 8.052608 4.427765 46 H 2.756712 4.791862 4.175182 8.555634 5.069986 47 H 2.695436 4.495001 4.396457 9.427633 5.581921 48 H 3.437628 5.711863 5.399778 10.230791 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039268 9.088217 9.051438 7.958904 6.743579 27 C 8.741861 9.660661 9.427677 8.221712 7.128736 28 C 10.123736 11.046650 10.796262 9.572098 8.499424 29 C 10.855952 11.877913 11.756396 10.590668 9.437925 30 C 10.305155 11.424355 11.464035 10.394458 9.156282 31 C 8.941879 10.082108 10.177189 9.156388 7.889053 32 H 8.037883 8.492161 8.202413 7.416456 6.900930 33 H 9.087131 10.060662 10.124579 9.229551 8.163892 34 H 5.159282 6.045115 5.876339 4.760269 3.578624 35 H 6.797744 8.069431 8.394877 7.546077 6.169952 36 H 2.925081 4.245386 5.260858 5.279031 4.282777 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330692 9.134855 8.768147 7.507082 6.515310 42 H 11.935339 12.947754 12.800228 11.615190 10.482594 43 H 11.012037 12.183276 12.308778 11.288455 10.018301 44 H 7.008972 8.169724 8.489833 7.733240 6.498564 45 H 5.362471 6.454207 6.740744 6.028578 4.845901 46 H 6.426893 7.412564 7.281953 6.126554 4.895076 47 H 6.781598 7.935095 8.076606 7.110919 5.798668 48 H 7.826548 8.927471 8.917200 7.806492 6.524542 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469478 6.254168 7.026240 7.080637 33 H 3.040261 3.527264 3.895293 3.877559 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021553 4.969122 5.020733 4.064975 36 H 7.287529 8.327888 9.606347 10.008033 9.165500 37 H 8.326427 9.167703 10.531450 11.147438 10.472956 38 H 10.061839 10.679251 12.065394 12.865174 12.364995 39 H 8.196432 8.277196 9.579711 10.692817 10.636776 40 H 5.934631 6.204060 7.555323 8.545892 8.357356 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914036 4.965440 4.031948 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348272 3.695835 4.802789 5.519158 5.292184 47 H 4.008165 4.731918 5.658267 5.991887 5.437158 48 H 2.668163 3.178412 3.940001 4.283138 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384116 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950609 4.913430 0.000000 35 H 2.795593 7.125433 4.725420 3.519428 0.000000 36 H 7.804272 8.852326 8.521413 5.292210 5.201300 37 H 9.091319 8.502491 9.252839 5.688021 6.804483 38 H 11.009252 9.259767 10.901147 7.068919 8.938572 39 H 9.471132 7.452674 9.514678 5.040310 8.089229 40 H 7.146266 6.508806 7.576463 2.788273 5.628599 41 H 3.371775 5.127269 4.112869 3.184806 4.515873 42 H 3.388295 7.785670 4.639522 6.936893 6.027644 43 H 2.134419 7.874703 3.947426 6.557148 4.532979 44 H 2.797412 5.164553 2.698688 3.628767 2.582697 45 H 4.098318 4.601375 3.800509 2.523081 3.094031 46 H 4.289817 7.314876 6.172593 2.630107 3.062831 47 H 4.443120 8.542941 6.760333 3.901383 2.515376 48 H 3.113499 7.776561 5.645934 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869280 10.176451 7.457801 5.543094 42 H 11.070240 12.230534 13.939313 11.678441 9.571269 43 H 9.653212 11.094015 13.090613 11.585121 9.263790 44 H 5.957524 7.007669 8.972116 8.262016 6.071077 45 H 4.828202 5.471332 7.275505 6.600923 4.537689 46 H 5.804932 6.862500 8.439994 6.354702 4.010023 47 H 5.388603 6.970174 8.868766 7.527600 5.132650 48 H 6.710718 8.106131 9.919334 8.072240 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962651 4.503876 0.000000 45 H 4.552244 7.168350 6.065373 1.778310 0.000000 46 H 3.524314 6.482464 6.128964 4.755612 4.375893 47 H 4.896996 6.912703 6.021865 4.917778 4.847732 48 H 3.518090 5.185985 4.624886 4.443374 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116285601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000000 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2066 701. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000053 -0.000003363 -0.000001513 2 9 -0.000001049 -0.000001394 -0.000000285 3 9 0.000001252 0.000003287 0.000001065 4 8 0.000000492 0.000000917 0.000000293 5 7 -0.000002246 0.000000838 0.000000888 6 7 -0.000002177 0.000001481 0.000001487 7 7 -0.000003277 0.000002266 0.000001982 8 7 0.000000617 -0.000001022 -0.000000720 9 7 0.000001238 0.000001185 0.000000139 10 6 -0.000002821 0.000002551 0.000001958 11 6 -0.000002580 0.000001486 0.000001428 12 6 -0.000001641 -0.000000356 0.000000340 13 6 -0.000000026 -0.000000001 -0.000000023 14 6 0.000000580 -0.000001254 -0.000000655 15 6 0.000002011 -0.000000914 -0.000001047 16 6 0.000000436 -0.000001575 -0.000000918 17 6 0.000000200 -0.000002786 -0.000001291 18 6 0.000000410 -0.000001814 -0.000000756 19 6 0.000001168 0.000000691 0.000000047 20 6 0.000000630 -0.000001052 -0.000000703 21 6 0.000000076 -0.000001750 -0.000000791 22 6 0.000000258 -0.000001027 -0.000000534 23 6 0.000000891 0.000000115 -0.000000253 24 6 0.000001397 0.000000675 -0.000000181 25 6 0.000001251 0.000000237 -0.000000307 26 6 0.000000012 0.000000474 0.000000217 27 6 0.000000612 0.000001683 0.000000555 28 6 0.000000678 0.000002132 0.000000709 29 6 0.000000198 0.000001401 0.000000564 30 6 -0.000000362 0.000000196 0.000000190 31 6 -0.000000386 -0.000000204 0.000000039 32 1 -0.000003083 0.000003183 0.000002342 33 1 -0.000002746 0.000000906 0.000001292 34 1 0.000000584 0.000000654 0.000000086 35 1 0.000000221 -0.000001808 -0.000000841 36 1 -0.000000044 -0.000003634 -0.000001574 37 1 -0.000000423 -0.000002568 -0.000001004 38 1 -0.000000094 -0.000001528 -0.000000644 39 1 0.000001919 0.000001598 0.000000118 40 1 0.000001617 0.000000543 -0.000000248 41 1 0.000001016 0.000002279 0.000000696 42 1 0.000000271 0.000001773 0.000000707 43 1 -0.000000772 -0.000000404 0.000000059 44 1 -0.000001974 -0.000000932 0.000000187 45 1 -0.000001624 -0.000000672 0.000000225 46 1 0.000002501 -0.000000168 -0.000000848 47 1 0.000002543 -0.000001729 -0.000001541 48 1 0.000002191 -0.000000597 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000054 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= 5.91D-11 DEPred=-2.41D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.44845058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12109 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22660 -0.00000 0.00000 0.00000 0.00000 1.22661 D6 -0.89399 0.00000 0.00000 0.00000 0.00000 -0.89398 D7 -2.99175 -0.00000 0.00000 0.00000 0.00000 -2.99175 D8 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D11 -3.14133 0.00000 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-0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.193087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944599 6.662040 2 9 0 -2.015807 10.801283 2.890772 3 9 0 2.345738 9.537565 -0.061195 4 8 0 1.107306 8.410631 4.436698 5 7 0 1.135650 11.166840 5.059074 6 7 0 2.180005 10.896480 5.867480 7 7 0 2.709471 12.546087 4.417485 8 7 0 -0.482222 7.355794 6.490058 9 7 0 3.711459 4.228856 12.043206 10 6 0 3.096596 11.747736 5.447580 11 6 0 1.470254 12.146283 4.199439 12 6 0 -0.086475 10.391521 5.136533 13 6 0 -0.045270 9.172135 4.180293 14 6 0 -1.329637 8.305972 4.364293 15 6 0 -1.301528 7.077266 3.445362 16 6 0 -1.462141 7.859052 5.796982 17 6 0 -2.194855 7.254600 8.033995 18 6 0 -0.875715 7.013211 7.768939 19 6 0 2.937656 4.701846 11.323416 20 6 0 0.107756 6.425902 8.697055 21 6 0 -0.142615 6.375345 10.074514 22 6 0 0.779786 5.807977 10.939363 23 6 0 1.975776 5.288810 10.429598 24 6 0 2.242276 5.341791 9.057274 25 6 0 1.310328 5.908237 8.200325 26 6 0 0.058546 9.665424 2.742076 27 6 0 1.172718 9.356784 1.962737 28 6 0 1.261829 9.847913 0.669267 29 6 0 0.281017 10.645953 0.102855 30 6 0 -0.835393 10.960051 0.871436 31 6 0 -0.924255 10.467949 2.162704 32 1 0 4.075245 11.798980 5.903079 33 1 0 0.787092 12.529976 3.453948 34 1 0 0.981001 7.981520 5.302115 35 1 0 -2.195645 8.925357 4.117012 36 1 0 -2.751480 7.049398 8.936280 37 1 0 -1.056480 6.797119 10.478921 38 1 0 0.584937 5.771926 12.005123 39 1 0 3.171372 4.938485 8.670649 40 1 0 1.505966 5.946969 7.135026 41 1 0 1.964458 8.741302 2.369790 42 1 0 0.393639 11.009098 -0.911520 43 1 0 -1.635853 11.580346 0.485819 44 1 0 -0.933746 11.037852 4.901430 45 1 0 -0.172731 10.050787 6.169871 46 1 0 -0.412641 6.478406 3.654127 47 1 0 -2.188535 6.461730 3.609465 48 1 0 -1.281089 7.383865 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454566 3.842765 5.507813 2.825746 0.000000 6 N 5.983035 5.145356 6.084678 3.062232 1.348069 7 N 7.641339 5.263405 5.407594 4.435008 2.188806 8 N 2.555611 5.213265 7.461661 2.802778 4.380558 9 N 9.344182 12.639834 13.287742 9.062440 10.175878 10 C 7.256651 5.793937 5.982912 4.014402 2.081751 11 C 6.585848 3.959072 5.071970 3.760733 1.345452 12 C 4.073047 2.988924 5.801834 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405014 2.479048 14 C 2.842273 2.978031 5.883039 2.440264 3.839912 15 C 3.722927 3.832240 5.625972 2.926276 5.026780 16 C 1.734530 4.172448 7.185790 2.959168 4.270186 17 C 1.717148 6.250101 9.558296 5.018090 5.937006 18 C 2.539682 6.280590 8.835220 4.121770 5.351784 19 C 8.189205 11.526032 12.383211 8.033191 9.180705 20 C 3.984725 7.574061 9.560227 4.805090 6.063659 21 C 4.697106 8.643143 10.905234 6.122881 7.053157 22 C 6.072069 9.875639 11.720678 7.011827 7.963783 23 C 6.755771 10.156475 11.324554 6.812845 8.006220 24 C 6.293484 9.271627 10.038013 5.661772 7.151322 25 C 4.977498 7.949618 9.082775 4.524167 6.127877 26 C 5.240024 2.369646 3.620210 2.355026 2.963593 27 C 6.417391 3.621397 2.346265 2.649522 3.586779 28 C 7.575366 4.072701 1.343409 4.035244 4.585401 29 C 7.800300 3.615524 2.349150 4.945869 5.056267 30 C 6.866679 2.344419 3.607334 4.794238 4.632935 31 C 5.546919 1.353765 4.062536 3.678430 3.622240 32 H 8.060454 6.868064 6.608915 4.737071 3.123005 33 H 6.736591 3.340926 4.872384 4.247038 2.134494 34 H 4.172156 4.769329 5.748815 0.974185 3.198319 35 H 2.833387 2.248356 6.201319 3.358069 4.124227 36 H 2.453231 7.153043 10.636125 6.081893 6.862640 37 H 4.418210 8.633286 11.409608 6.617692 7.298947 38 H 6.771838 10.729851 12.762307 8.032228 8.812262 39 H 7.120623 9.730684 9.903449 5.851710 7.481981 40 H 4.918029 7.347172 8.085987 3.675531 5.629721 41 H 6.583253 4.511924 2.586329 2.261893 3.715159 42 H 8.832770 4.506222 2.588271 5.988721 6.018593 43 H 7.288760 2.556385 4.508353 5.760335 5.363477 44 H 4.097114 2.295553 6.134616 3.359190 2.079397 45 H 3.530518 3.835709 6.740346 2.707858 2.047267 46 H 4.207401 4.673341 5.547137 2.579952 5.133468 47 H 3.480963 4.402053 6.595008 3.917282 5.940507 48 H 4.618741 3.530184 4.882199 3.304293 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216406 11.328368 7.629033 0.000000 10 C 1.319505 1.359532 5.760542 10.020673 0.000000 11 C 2.201843 1.320244 5.657550 11.368083 2.088465 12 C 2.434378 3.602291 3.347280 10.005242 3.473904 13 C 3.282045 4.362156 2.970696 10.018703 4.255709 14 C 4.613880 5.856261 2.477867 10.049936 5.710585 15 C 5.707375 6.851360 3.165283 10.352121 6.720540 16 C 4.743013 6.424458 1.301486 8.885931 6.002169 17 C 6.090688 8.070402 2.308050 7.753285 7.407920 18 C 5.294596 7.395845 1.381209 6.860332 6.601795 19 C 8.289437 10.453519 6.488479 1.157837 9.175798 20 C 5.682145 7.908242 2.466498 5.386131 6.914779 21 C 6.598058 8.843892 3.731614 4.830843 7.795101 22 C 7.319663 9.573959 4.876958 3.508105 8.414750 23 C 7.231915 9.452612 5.082731 2.596118 8.233739 24 C 6.405719 8.581829 4.250846 3.508976 7.402424 25 C 5.575040 7.767144 2.869438 4.832544 6.698366 26 C 3.972939 4.258241 4.435560 11.375898 4.570068 27 C 4.316516 4.308022 5.219139 11.591234 4.643500 28 C 5.381818 4.839933 6.567646 12.920564 5.459668 29 C 6.074523 5.303200 7.225236 13.982813 6.140643 30 C 5.835848 5.258900 6.684632 13.812722 6.084577 31 C 4.852364 4.754646 5.348541 12.571414 5.347477 32 H 2.099454 2.151859 6.391944 9.753987 1.080675 33 H 3.230116 2.150396 6.131988 12.297799 3.149647 34 H 3.202224 4.960388 1.985891 8.184143 4.322185 35 H 5.108402 6.104107 3.321249 10.944201 6.143618 36 H 6.966858 8.969675 3.350734 7.705713 8.273173 37 H 6.967422 9.163734 4.068528 5.637039 8.189691 38 H 8.153279 10.391109 5.836387 3.486783 9.220635 39 H 6.658699 8.728022 4.893579 3.488467 7.533900 40 H 5.153510 7.237528 2.520647 5.648570 6.247117 41 H 4.114012 4.384574 4.988234 10.816152 4.448952 42 H 7.011321 6.010300 8.300428 14.993482 6.949080 43 H 6.632550 5.939065 7.431594 14.704127 6.858803 44 H 3.263232 3.972657 4.035488 10.906205 4.128665 45 H 2.518333 4.195767 2.731536 9.136622 3.753643 46 H 5.580334 6.866371 2.969369 9.614848 6.580049 47 H 6.621917 7.852563 3.465353 10.532029 7.697606 48 H 6.029982 6.830430 4.170215 11.310420 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826348 3.914166 2.550839 1.534582 0.000000 16 C 5.434283 2.956696 2.519007 1.506616 2.483365 17 C 7.215636 4.762439 4.811307 3.914167 4.678145 18 C 6.677824 4.354933 4.269540 3.669999 4.344967 19 C 10.407879 8.932821 8.938990 8.923503 9.256190 20 C 7.403222 5.333027 5.288322 4.936961 5.476371 21 C 8.391756 6.365256 6.524826 6.143531 6.766198 22 C 9.277792 7.445274 7.594952 7.343104 7.880547 23 C 9.278758 7.635906 7.630114 7.537701 7.919523 24 C 8.396171 6.804047 6.609791 6.600682 6.860319 25 C 7.412549 5.606935 5.352694 5.237718 5.549604 26 C 3.204916 2.506327 1.524002 2.531156 3.007154 27 C 3.587850 3.567805 2.536758 3.624011 3.676448 28 C 4.217590 4.697862 3.806900 4.769329 4.685508 29 C 4.521867 5.053485 4.347885 5.121482 5.139292 30 C 4.218858 4.367512 3.843107 4.414574 4.681708 31 C 3.563533 3.090530 2.553902 3.112149 3.644760 32 H 3.131930 4.459646 5.181404 6.616775 7.566019 33 H 1.081521 2.857832 3.534897 4.811598 5.839045 34 H 4.335955 2.641028 1.931134 2.514722 3.078173 35 H 4.880570 2.763631 2.165413 1.093049 2.160093 36 H 8.138730 5.719275 5.869327 4.950119 5.679201 37 H 8.627272 6.511661 6.807052 6.303961 7.043400 38 H 10.116566 8.304756 8.554914 8.274616 8.861839 39 H 8.650888 7.269054 6.959445 7.081225 7.203114 40 H 6.859332 5.126781 4.640956 4.613296 4.772129 41 H 3.896890 3.818955 2.739077 3.875386 3.820018 42 H 5.345483 6.098431 5.430804 6.173392 6.108626 43 H 4.874337 5.044108 4.688131 5.085062 5.398925 44 H 2.738727 1.091277 2.188682 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997290 4.197187 2.769113 2.164535 1.091942 47 H 6.785937 4.711035 3.502245 2.169954 1.092060 48 H 5.787805 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236530 5.759899 10.323071 6.779285 27 C 4.887445 7.253958 6.587897 10.602158 7.421270 28 C 6.137511 8.538921 7.937883 11.949950 8.802695 29 C 6.574839 8.974086 8.561758 12.972707 9.575966 30 C 5.854059 8.178066 7.946994 12.753231 9.093313 31 C 4.505956 6.812643 6.585396 11.492648 7.752479 32 H 6.796833 8.031584 7.134215 9.002415 7.239975 33 H 5.689146 7.595949 7.198526 11.306329 8.075357 34 H 2.495764 4.251781 3.235775 7.130275 3.835117 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817968 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879295 4.636430 2.673536 3.405709 40 H 3.775723 4.026676 2.685353 4.598117 2.150419 41 H 4.926012 7.182854 6.340638 9.870752 6.988756 42 H 7.640072 10.040856 9.639955 13.998111 10.649513 43 H 6.487423 8.717771 8.630201 13.626601 9.850526 44 H 3.344545 5.071130 4.942035 9.817058 6.063133 45 H 2.570084 3.922067 3.504009 8.052621 4.427767 46 H 2.756711 4.791869 4.175180 8.555621 5.069979 47 H 2.695438 4.495014 4.396459 9.427623 5.581918 48 H 3.437629 5.711870 5.399778 10.230781 6.521895 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039263 9.088212 9.051437 7.958907 6.743582 27 C 8.741854 9.660654 9.427674 8.221714 7.128739 28 C 10.123728 11.046643 10.796259 9.572099 8.499426 29 C 10.855946 11.877908 11.756394 10.590670 9.437927 30 C 10.305150 11.424352 11.464035 10.394462 9.156285 31 C 8.941874 10.082105 10.177190 9.156392 7.889056 32 H 8.037850 8.492133 8.202405 7.416469 6.900939 33 H 9.087119 10.060654 10.124581 9.229562 8.163902 34 H 5.159274 6.045109 5.876338 4.760273 3.578629 35 H 6.797744 8.069431 8.394877 7.546077 6.169952 36 H 2.925081 4.245386 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134846 8.768143 7.507083 6.515312 42 H 11.935333 12.947748 12.800226 11.615191 10.482596 43 H 11.012033 12.183273 12.308778 11.288459 10.018304 44 H 7.008970 8.169725 8.489843 7.733257 6.498579 45 H 5.362464 6.454206 6.740755 6.028598 4.845919 46 H 6.426889 7.412558 7.281941 6.126538 4.895062 47 H 6.781601 7.935095 8.076598 7.110905 5.798655 48 H 7.826547 8.927467 8.917191 7.806480 6.524532 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469486 6.254180 7.026254 7.080650 33 H 3.040263 3.527260 3.895290 3.877561 3.430231 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020733 4.064975 36 H 7.287524 8.327884 9.606344 10.008029 9.165495 37 H 8.326417 9.167693 10.531439 11.147429 10.472948 38 H 10.061832 10.679242 12.065384 12.865166 12.364990 39 H 8.196440 8.277201 9.579716 10.692822 10.636783 40 H 5.934639 6.204068 7.555330 8.545898 8.357362 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471225 5.688213 6.113003 5.416576 46 H 3.348274 3.695838 4.802793 5.519162 5.292186 47 H 4.008166 4.731920 5.658269 5.991888 5.437158 48 H 2.668163 3.178413 3.940003 4.283140 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974554 4.164678 0.000000 34 H 4.434888 4.950606 4.913427 0.000000 35 H 2.795593 7.125433 4.725425 3.519428 0.000000 36 H 7.804266 8.852288 8.521396 5.292204 5.201300 37 H 9.091311 8.502443 9.252818 5.688009 6.804482 38 H 11.009247 9.259728 10.901133 7.068910 8.938572 39 H 9.471140 7.452705 9.514699 5.040318 8.089230 40 H 7.146273 6.508834 7.576482 2.788287 5.628599 41 H 3.371774 5.127275 4.112862 3.184806 4.515874 42 H 3.388295 7.785685 4.639524 6.936893 6.027644 43 H 2.134419 7.874716 3.947436 6.557148 4.532979 44 H 2.797409 5.164553 2.698689 3.628770 2.582698 45 H 4.098317 4.601375 3.800510 2.523086 3.094027 46 H 4.289819 7.314876 6.172595 2.630105 3.062831 47 H 4.443119 8.542941 6.760336 3.901382 2.515375 48 H 3.113500 7.776564 5.645937 3.730006 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869268 10.176439 7.457807 5.543102 42 H 11.070237 12.230525 13.939305 11.678446 9.571275 43 H 9.653207 11.094008 13.090608 11.585128 9.263796 44 H 5.957511 7.007659 8.972114 8.262039 6.071098 45 H 4.828178 5.471314 7.275498 6.600950 4.537716 46 H 5.804940 6.862500 8.439989 6.354683 4.010004 47 H 5.388619 6.970183 8.868769 7.527581 5.132630 48 H 6.710727 8.106133 9.919332 8.072225 5.681515 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552246 7.168349 6.065371 1.778310 0.000000 46 H 3.524319 6.482468 6.128966 4.755613 4.375892 47 H 4.896999 6.912704 6.021864 4.917779 4.847729 48 H 3.518091 5.185988 4.624887 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118541843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000003199 -0.000001388 2 9 -0.000000973 -0.000001400 -0.000000322 3 9 0.000001248 0.000003258 0.000001047 4 8 0.000000550 0.000001067 0.000000094 5 7 -0.000001976 0.000000825 0.000001127 6 7 -0.000002298 0.000001402 0.000001101 7 7 -0.000003043 0.000002444 0.000001902 8 7 0.000000562 -0.000000970 -0.000000421 9 7 0.000001214 0.000001234 0.000000142 10 6 -0.000003008 0.000002461 0.000002161 11 6 -0.000002813 0.000001258 0.000001443 12 6 -0.000001635 -0.000000172 0.000000414 13 6 0.000000009 -0.000000067 -0.000000028 14 6 0.000000581 -0.000001238 -0.000000780 15 6 0.000002037 -0.000000886 -0.000001060 16 6 0.000000623 -0.000001725 -0.000000835 17 6 0.000000221 -0.000003057 -0.000001428 18 6 0.000000467 -0.000001653 -0.000000881 19 6 0.000001249 0.000000619 0.000000095 20 6 0.000000601 -0.000001068 -0.000000702 21 6 0.000000115 -0.000001714 -0.000000823 22 6 0.000000144 -0.000001056 -0.000000552 23 6 0.000000900 0.000000134 -0.000000368 24 6 0.000001476 0.000000729 -0.000000140 25 6 0.000001159 0.000000207 -0.000000289 26 6 0.000000050 0.000000510 0.000000267 27 6 0.000000645 0.000001696 0.000000518 28 6 0.000000691 0.000002114 0.000000752 29 6 0.000000233 0.000001381 0.000000551 30 6 -0.000000394 0.000000228 0.000000216 31 6 -0.000000504 -0.000000153 0.000000064 32 1 -0.000003035 0.000003190 0.000002320 33 1 -0.000002784 0.000000930 0.000001244 34 1 0.000000487 0.000000571 0.000000230 35 1 0.000000164 -0.000001789 -0.000000855 36 1 -0.000000085 -0.000003653 -0.000001647 37 1 -0.000000409 -0.000002643 -0.000000995 38 1 -0.000000109 -0.000001569 -0.000000625 39 1 0.000001934 0.000001656 0.000000138 40 1 0.000001665 0.000000580 -0.000000218 41 1 0.000001003 0.000002266 0.000000675 42 1 0.000000266 0.000001784 0.000000685 43 1 -0.000000757 -0.000000391 0.000000052 44 1 -0.000002016 -0.000000983 0.000000209 45 1 -0.000001580 -0.000000645 0.000000194 46 1 0.000002517 -0.000000174 -0.000000832 47 1 0.000002528 -0.000001743 -0.000001534 48 1 0.000002176 -0.000000595 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001384 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 0.000000069 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -7.50D-11 DEPred=-6.19D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.06350191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -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 0.000257 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.750554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.944539 6.662020 2 9 0 -2.015794 10.801307 2.890794 3 9 0 2.345716 9.537557 -0.061209 4 8 0 1.107298 8.410604 4.436682 5 7 0 1.135681 11.166812 5.059069 6 7 0 2.180042 10.896439 5.867462 7 7 0 2.709503 12.546055 4.417476 8 7 0 -0.482225 7.355804 6.490062 9 7 0 3.711475 4.228934 12.043237 10 6 0 3.096633 11.747695 5.447562 11 6 0 1.470282 12.146260 4.199439 12 6 0 -0.086452 10.391506 5.136539 13 6 0 -0.045269 9.172125 4.180290 14 6 0 -1.329647 8.305980 4.364295 15 6 0 -1.301568 7.077283 3.445350 16 6 0 -1.462149 7.859045 5.796980 17 6 0 -2.194875 7.254541 8.033975 18 6 0 -0.875725 7.013193 7.768934 19 6 0 2.937669 4.701907 11.323440 20 6 0 0.107752 6.425903 8.697056 21 6 0 -0.142649 6.375298 10.074508 22 6 0 0.779758 5.807951 10.939364 23 6 0 1.975783 5.288850 10.429613 24 6 0 2.242311 5.341877 9.057297 25 6 0 1.310358 5.908303 8.200341 26 6 0 0.058543 9.665423 2.742076 27 6 0 1.172706 9.356775 1.962728 28 6 0 1.261816 9.847913 0.669261 29 6 0 0.281010 10.645969 0.102861 30 6 0 -0.835391 10.960076 0.871452 31 6 0 -0.924252 10.467966 2.162717 32 1 0 4.075287 11.798930 5.903052 33 1 0 0.787115 12.529961 3.453956 34 1 0 0.980998 7.981502 5.302104 35 1 0 -2.195647 8.925382 4.117028 36 1 0 -2.751507 7.049315 8.936249 37 1 0 -1.056542 6.797020 10.478905 38 1 0 0.584886 5.771864 12.005119 39 1 0 3.171434 4.938622 8.670683 40 1 0 1.506019 5.947070 7.135047 41 1 0 1.964442 8.741280 2.369771 42 1 0 0.393630 11.009120 -0.911511 43 1 0 -1.635846 11.580384 0.485844 44 1 0 -0.933718 11.037847 4.901448 45 1 0 -0.172697 10.050767 6.169876 46 1 0 -0.412687 6.478408 3.654098 47 1 0 -2.188582 6.461758 3.609457 48 1 0 -1.281139 7.383893 2.397163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825012 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662388 4.225984 4.799450 0.000000 5 N 5.454620 3.842760 5.507804 2.825749 0.000000 6 N 5.983094 5.145351 6.084665 3.062236 1.348069 7 N 7.641392 5.263396 5.407589 4.435019 2.188806 8 N 2.555611 5.213257 7.461665 2.802776 4.380541 9 N 9.344184 12.639815 13.287753 9.062438 10.175828 10 C 7.256709 5.793930 5.982905 4.014413 2.081750 11 C 6.585898 3.959063 5.071966 3.760741 1.345452 12 C 4.073096 2.988924 5.801832 2.416363 1.449383 13 C 4.022431 2.863565 4.882691 1.405014 2.479047 14 C 2.842270 2.978030 5.883040 2.440264 3.839911 15 C 3.722894 3.832233 5.625974 2.926281 5.026780 16 C 1.734531 4.172450 7.185792 2.959170 4.270193 17 C 1.717148 6.250114 9.558302 5.018102 5.937048 18 C 2.539683 6.280591 8.835227 4.121777 5.351792 19 C 8.189207 11.526014 12.383220 8.033189 9.180659 20 C 3.984726 7.574054 9.560235 4.805093 6.063647 21 C 4.697105 8.643146 10.905256 6.122902 7.053181 22 C 6.072068 9.875636 11.720699 7.011844 7.963789 23 C 6.755772 10.156459 11.324562 6.812844 8.006182 24 C 6.293487 9.271602 10.038007 5.661751 7.151247 25 C 4.977502 7.949595 9.082767 4.524143 6.127807 26 C 5.240038 2.369646 3.620210 2.355026 2.963588 27 C 6.417400 3.621397 2.346265 2.649521 3.586772 28 C 7.575374 4.072701 1.343409 4.035243 4.585392 29 C 7.800310 3.615524 2.349150 4.945868 5.056257 30 C 6.866693 2.344419 3.607334 4.794237 4.632926 31 C 5.546936 1.353764 4.062536 3.678430 3.622232 32 H 8.060514 6.868057 6.608906 4.737083 3.123005 33 H 6.736633 3.340913 4.872382 4.247043 2.134493 34 H 4.172170 4.769327 5.748817 0.974185 3.198311 35 H 2.833388 2.248353 6.201323 3.358069 4.124221 36 H 2.453230 7.153059 10.636131 6.081907 6.862692 37 H 4.418207 8.633302 11.409641 6.617728 7.299010 38 H 6.771835 10.729853 12.762336 8.032254 8.812289 39 H 7.120628 9.730649 9.903431 5.851673 7.481871 40 H 4.918036 7.347141 8.085963 3.675480 5.629613 41 H 6.583260 4.511924 2.586328 2.261893 3.715154 42 H 8.832779 4.506222 2.588272 5.988721 6.018583 43 H 7.288775 2.556386 4.508353 5.760336 5.363468 44 H 4.097162 2.295554 6.134617 3.359191 2.079397 45 H 3.530581 3.835713 6.740342 2.707856 2.047267 46 H 4.207372 4.673334 5.547133 2.579956 5.133471 47 H 3.480909 4.402048 6.595012 3.917286 5.940508 48 H 4.618710 3.530172 4.882206 3.304301 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473409 6.435950 0.000000 9 N 9.216350 11.328314 7.629036 0.000000 10 C 1.319505 1.359532 5.760532 10.020615 0.000000 11 C 2.201843 1.320244 5.657535 11.368033 2.088464 12 C 2.434378 3.602291 3.347259 10.005199 3.473905 13 C 3.282045 4.362160 2.970689 10.018692 4.255713 14 C 4.613882 5.856262 2.477871 10.049944 5.710589 15 C 5.707380 6.851364 3.165307 10.352167 6.720549 16 C 4.743024 6.424467 1.301486 8.885934 6.002181 17 C 6.090739 8.070447 2.308049 7.753287 7.407970 18 C 5.294611 7.395857 1.381209 6.860333 6.601811 19 C 8.289386 10.453472 6.488481 1.157837 9.175747 20 C 5.682138 7.908236 2.466498 5.386132 6.914774 21 C 6.598094 8.843926 3.731616 4.830843 7.795141 22 C 7.319679 9.573975 4.876960 3.508104 8.414770 23 C 7.231874 9.452575 5.082732 2.596118 8.233700 24 C 6.405630 8.581748 4.250847 3.508977 7.402335 25 C 5.574960 7.767074 2.869437 4.832545 6.698289 26 C 3.972933 4.258239 4.435557 11.375892 4.570066 27 C 4.316507 4.308020 5.219140 11.591236 4.643497 28 C 5.381806 4.839926 6.567648 12.920568 5.459660 29 C 6.074511 5.303188 7.225237 13.982811 6.140632 30 C 5.835837 5.258887 6.684630 13.812713 6.084566 31 C 4.852356 4.754636 5.348537 12.571402 5.347470 32 H 2.099455 2.151859 6.391937 9.753926 1.080675 33 H 3.230116 2.150396 6.131971 12.297751 3.149647 34 H 3.202217 4.960388 1.985891 8.184139 4.322185 35 H 5.108399 6.104101 3.321247 10.944199 6.143615 36 H 6.966922 8.969733 3.350733 7.705716 8.273238 37 H 6.967504 9.163811 4.068532 5.637037 8.189777 38 H 8.153320 10.391150 5.836390 3.486782 9.220682 39 H 6.658565 8.727898 4.893578 3.488470 7.533763 40 H 5.153381 7.237415 2.520646 5.648571 6.246992 41 H 4.114005 4.384578 4.988237 10.816160 4.448954 42 H 7.011308 6.010286 8.300429 14.993482 6.949067 43 H 6.632540 5.939049 7.431591 14.704115 6.858790 44 H 3.263232 3.972655 4.035465 10.906157 4.128663 45 H 2.518332 4.195766 2.731510 9.136570 3.753641 46 H 5.580342 6.866379 2.969403 9.614910 6.580063 47 H 6.621922 7.852567 3.465380 10.532085 7.697614 48 H 6.029986 6.830433 4.170237 11.310469 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755474 2.547806 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434289 2.956701 2.519009 1.506616 2.483365 17 C 7.215675 4.762471 4.811322 3.914166 4.678130 18 C 6.677831 4.354935 4.269544 3.670002 4.344977 19 C 10.407834 8.932781 8.938979 8.923510 9.256233 20 C 7.403211 5.333011 5.288320 4.936965 5.476395 21 C 8.391781 6.365267 6.524839 6.143536 6.766212 22 C 9.277800 7.445272 7.594960 7.343110 7.880569 23 C 9.278722 7.635872 7.630106 7.537707 7.919562 24 C 8.396097 6.803987 6.609767 6.600686 6.860369 25 C 7.412483 5.606877 5.352669 5.237722 5.549650 26 C 3.204913 2.506326 1.524001 2.531156 3.007152 27 C 3.587848 3.567803 2.536758 3.624012 3.676450 28 C 4.217584 4.697860 3.806900 4.769330 4.685509 29 C 4.521857 5.053483 4.347885 5.121483 5.139290 30 C 4.218846 4.367510 3.843107 4.414574 4.681704 31 C 3.563524 3.090529 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181409 6.616781 7.566030 33 H 1.081521 2.857831 3.534896 4.811592 5.839039 34 H 4.335952 2.641018 1.931133 2.514727 3.078190 35 H 4.880562 2.763626 2.165412 1.093049 2.160093 36 H 8.138779 5.719315 5.869343 4.950117 5.679180 37 H 8.627334 6.511703 6.807080 6.303967 7.043400 38 H 10.116595 8.304768 8.554929 8.274622 8.861855 39 H 8.650780 7.268971 6.959408 7.081229 7.203175 40 H 6.859230 5.126696 4.640912 4.613299 4.772190 41 H 3.896892 3.818954 2.739077 3.875388 3.820023 42 H 5.345473 6.098429 5.430804 6.173393 6.108623 43 H 4.874324 5.044107 4.688132 5.085063 5.398920 44 H 2.738725 1.091277 2.188682 2.812186 4.235753 45 H 3.312566 1.091479 2.178692 2.764586 4.187958 46 H 5.997293 4.197189 2.769113 2.164536 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315582 5.195904 4.264231 1.438281 2.790015 24 C 5.539750 4.939038 3.765013 2.455298 2.420998 25 C 4.155519 3.758549 2.487137 3.722537 1.400320 26 C 3.861080 6.236540 5.759903 10.323065 6.779285 27 C 4.887447 7.253966 6.587903 10.602160 7.421274 28 C 6.137513 8.538928 7.937888 11.949953 8.802699 29 C 6.574841 8.974094 8.561762 12.972706 9.575968 30 C 5.854061 8.178075 7.946997 12.753223 9.093312 31 C 4.505959 6.812654 6.585399 11.492637 7.752476 32 H 6.796847 8.031640 7.134235 9.002362 7.239974 33 H 5.689148 7.595979 7.198528 11.306286 8.075343 34 H 2.495769 4.251795 3.235783 7.130273 3.835120 35 H 2.120691 4.258425 4.328404 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601192 2.936191 37 H 4.817971 2.735473 2.724586 4.588732 2.160623 38 H 6.862046 5.069062 4.649682 2.673029 3.405687 39 H 6.185235 5.879299 4.636431 2.673537 3.405709 40 H 3.775725 4.026682 2.685356 4.598117 2.150420 41 H 4.926014 7.182862 6.340646 9.870759 6.988763 42 H 7.640074 10.040864 9.639960 13.998110 10.649515 43 H 6.487426 8.717781 8.630204 13.626590 9.850524 44 H 3.344547 5.071158 4.942032 9.817013 6.063112 45 H 2.570093 3.922110 3.504011 8.052571 4.427746 46 H 2.756714 4.791857 4.175197 8.555679 5.070014 47 H 2.695435 4.494986 4.396466 9.427675 5.581944 48 H 3.437629 5.711856 5.399787 10.230826 6.521918 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039276 9.088221 9.051432 7.958889 6.743563 27 C 8.741872 9.660670 9.427676 8.221701 7.128725 28 C 10.123746 11.046659 10.796262 9.572088 8.499414 29 C 10.855960 11.877919 11.756394 10.590657 9.437914 30 C 10.305160 11.424357 11.464028 10.394444 9.156269 31 C 8.941883 10.082109 10.177181 9.156372 7.889037 32 H 8.037898 8.492160 8.202367 7.416374 6.900859 33 H 9.087136 10.060656 10.124545 9.229495 8.163842 34 H 5.159294 6.045123 5.876336 4.760253 3.578604 35 H 6.797742 8.069428 8.394875 7.546074 6.169950 36 H 2.925077 4.245384 5.260860 5.279036 4.282781 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330706 9.134868 8.768150 7.507073 6.515299 42 H 11.935348 12.947760 12.800227 11.615180 10.482584 43 H 11.012041 12.183275 12.308770 11.288440 10.018287 44 H 7.008973 8.169714 8.489804 7.733196 6.498522 45 H 5.362474 6.454198 6.740711 6.028525 4.845849 46 H 6.426914 7.412593 7.281994 6.126604 4.895123 47 H 6.781608 7.935114 8.076643 7.110971 5.798716 48 H 7.826561 8.927491 8.917231 7.806530 6.524577 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469483 6.254171 7.026241 7.080638 33 H 3.040258 3.527259 3.895286 3.877552 3.430218 34 H 3.200040 3.616567 5.002558 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064977 36 H 7.287536 8.327894 9.606352 10.008038 9.165506 37 H 8.326444 9.167723 10.531469 11.147454 10.472970 38 H 10.061849 10.679266 12.065408 12.865185 12.365002 39 H 8.196409 8.277176 9.579693 10.692798 10.636755 40 H 5.934605 6.204036 7.555303 8.545873 8.357335 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457133 4.471222 5.688210 6.113001 5.416576 46 H 3.348269 3.695835 4.802788 5.519154 5.292178 47 H 4.008166 4.731923 5.658272 5.991888 5.437156 48 H 2.668163 3.178420 3.940007 4.283138 3.913511 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974542 4.164678 0.000000 34 H 4.434888 4.950608 4.913423 0.000000 35 H 2.795594 7.125431 4.725413 3.519430 0.000000 36 H 7.804279 8.852358 8.521436 5.292219 5.201298 37 H 9.091332 8.502541 9.252869 5.688043 6.804481 38 H 11.009257 9.259786 10.901154 7.068933 8.938569 39 H 9.471109 7.452554 9.514602 5.040283 8.089227 40 H 7.146243 6.508703 7.576392 2.788233 5.628598 41 H 3.371775 5.127276 4.112865 3.184808 4.515877 42 H 3.388295 7.785670 4.639515 6.936893 6.027647 43 H 2.134419 7.874702 3.947420 6.557148 4.532981 44 H 2.797410 5.164551 2.698686 3.628761 2.582690 45 H 4.098318 4.601373 3.800508 2.523073 3.094027 46 H 4.289812 7.314893 6.172591 2.630128 3.062831 47 H 4.443117 8.542952 6.760329 3.901399 2.515377 48 H 3.113493 7.776574 5.645929 3.730025 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305721 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293392 4.959747 4.301510 0.000000 40 H 4.752453 4.297734 4.959514 2.479667 0.000000 41 H 8.259634 8.869303 10.176469 7.457783 5.543069 42 H 11.070246 12.230551 13.939324 11.678424 9.571252 43 H 9.653219 11.094027 13.090617 11.585099 9.263771 44 H 5.957547 7.007690 8.972116 8.261958 6.071021 45 H 4.828230 5.471360 7.275507 6.600854 4.537618 46 H 5.804924 6.862511 8.440018 6.354761 4.010082 47 H 5.388582 6.970167 8.868777 7.527663 5.132715 48 H 6.710706 8.106135 9.919350 8.072286 5.681572 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524319 6.482460 6.128957 4.755611 4.375898 47 H 4.897004 6.912704 6.021861 4.917775 4.847733 48 H 3.518102 5.185986 4.624878 4.443369 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722592 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117230323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000023 -0.000021 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000143 -0.000003292 -0.000001419 2 9 -0.000001086 -0.000001306 -0.000000280 3 9 0.000001216 0.000003284 0.000001088 4 8 0.000000415 0.000000857 0.000000523 5 7 -0.000002550 0.000000727 0.000000883 6 7 -0.000002308 0.000001967 0.000001908 7 7 -0.000003323 0.000002599 0.000002351 8 7 0.000000808 -0.000001028 -0.000000912 9 7 0.000001298 0.000001163 0.000000155 10 6 -0.000002432 0.000002065 0.000001357 11 6 -0.000002603 0.000001277 0.000001330 12 6 -0.000001265 -0.000000300 0.000000232 13 6 -0.000000207 -0.000000071 0.000000217 14 6 0.000000709 -0.000001095 -0.000000679 15 6 0.000002003 -0.000000921 -0.000000998 16 6 0.000000342 -0.000001650 -0.000000822 17 6 -0.000000002 -0.000002818 -0.000001148 18 6 0.000000399 -0.000001666 -0.000001047 19 6 0.000000939 0.000000794 -0.000000126 20 6 0.000000519 -0.000001078 -0.000000578 21 6 0.000000097 -0.000001613 -0.000000681 22 6 0.000000251 -0.000001084 -0.000000513 23 6 0.000000989 0.000000071 -0.000000083 24 6 0.000001352 0.000000763 -0.000000320 25 6 0.000001441 -0.000000030 -0.000000388 26 6 0.000000121 0.000000468 0.000000075 27 6 0.000000546 0.000001661 0.000000662 28 6 0.000000725 0.000002130 0.000000551 29 6 0.000000160 0.000001446 0.000000613 30 6 -0.000000373 0.000000192 0.000000218 31 6 -0.000000361 -0.000000341 -0.000000127 32 1 -0.000003094 0.000003176 0.000002389 33 1 -0.000002732 0.000001006 0.000001287 34 1 0.000000562 0.000000689 -0.000000088 35 1 0.000000188 -0.000001978 -0.000000875 36 1 -0.000000038 -0.000003704 -0.000001537 37 1 -0.000000424 -0.000002547 -0.000001003 38 1 -0.000000113 -0.000001528 -0.000000659 39 1 0.000001943 0.000001605 0.000000121 40 1 0.000001611 0.000000581 -0.000000250 41 1 0.000000996 0.000002287 0.000000716 42 1 0.000000296 0.000001773 0.000000696 43 1 -0.000000799 -0.000000394 0.000000083 44 1 -0.000001974 -0.000000999 0.000000228 45 1 -0.000001718 -0.000000663 0.000000196 46 1 0.000002528 -0.000000162 -0.000000845 47 1 0.000002587 -0.000001711 -0.000001540 48 1 0.000002222 -0.000000605 -0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000090 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -5.91D-12 DEPred=-3.75D-11 R= 1.58D-01 Trust test= 1.58D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.40521916D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495672D-03 Quartic linear search produced a step of -0.44186. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 -0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 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-0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.757314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.944559 6.662027 2 9 0 -2.015799 10.801298 2.890783 3 9 0 2.345726 9.537558 -0.061202 4 8 0 1.107300 8.410615 4.436689 5 7 0 1.135667 11.166823 5.059075 6 7 0 2.180024 10.896454 5.867475 7 7 0 2.709492 12.546065 4.417486 8 7 0 -0.482224 7.355801 6.490059 9 7 0 3.711472 4.228907 12.043222 10 6 0 3.096618 11.747707 5.447575 11 6 0 1.470273 12.146269 4.199443 12 6 0 -0.086463 10.391512 5.136537 13 6 0 -0.045271 9.172129 4.180291 14 6 0 -1.329644 8.305977 4.364294 15 6 0 -1.301553 7.077277 3.445353 16 6 0 -1.462147 7.859048 5.796980 17 6 0 -2.194868 7.254562 8.033982 18 6 0 -0.875721 7.013199 7.768935 19 6 0 2.937666 4.701886 11.323428 20 6 0 0.107754 6.425903 8.697054 21 6 0 -0.142633 6.375322 10.074510 22 6 0 0.779773 5.807967 10.939362 23 6 0 1.975782 5.288837 10.429605 24 6 0 2.242297 5.341842 9.057285 25 6 0 1.310345 5.908275 8.200333 26 6 0 0.058544 9.665424 2.742076 27 6 0 1.172711 9.356778 1.962733 28 6 0 1.261822 9.847911 0.669264 29 6 0 0.281014 10.645961 0.102858 30 6 0 -0.835391 10.960065 0.871444 31 6 0 -0.924253 10.467959 2.162711 32 1 0 4.075269 11.798943 5.903070 33 1 0 0.787110 12.529968 3.453957 34 1 0 0.980997 7.981510 5.302110 35 1 0 -2.195648 8.925373 4.117022 36 1 0 -2.751497 7.049343 8.936260 37 1 0 -1.056513 6.797067 10.478911 38 1 0 0.584912 5.771897 12.005120 39 1 0 3.171408 4.938564 8.670666 40 1 0 1.505995 5.947025 7.135036 41 1 0 1.964448 8.741288 2.369780 42 1 0 0.393636 11.009109 -0.911515 43 1 0 -1.635848 11.580368 0.485832 44 1 0 -0.933731 11.037850 4.901440 45 1 0 -0.172715 10.050775 6.169874 46 1 0 -0.412669 6.478409 3.654107 47 1 0 -2.188564 6.461747 3.609460 48 1 0 -1.281122 7.383883 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825007 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662382 4.225984 4.799450 0.000000 5 N 5.454599 3.842764 5.507811 2.825747 0.000000 6 N 5.983069 5.145355 6.084675 3.062234 1.348069 7 N 7.641372 5.263403 5.407595 4.435012 2.188806 8 N 2.555611 5.213261 7.461661 2.802775 4.380545 9 N 9.344183 12.639822 13.287743 9.062435 10.175842 10 C 7.256685 5.793935 5.982911 4.014406 2.081751 11 C 6.585880 3.959070 5.071971 3.760737 1.345452 12 C 4.073078 2.988925 5.801833 2.416363 1.449382 13 C 4.022424 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883039 2.440264 3.839911 15 C 3.722907 3.832235 5.625972 2.926280 5.026781 16 C 1.734530 4.172451 7.185790 2.959168 4.270190 17 C 1.717148 6.250112 9.558298 5.018096 5.937030 18 C 2.539683 6.280592 8.835222 4.121772 5.351786 19 C 8.189206 11.526021 12.383211 8.033187 9.180672 20 C 3.984725 7.574057 9.560229 4.805089 6.063647 21 C 4.697106 8.643145 10.905243 6.122889 7.053164 22 C 6.072068 9.875637 11.720686 7.011834 7.963779 23 C 6.755771 10.156465 11.324554 6.812841 8.006192 24 C 6.293485 9.271612 10.038005 5.661757 7.151274 25 C 4.977500 7.949606 9.082767 4.524151 6.127833 26 C 5.240034 2.369646 3.620210 2.355026 2.963592 27 C 6.417397 3.621397 2.346265 2.649521 3.586777 28 C 7.575371 4.072701 1.343409 4.035244 4.585399 29 C 7.800308 3.615524 2.349150 4.945868 5.056265 30 C 6.866690 2.344419 3.607334 4.794238 4.632933 31 C 5.546931 1.353764 4.062536 3.678430 3.622238 32 H 8.060489 6.868062 6.608913 4.737075 3.123005 33 H 6.736621 3.340922 4.872386 4.247041 2.134494 34 H 4.172164 4.769328 5.748816 0.974185 3.198313 35 H 2.833389 2.248355 6.201322 3.358069 4.124224 36 H 2.453231 7.153056 10.636128 6.081900 6.862671 37 H 4.418208 8.633295 11.409623 6.617709 7.298976 38 H 6.771836 10.729851 12.762320 8.032239 8.812270 39 H 7.120625 9.730664 9.903435 5.851687 7.481914 40 H 4.918032 7.347155 8.085970 3.675501 5.629658 41 H 6.583257 4.511924 2.586328 2.261893 3.715158 42 H 8.832777 4.506222 2.588272 5.988721 6.018590 43 H 7.288772 2.556385 4.508353 5.760336 5.363475 44 H 4.097147 2.295554 6.134617 3.359191 2.079397 45 H 3.530556 3.835711 6.740344 2.707857 2.047267 46 H 4.207384 4.673335 5.547130 2.579954 5.133468 47 H 3.480929 4.402051 6.595010 3.917284 5.940508 48 H 4.618721 3.530175 4.882203 3.304300 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473410 6.435950 0.000000 9 N 9.216364 11.328325 7.629035 0.000000 10 C 1.319505 1.359532 5.760531 10.020626 0.000000 11 C 2.201843 1.320244 5.657538 11.368045 2.088465 12 C 2.434378 3.602291 3.347266 10.005214 3.473905 13 C 3.282045 4.362158 2.970690 10.018694 4.255711 14 C 4.613880 5.856262 2.477869 10.049940 5.710587 15 C 5.707378 6.851363 3.165298 10.352148 6.720544 16 C 4.743017 6.424462 1.301486 8.885932 6.002174 17 C 6.090715 8.070428 2.308050 7.753286 7.407947 18 C 5.294600 7.395848 1.381209 6.860332 6.601799 19 C 8.289398 10.453480 6.488480 1.157837 9.175756 20 C 5.682134 7.908232 2.466498 5.386131 6.914768 21 C 6.598069 8.843903 3.731615 4.830843 7.795113 22 C 7.319662 9.573957 4.876959 3.508105 8.414749 23 C 7.231882 9.452581 5.082731 2.596118 8.233705 24 C 6.405660 8.581774 4.250847 3.508976 7.402363 25 C 5.574988 7.767097 2.869438 4.832544 6.698314 26 C 3.972937 4.258242 4.435557 11.375892 4.570068 27 C 4.316514 4.308023 5.219138 11.591231 4.643500 28 C 5.381815 4.839933 6.567646 12.920562 5.459667 29 C 6.074520 5.303198 7.225235 13.982808 6.140641 30 C 5.835845 5.258898 6.684630 13.812714 6.084575 31 C 4.852362 4.754644 5.348538 12.571405 5.347475 32 H 2.099454 2.151859 6.391933 9.753936 1.080675 33 H 3.230116 2.150396 6.131976 12.297764 3.149647 34 H 3.202218 4.960385 1.985888 8.184138 4.322181 35 H 5.108399 6.104104 3.321247 10.944199 6.143616 36 H 6.966893 8.969709 3.350733 7.705714 8.273209 37 H 6.967459 9.163768 4.068529 5.637038 8.189730 38 H 8.153291 10.391121 5.836388 3.486782 9.220649 39 H 6.658617 8.727943 4.893579 3.488468 7.533813 40 H 5.153433 7.237459 2.520647 5.648570 6.247040 41 H 4.114010 4.384577 4.988234 10.816152 4.448953 42 H 7.011318 6.010298 8.300427 14.993478 6.949077 43 H 6.632548 5.939062 7.431592 14.704117 6.858799 44 H 3.263232 3.972656 4.035474 10.906175 4.128665 45 H 2.518332 4.195767 2.731519 9.136590 3.753643 46 H 5.580338 6.866373 2.969390 9.614887 6.580054 47 H 6.621919 7.852566 3.465368 10.532062 7.697609 48 H 6.029986 6.830434 4.170229 11.310450 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434287 2.956699 2.519008 1.506616 2.483365 17 C 7.215659 4.762459 4.811316 3.914166 4.678136 18 C 6.677825 4.354933 4.269541 3.670000 4.344973 19 C 10.407845 8.932795 8.938981 8.923506 9.256216 20 C 7.403211 5.333016 5.288319 4.936963 5.476386 21 C 8.391764 6.365259 6.524831 6.143533 6.766207 22 C 9.277789 7.445269 7.594954 7.343107 7.880561 23 C 9.278730 7.635884 7.630107 7.537704 7.919547 24 C 8.396123 6.804011 6.609776 6.600684 6.860349 25 C 7.412507 5.606901 5.352679 5.237721 5.549631 26 C 3.204917 2.506327 1.524002 2.531156 3.007152 27 C 3.587851 3.567804 2.536758 3.624011 3.676448 28 C 4.217590 4.697861 3.806900 4.769329 4.685507 29 C 4.521866 5.053485 4.347885 5.121482 5.139290 30 C 4.218855 4.367512 3.843107 4.414574 4.681704 31 C 3.563532 3.090530 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181406 6.616777 7.566024 33 H 1.081521 2.857831 3.534898 4.811597 5.839043 34 H 4.335952 2.641022 1.931133 2.514725 3.078184 35 H 4.880567 2.763627 2.165413 1.093049 2.160093 36 H 8.138760 5.719300 5.869337 4.950118 5.679188 37 H 8.627301 6.511681 6.807065 6.303963 7.043401 38 H 10.116574 8.304759 8.554920 8.274619 8.861850 39 H 8.650821 7.269005 6.959423 7.081228 7.203150 40 H 6.859271 5.126733 4.640931 4.613298 4.772165 41 H 3.896892 3.818955 2.739077 3.875387 3.820020 42 H 5.345482 6.098431 5.430804 6.173393 6.108623 43 H 4.874335 5.044108 4.688132 5.085062 5.398921 44 H 2.738726 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997290 4.197188 2.769111 2.164535 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487137 3.722536 1.400320 26 C 3.861079 6.236536 5.759900 10.323064 6.779283 27 C 4.887445 7.253962 6.587899 10.602156 7.421270 28 C 6.137512 8.538925 7.937884 11.949948 8.802695 29 C 6.574840 8.974091 8.561759 12.972703 9.575966 30 C 5.854061 8.178073 7.946996 12.753224 9.093312 31 C 4.505958 6.812651 6.585398 11.492640 7.752477 32 H 6.796838 8.031613 7.134220 9.002369 7.239964 33 H 5.689149 7.595969 7.198526 11.306297 8.075346 34 H 2.495766 4.251788 3.235777 7.130271 3.835116 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735476 2.724586 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185235 5.879297 4.636431 2.673536 3.405709 40 H 3.775724 4.026679 2.685355 4.598117 2.150420 41 H 4.926012 7.182857 6.340640 9.870751 6.988756 42 H 7.640073 10.040861 9.639957 13.998107 10.649512 43 H 6.487425 8.717779 8.630203 13.626593 9.850524 44 H 3.344548 5.071149 4.942034 9.817030 6.063120 45 H 2.570088 3.922092 3.504009 8.052590 4.427753 46 H 2.756714 4.791863 4.175192 8.555657 5.070002 47 H 2.695435 4.494996 4.396462 9.427653 5.581933 48 H 3.437629 5.711861 5.399784 10.230809 6.521910 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039268 9.088215 9.051432 7.958895 6.743570 27 C 8.741861 9.660659 9.427672 8.221703 7.128728 28 C 10.123736 11.046649 10.796257 9.572090 8.499417 29 C 10.855951 11.877911 11.756391 10.590660 9.437918 30 C 10.305154 11.424353 11.464029 10.394450 9.156275 31 C 8.941878 10.082105 10.177183 9.156379 7.889045 32 H 8.037865 8.492134 8.202369 7.416402 6.900883 33 H 9.087124 10.060649 10.124555 9.229519 8.163865 34 H 5.159282 6.045114 5.876334 4.760260 3.578613 35 H 6.797742 8.069429 8.394875 7.546075 6.169951 36 H 2.925079 4.245385 5.260858 5.279032 4.282778 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145560 1.083807 41 H 8.330693 9.134854 8.768143 7.507074 6.515301 42 H 11.935339 12.947752 12.800223 11.615182 10.482587 43 H 11.012036 12.183273 12.308772 11.288447 10.018294 44 H 7.008970 8.169717 8.489819 7.733221 6.498547 45 H 5.362466 6.454198 6.740728 6.028556 4.845879 46 H 6.426906 7.412581 7.281975 6.126579 4.895099 47 H 6.781605 7.935106 8.076625 7.110943 5.798690 48 H 7.826556 8.927482 8.917216 7.806511 6.524560 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469486 6.254178 7.026251 7.080647 33 H 3.040263 3.527262 3.895291 3.877561 3.430229 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064977 36 H 7.287532 8.327890 9.606349 10.008036 9.165504 37 H 8.326430 9.167707 10.531453 11.147441 10.472958 38 H 10.061839 10.679252 12.065394 12.865174 12.364994 39 H 8.196421 8.277184 9.579700 10.692806 10.636765 40 H 5.934619 6.204048 7.555312 8.545882 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987368 4.914033 4.965438 4.031945 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348268 3.695833 4.802786 5.519153 5.292177 47 H 4.008166 4.731921 5.658270 5.991888 5.437157 48 H 2.668163 3.178418 3.940005 4.283138 3.913512 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950603 4.913424 0.000000 35 H 2.795594 7.125431 4.725421 3.519429 0.000000 36 H 7.804276 8.852326 8.521422 5.292211 5.201299 37 H 9.091321 8.502486 9.252842 5.688025 6.804480 38 H 11.009250 9.259746 10.901138 7.068919 8.938569 39 H 9.471121 7.452607 9.514639 5.040297 8.089228 40 H 7.146256 6.508752 7.576430 2.788256 5.628599 41 H 3.371774 5.127276 4.112866 3.184806 4.515876 42 H 3.388295 7.785682 4.639524 6.936893 6.027647 43 H 2.134419 7.874713 3.947433 6.557148 4.532981 44 H 2.797410 5.164553 2.698688 3.628765 2.582693 45 H 4.098318 4.601374 3.800509 2.523078 3.094024 46 H 4.289812 7.314882 6.172592 2.630120 3.062831 47 H 4.443118 8.542945 6.760335 3.901392 2.515377 48 H 3.113495 7.776571 5.645935 3.730019 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305728 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752447 4.297734 4.959515 2.479668 0.000000 41 H 8.259629 8.869284 10.176452 7.457790 5.543081 42 H 11.070243 12.230537 13.939313 11.678431 9.571260 43 H 9.653217 11.094017 13.090611 11.585110 9.263781 44 H 5.957536 7.007674 8.972112 8.261992 6.071055 45 H 4.828209 5.471336 7.275499 6.600896 4.537661 46 H 5.804931 6.862509 8.440009 6.354731 4.010051 47 H 5.388596 6.970174 8.868775 7.527628 5.132678 48 H 6.710714 8.106135 9.919344 8.072263 5.681550 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524315 6.482459 6.128957 4.755612 4.375895 47 H 4.897001 6.912704 6.021863 4.917778 4.847730 48 H 3.518099 5.185985 4.624879 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118443438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000004 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000066 -0.000003250 -0.000001414 2 9 -0.000000981 -0.000001396 -0.000000300 3 9 0.000001256 0.000003265 0.000001041 4 8 0.000000529 0.000000966 0.000000241 5 7 -0.000002166 0.000000871 0.000001074 6 7 -0.000002215 0.000001459 0.000001286 7 7 -0.000003122 0.000002384 0.000002024 8 7 0.000000673 -0.000000949 -0.000000632 9 7 0.000001263 0.000001217 0.000000182 10 6 -0.000002901 0.000002458 0.000001976 11 6 -0.000002735 0.000001297 0.000001405 12 6 -0.000001505 -0.000000292 0.000000348 13 6 -0.000000107 0.000000039 0.000000027 14 6 0.000000629 -0.000001168 -0.000000709 15 6 0.000002069 -0.000000875 -0.000001004 16 6 0.000000434 -0.000001714 -0.000000871 17 6 0.000000055 -0.000002964 -0.000001342 18 6 0.000000414 -0.000001677 -0.000000900 19 6 0.000000883 0.000000825 -0.000000245 20 6 0.000000593 -0.000001076 -0.000000646 21 6 0.000000092 -0.000001708 -0.000000695 22 6 0.000000426 -0.000001197 -0.000000627 23 6 0.000001034 0.000000057 -0.000000177 24 6 0.000001426 0.000000729 0.000000100 25 6 0.000001322 0.000000110 -0.000000338 26 6 0.000000027 0.000000509 0.000000204 27 6 0.000000647 0.000001666 0.000000525 28 6 0.000000670 0.000002118 0.000000735 29 6 0.000000208 0.000001406 0.000000548 30 6 -0.000000360 0.000000207 0.000000224 31 6 -0.000000494 -0.000000179 0.000000044 32 1 -0.000003065 0.000003184 0.000002332 33 1 -0.000002777 0.000000961 0.000001249 34 1 0.000000523 0.000000598 0.000000129 35 1 0.000000160 -0.000001876 -0.000000887 36 1 -0.000000043 -0.000003682 -0.000001606 37 1 -0.000000453 -0.000002622 -0.000001019 38 1 -0.000000141 -0.000001574 -0.000000679 39 1 0.000001905 0.000001700 0.000000126 40 1 0.000001634 0.000000623 -0.000000265 41 1 0.000001005 0.000002265 0.000000688 42 1 0.000000278 0.000001781 0.000000697 43 1 -0.000000761 -0.000000388 0.000000068 44 1 -0.000002015 -0.000000961 0.000000174 45 1 -0.000001629 -0.000000645 0.000000230 46 1 0.000002514 -0.000000179 -0.000000841 47 1 0.000002537 -0.000001729 -0.000001539 48 1 0.000002199 -0.000000594 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000069 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= -2.23D-11 DEPred=-2.76D-11 R= 8.08D-01 Trust test= 8.08D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.11333192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 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-0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.742765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963158 7.944511 6.662011 2 9 0 -2.015789 10.801321 2.890803 3 9 0 2.345703 9.537546 -0.061217 4 8 0 1.107291 8.410591 4.436674 5 7 0 1.135696 11.166796 5.059072 6 7 0 2.180054 10.896414 5.867465 7 7 0 2.709529 12.546028 4.417481 8 7 0 -0.482229 7.355811 6.490062 9 7 0 3.711490 4.228980 12.043245 10 6 0 3.096652 11.747663 5.447567 11 6 0 1.470305 12.146243 4.199443 12 6 0 -0.086443 10.391499 5.136540 13 6 0 -0.045272 9.172120 4.180288 14 6 0 -1.329656 8.305984 4.364295 15 6 0 -1.301590 7.077292 3.445343 16 6 0 -1.462155 7.859043 5.796978 17 6 0 -2.194886 7.254515 8.033965 18 6 0 -0.875731 7.013186 7.768930 19 6 0 2.937680 4.701943 11.323446 20 6 0 0.107750 6.425906 8.697055 21 6 0 -0.142667 6.375270 10.074503 22 6 0 0.779744 5.807933 10.939361 23 6 0 1.975790 5.288874 10.429617 24 6 0 2.242335 5.341933 9.057306 25 6 0 1.310377 5.908348 8.200347 26 6 0 0.058539 9.665422 2.742076 27 6 0 1.172698 9.356767 1.962723 28 6 0 1.261807 9.847909 0.669258 29 6 0 0.281006 10.645974 0.102863 30 6 0 -0.835390 10.960087 0.871458 31 6 0 -0.924251 10.467974 2.162722 32 1 0 4.075306 11.798890 5.903058 33 1 0 0.787142 12.529950 3.453961 34 1 0 0.980992 7.981493 5.302099 35 1 0 -2.195652 8.925394 4.117035 36 1 0 -2.751520 7.049278 8.936236 37 1 0 -1.056577 6.796959 10.478895 38 1 0 0.584859 5.771822 12.005112 39 1 0 3.171474 4.938710 8.670696 40 1 0 1.506052 5.947138 7.135056 41 1 0 1.964429 8.741265 2.369762 42 1 0 0.393626 11.009127 -0.911509 43 1 0 -1.635841 11.580403 0.485854 44 1 0 -0.933705 11.037848 4.901453 45 1 0 -0.172690 10.050758 6.169876 46 1 0 -0.412711 6.478410 3.654084 47 1 0 -2.188607 6.461772 3.609453 48 1 0 -1.281165 7.383906 2.397158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825027 0.000000 3 F 8.713413 5.416102 0.000000 4 O 4.662393 4.225984 4.799450 0.000000 5 N 5.454644 3.842762 5.507806 2.825748 0.000000 6 N 5.983115 5.145353 6.084672 3.062238 1.348069 7 N 7.641417 5.263400 5.407594 4.435017 2.188806 8 N 2.555610 5.213254 7.461664 2.802773 4.380527 9 N 9.344185 12.639802 13.287749 9.062430 10.175790 10 C 7.256731 5.793933 5.982913 4.014414 2.081750 11 C 6.585924 3.959066 5.071967 3.760739 1.345452 12 C 4.073120 2.988924 5.801832 2.416364 1.449383 13 C 4.022441 2.863565 4.882691 1.405014 2.479047 14 C 2.842269 2.978030 5.883040 2.440264 3.839911 15 C 3.722879 3.832231 5.625972 2.926283 5.026781 16 C 1.734531 4.172453 7.185792 2.959169 4.270195 17 C 1.717148 6.250122 9.558303 5.018106 5.937062 18 C 2.539683 6.280591 8.835227 4.121777 5.351789 19 C 8.189207 11.526003 12.383216 8.033182 9.180624 20 C 3.984726 7.574050 9.560233 4.805091 6.063632 21 C 4.697104 8.643151 10.905264 6.122911 7.053189 22 C 6.072067 9.875637 11.720706 7.011850 7.963787 23 C 6.755773 10.156451 11.324559 6.812838 8.006152 24 C 6.293489 9.271585 10.037993 5.661733 7.151193 25 C 4.977504 7.949580 9.082754 4.524124 6.127756 26 C 5.240046 2.369646 3.620210 2.355026 2.963589 27 C 6.417404 3.621397 2.346265 2.649521 3.586774 28 C 7.575378 4.072701 1.343409 4.035243 4.585394 29 C 7.800316 3.615524 2.349150 4.945868 5.056259 30 C 6.866702 2.344419 3.607334 4.794237 4.632927 31 C 5.546946 1.353764 4.062536 3.678430 3.622234 32 H 8.060535 6.868060 6.608916 4.737084 3.123005 33 H 6.736660 3.340917 4.872378 4.247040 2.134493 34 H 4.172175 4.769327 5.748817 0.974185 3.198304 35 H 2.833390 2.248355 6.201325 3.358069 4.124221 36 H 2.453229 7.153069 10.636133 6.081912 6.862712 37 H 4.418205 8.633316 11.409658 6.617746 7.299043 38 H 6.771834 10.729858 12.762349 8.032265 8.812301 39 H 7.120630 9.730625 9.903408 5.851645 7.481796 40 H 4.918039 7.347118 8.085938 3.675442 5.629538 41 H 6.583262 4.511924 2.586328 2.261893 3.715156 42 H 8.832784 4.506222 2.588272 5.988721 6.018584 43 H 7.288786 2.556386 4.508353 5.760336 5.363470 44 H 4.097192 2.295553 6.134616 3.359191 2.079397 45 H 3.530607 3.835711 6.740342 2.707857 2.047267 46 H 4.207358 4.673331 5.547127 2.579957 5.133471 47 H 3.480884 4.402047 6.595011 3.917287 5.940508 48 H 4.618696 3.530168 4.882207 3.304305 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473393 6.435935 0.000000 9 N 9.216303 11.328261 7.629036 0.000000 10 C 1.319505 1.359532 5.760516 10.020559 0.000000 11 C 2.201843 1.320244 5.657522 11.367990 2.088464 12 C 2.434379 3.602291 3.347248 10.005175 3.473905 13 C 3.282046 4.362160 2.970684 10.018682 4.255715 14 C 4.613882 5.856263 2.477872 10.049945 5.710590 15 C 5.707382 6.851365 3.165318 10.352187 6.720551 16 C 4.743024 6.424468 1.301486 8.885934 6.002181 17 C 6.090751 8.070462 2.308049 7.753287 7.407983 18 C 5.294606 7.395853 1.381209 6.860333 6.601805 19 C 8.289342 10.453424 6.488481 1.157837 9.175696 20 C 5.682118 7.908217 2.466498 5.386132 6.914753 21 C 6.598101 8.843934 3.731619 4.830842 7.795148 22 C 7.319674 9.573970 4.876962 3.508104 8.414764 23 C 7.231836 9.452535 5.082733 2.596118 8.233657 24 C 6.405562 8.581680 4.250846 3.508977 7.402260 25 C 5.574897 7.767013 2.869435 4.832545 6.698222 26 C 3.972937 4.258242 4.435554 11.375883 4.570071 27 C 4.316513 4.308024 5.219138 11.591229 4.643503 28 C 5.381812 4.839930 6.567646 12.920561 5.459668 29 C 6.074516 5.303193 7.225235 13.982803 6.140639 30 C 5.835841 5.258892 6.684627 13.812703 6.084572 31 C 4.852360 4.754641 5.348534 12.571392 5.347474 32 H 2.099455 2.151859 6.391920 9.753861 1.080675 33 H 3.230116 2.150396 6.131960 12.297713 3.149647 34 H 3.202211 4.960380 1.985887 8.184133 4.322178 35 H 5.108398 6.104102 3.321245 10.944197 6.143615 36 H 6.966939 8.969753 3.350733 7.705718 8.273255 37 H 6.967539 9.163847 4.068535 5.637036 8.189814 38 H 8.153331 10.391161 5.836392 3.486781 9.220693 39 H 6.658472 8.727801 4.893576 3.488470 7.533658 40 H 5.153290 7.237328 2.520642 5.648570 6.246897 41 H 4.114011 4.384581 4.988235 10.816155 4.448960 42 H 7.011313 6.010292 8.300427 14.993475 6.949074 43 H 6.632544 5.939055 7.431589 14.704104 6.858795 44 H 3.263231 3.972655 4.035456 10.906132 4.128663 45 H 2.518331 4.195765 2.731496 9.136543 3.753640 46 H 5.580345 6.866378 2.969418 9.614937 6.580065 47 H 6.621923 7.852568 3.465392 10.532110 7.697615 48 H 6.029990 6.830435 4.170247 11.310490 6.892943 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434291 2.956703 2.519010 1.506616 2.483365 17 C 7.215690 4.762486 4.811328 3.914166 4.678123 18 C 6.677828 4.354934 4.269544 3.670003 4.344982 19 C 10.407795 8.932759 8.938970 8.923511 9.256251 20 C 7.403197 5.333002 5.288316 4.936967 5.476405 21 C 8.391789 6.365276 6.524846 6.143539 6.766217 22 C 9.277797 7.445272 7.594963 7.343113 7.880578 23 C 9.278690 7.635853 7.630098 7.537709 7.919579 24 C 8.396040 6.803950 6.609749 6.600687 6.860393 25 C 7.412431 5.606841 5.352650 5.237722 5.549672 26 C 3.204914 2.506326 1.524001 2.531156 3.007151 27 C 3.587849 3.567803 2.536758 3.624012 3.676448 28 C 4.217585 4.697859 3.806899 4.769330 4.685507 29 C 4.521859 5.053482 4.347885 5.121483 5.139288 30 C 4.218849 4.367510 3.843107 4.414575 4.681702 31 C 3.563527 3.090529 2.553902 3.112150 3.644754 32 H 3.131930 4.459647 5.181411 6.616781 7.566033 33 H 1.081521 2.857831 3.534896 4.811593 5.839038 34 H 4.335945 2.641015 1.931132 2.514729 3.078198 35 H 4.880563 2.763624 2.165412 1.093049 2.160093 36 H 8.138800 5.719333 5.869350 4.950117 5.679171 37 H 8.627369 6.511731 6.807098 6.303973 7.043399 38 H 10.116606 8.304778 8.554938 8.274626 8.861861 39 H 8.650700 7.268920 6.959381 7.081228 7.203204 40 H 6.859154 5.126642 4.640880 4.613297 4.772220 41 H 3.896892 3.818955 2.739077 3.875387 3.820022 42 H 5.345475 6.098428 5.430803 6.173393 6.108621 43 H 4.874327 5.044106 4.688132 5.085063 5.398918 44 H 2.738726 1.091277 2.188682 2.812187 4.235753 45 H 3.312566 1.091479 2.178692 2.764585 4.187958 46 H 5.997291 4.197189 2.769112 2.164536 1.091942 47 H 6.785937 4.711035 3.502246 2.169955 1.092061 48 H 5.787804 4.239952 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715915 3.024643 2.501996 3.721347 1.400941 22 C 5.973045 4.402538 3.774236 2.455081 2.421033 23 C 6.315582 5.195904 4.264232 1.438281 2.790015 24 C 5.539750 4.939040 3.765014 2.455297 2.420998 25 C 4.155518 3.758552 2.487138 3.722536 1.400320 26 C 3.861080 6.236545 5.759903 10.323057 6.779282 27 C 4.887446 7.253969 6.587903 10.602154 7.421272 28 C 6.137513 8.538931 7.937888 11.949947 8.802697 29 C 6.574842 8.974097 8.561763 12.972699 9.575966 30 C 5.854063 8.178081 7.946998 12.753215 9.093309 31 C 4.505960 6.812660 6.585400 11.492628 7.752474 32 H 6.796846 8.031651 7.134228 9.002303 7.239950 33 H 5.689151 7.595996 7.198527 11.306251 8.075331 34 H 2.495770 4.251798 3.235783 7.130266 3.835117 35 H 2.120691 4.258425 4.328403 9.804132 5.703480 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817974 2.735468 2.724586 4.588731 2.160624 38 H 6.862047 5.069060 4.649682 2.673028 3.405687 39 H 6.185234 5.879302 4.636431 2.673537 3.405709 40 H 3.775724 4.026687 2.685357 4.598117 2.150420 41 H 4.926013 7.182863 6.340645 9.870755 6.988761 42 H 7.640075 10.040867 9.639960 13.998104 10.649513 43 H 6.487428 8.717788 8.630205 13.626581 9.850521 44 H 3.344552 5.071176 4.942033 9.816991 6.063104 45 H 2.570095 3.922127 3.504010 8.052547 4.427734 46 H 2.756715 4.791852 4.175205 8.555704 5.070029 47 H 2.695434 4.494973 4.396470 9.427698 5.581956 48 H 3.437628 5.711850 5.399792 10.230846 6.521929 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039283 9.088225 9.051426 7.958873 6.743547 27 C 8.741881 9.660675 9.427672 8.221686 7.128709 28 C 10.123754 11.046665 10.796258 9.572074 8.499400 29 C 10.855967 11.877923 11.756388 10.590643 9.437900 30 C 10.305166 11.424360 11.464022 10.394429 9.156255 31 C 8.941889 10.082111 10.177174 9.156356 7.889022 32 H 8.037904 8.492152 8.202318 7.416290 6.900787 33 H 9.087145 10.060655 10.124517 9.229445 8.163797 34 H 5.159302 6.045128 5.876330 4.760235 3.578584 35 H 6.797743 8.069428 8.394873 7.546072 6.169947 36 H 2.925073 4.245382 5.260862 5.279041 4.282787 37 H 1.084706 2.135948 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409046 3.875726 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330715 9.134874 8.768146 7.507059 6.515284 42 H 11.935355 12.947765 12.800221 11.615166 10.482571 43 H 11.012046 12.183278 12.308762 11.288425 10.018274 44 H 7.008981 8.169715 8.489785 7.733162 6.498490 45 H 5.362483 6.454198 6.740690 6.028485 4.845809 46 H 6.426924 7.412607 7.282018 6.126635 4.895152 47 H 6.781609 7.935121 8.076665 7.111004 5.798747 48 H 7.826567 8.927501 8.917248 7.806553 6.524597 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538764 5.469491 6.254180 7.026250 7.080644 33 H 3.040257 3.527256 3.895283 3.877550 3.430219 34 H 3.200040 3.616568 5.002558 5.884004 5.639313 35 H 2.742177 4.021557 4.969127 5.020738 4.064979 36 H 7.287542 8.327897 9.606355 10.008043 9.165513 37 H 8.326461 9.167741 10.531486 11.147471 10.472985 38 H 10.061858 10.679277 12.065419 12.865194 12.365009 39 H 8.196384 8.277151 9.579670 10.692775 10.636732 40 H 5.934577 6.204009 7.555278 8.545849 8.357313 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457133 4.471222 5.688210 6.113000 5.416575 46 H 3.348265 3.695830 4.802782 5.519149 5.292173 47 H 4.008165 4.731922 5.658271 5.991888 5.437155 48 H 2.668162 3.178420 3.940007 4.283136 3.913508 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950601 4.913416 0.000000 35 H 2.795595 7.125431 4.725416 3.519431 0.000000 36 H 7.804287 8.852375 8.521458 5.292223 5.201298 37 H 9.091348 8.502578 9.252902 5.688060 6.804484 38 H 11.009264 9.259797 10.901165 7.068943 8.938569 39 H 9.471085 7.452436 9.514531 5.040256 8.089223 40 H 7.146219 6.508601 7.576326 2.788193 5.628595 41 H 3.371775 5.127285 4.112862 3.184808 4.515877 42 H 3.388295 7.785679 4.639513 6.936894 6.027650 43 H 2.134419 7.874708 3.947422 6.557148 4.532983 44 H 2.797409 5.164551 2.698688 3.628758 2.582689 45 H 4.098317 4.601372 3.800509 2.523069 3.094023 46 H 4.289808 7.314895 6.172588 2.630138 3.062831 47 H 4.443117 8.542954 6.760329 3.901405 2.515378 48 H 3.113490 7.776580 5.645927 3.730033 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305709 0.000000 38 H 4.709705 2.464661 0.000000 39 H 6.293399 4.959747 4.301510 0.000000 40 H 4.752461 4.297735 4.959514 2.479667 0.000000 41 H 8.259636 8.869321 10.176482 7.457758 5.543039 42 H 11.070250 12.230567 13.939334 11.678401 9.571230 43 H 9.653227 11.094042 13.090624 11.585077 9.263750 44 H 5.957568 7.007717 8.972126 8.261911 6.070974 45 H 4.828250 5.471390 7.275517 6.600801 4.537559 46 H 5.804916 6.862514 8.440029 6.354798 4.010122 47 H 5.388566 6.970156 8.868778 7.527706 5.132760 48 H 6.710698 8.106135 9.919357 8.072315 5.681599 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962647 4.503873 0.000000 45 H 4.552243 7.168347 6.065372 1.778310 0.000000 46 H 3.524315 6.482454 6.128952 4.755612 4.375899 47 H 4.897003 6.912704 6.021861 4.917776 4.847732 48 H 3.518104 5.185984 4.624874 4.443367 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360622 0.0722595 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120064340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000010 -0.000020 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3257 2994. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3026 2522. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000003235 -0.000001427 2 9 -0.000001122 -0.000001307 -0.000000281 3 9 0.000001205 0.000003282 0.000001088 4 8 0.000000399 0.000000853 0.000000532 5 7 -0.000002619 0.000000756 0.000000922 6 7 -0.000002311 0.000001953 0.000001928 7 7 -0.000003384 0.000002694 0.000002439 8 7 0.000000836 -0.000001090 -0.000000851 9 7 0.000001292 0.000001153 0.000000149 10 6 -0.000002411 0.000002002 0.000001258 11 6 -0.000002577 0.000001172 0.000001257 12 6 -0.000001179 -0.000000313 0.000000246 13 6 -0.000000202 -0.000000029 0.000000265 14 6 0.000000760 -0.000001069 -0.000000670 15 6 0.000001989 -0.000000940 -0.000000999 16 6 0.000000224 -0.000001666 -0.000000779 17 6 -0.000000031 -0.000002868 -0.000001154 18 6 0.000000444 -0.000001610 -0.000001114 19 6 0.000001059 0.000000744 -0.000000030 20 6 0.000000498 -0.000001069 -0.000000524 21 6 0.000000062 -0.000001580 -0.000000713 22 6 0.000000180 -0.000001038 -0.000000500 23 6 0.000000971 0.000000063 -0.000000047 24 6 0.000001324 0.000000776 -0.000000462 25 6 0.000001461 -0.000000052 -0.000000432 26 6 0.000000162 0.000000497 0.000000044 27 6 0.000000545 0.000001667 0.000000666 28 6 0.000000743 0.000002127 0.000000555 29 6 0.000000147 0.000001446 0.000000598 30 6 -0.000000379 0.000000193 0.000000222 31 6 -0.000000319 -0.000000351 -0.000000136 32 1 -0.000003092 0.000003175 0.000002399 33 1 -0.000002727 0.000001016 0.000001282 34 1 0.000000558 0.000000715 -0.000000113 35 1 0.000000188 -0.000001999 -0.000000890 36 1 -0.000000015 -0.000003731 -0.000001534 37 1 -0.000000405 -0.000002534 -0.000001018 38 1 -0.000000108 -0.000001527 -0.000000635 39 1 0.000001961 0.000001589 0.000000123 40 1 0.000001587 0.000000580 -0.000000233 41 1 0.000000987 0.000002299 0.000000722 42 1 0.000000303 0.000001772 0.000000692 43 1 -0.000000810 -0.000000394 0.000000089 44 1 -0.000001978 -0.000001008 0.000000221 45 1 -0.000001736 -0.000000632 0.000000203 46 1 0.000002532 -0.000000161 -0.000000852 47 1 0.000002592 -0.000001707 -0.000001543 48 1 0.000002233 -0.000000616 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000099 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.28D-10 DEPred=-3.74D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04566 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.98583091D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495664D-03 Quartic linear search produced a step of -0.90841. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.304526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.944579 6.662032 2 9 0 -2.015799 10.801302 2.890786 3 9 0 2.345717 9.537553 -0.061209 4 8 0 1.107304 8.410622 4.436690 5 7 0 1.135666 11.166827 5.059073 6 7 0 2.180023 10.896459 5.867473 7 7 0 2.709493 12.546066 4.417480 8 7 0 -0.482223 7.355799 6.490059 9 7 0 3.711466 4.228897 12.043222 10 6 0 3.096618 11.747710 5.447571 11 6 0 1.470273 12.146270 4.199439 12 6 0 -0.086464 10.391516 5.136536 13 6 0 -0.045270 9.172133 4.180291 14 6 0 -1.329640 8.305976 4.364294 15 6 0 -1.301540 7.077273 3.445359 16 6 0 -1.462144 7.859052 5.796981 17 6 0 -2.194865 7.254575 8.033986 18 6 0 -0.875720 7.013203 7.768936 19 6 0 2.937661 4.701877 11.323429 20 6 0 0.107753 6.425902 8.697056 21 6 0 -0.142639 6.375310 10.074510 22 6 0 0.779765 5.807952 10.939362 23 6 0 1.975778 5.288830 10.429606 24 6 0 2.242298 5.341845 9.057288 25 6 0 1.310347 5.908280 8.200335 26 6 0 0.058543 9.665426 2.742075 27 6 0 1.172707 9.356777 1.962729 28 6 0 1.261815 9.847909 0.669260 29 6 0 0.281008 10.645959 0.102855 30 6 0 -0.835395 10.960066 0.871444 31 6 0 -0.924255 10.467961 2.162711 32 1 0 4.075269 11.798947 5.903066 33 1 0 0.787110 12.529968 3.453951 34 1 0 0.980998 7.981511 5.302107 35 1 0 -2.195646 8.925366 4.117017 36 1 0 -2.751494 7.049364 8.936266 37 1 0 -1.056522 6.797048 10.478911 38 1 0 0.584899 5.771874 12.005119 39 1 0 3.171413 4.938574 8.670670 40 1 0 1.506002 5.947038 7.135040 41 1 0 1.964444 8.741287 2.369776 42 1 0 0.393627 11.009106 -0.911519 43 1 0 -1.635852 11.580369 0.485832 44 1 0 -0.933732 11.037853 4.901440 45 1 0 -0.172715 10.050778 6.169873 46 1 0 -0.412655 6.478408 3.654120 47 1 0 -2.188549 6.461740 3.609464 48 1 0 -1.281104 7.383874 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824998 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454587 3.842762 5.507817 2.825744 0.000000 6 N 5.983057 5.145352 6.084682 3.062230 1.348069 7 N 7.641360 5.263400 5.407600 4.435005 2.188806 8 N 2.555611 5.213264 7.461663 2.802780 4.380551 9 N 9.344183 12.639825 13.287752 9.062440 10.175852 10 C 7.256673 5.793932 5.982918 4.014400 2.081751 11 C 6.585868 3.959067 5.071975 3.760731 1.345452 12 C 4.073066 2.988922 5.801837 2.416362 1.449382 13 C 4.022419 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978035 5.883035 2.440264 3.839912 15 C 3.722915 3.832246 5.625965 2.926275 5.026779 16 C 1.734530 4.172451 7.185789 2.959169 4.270188 17 C 1.717148 6.250107 9.558297 5.018097 5.937024 18 C 2.539683 6.280592 8.835224 4.121776 5.351788 19 C 8.189206 11.526024 12.383220 8.033192 9.180682 20 C 3.984725 7.574059 9.560233 4.805095 6.063654 21 C 4.697105 8.643149 10.905251 6.122897 7.053177 22 C 6.072067 9.875642 11.720695 7.011841 7.963794 23 C 6.755772 10.156468 11.324562 6.812847 8.006202 24 C 6.293487 9.271613 10.038010 5.661761 7.151278 25 C 4.977501 7.949606 9.082770 4.524154 6.127835 26 C 5.240029 2.369646 3.620210 2.355027 2.963592 27 C 6.417392 3.621397 2.346265 2.649522 3.586781 28 C 7.575366 4.072701 1.343409 4.035244 4.585403 29 C 7.800302 3.615524 2.349150 4.945869 5.056267 30 C 6.866683 2.344419 3.607334 4.794238 4.632934 31 C 5.546925 1.353764 4.062536 3.678431 3.622237 32 H 8.060476 6.868059 6.608920 4.737068 3.123005 33 H 6.736609 3.340919 4.872387 4.247036 2.134494 34 H 4.172161 4.769328 5.748815 0.974185 3.198316 35 H 2.833388 2.248360 6.201316 3.358069 4.124228 36 H 2.453230 7.153049 10.636127 6.081901 6.862663 37 H 4.418206 8.633302 11.409633 6.617718 7.298993 38 H 6.771835 10.729858 12.762330 8.032248 8.812287 39 H 7.120627 9.730663 9.903438 5.851688 7.481913 40 H 4.918035 7.347153 8.085970 3.675500 5.629652 41 H 6.583253 4.511924 2.586328 2.261894 3.715164 42 H 8.832771 4.506222 2.588272 5.988722 6.018593 43 H 7.288765 2.556385 4.508353 5.760336 5.363475 44 H 4.097133 2.295552 6.134621 3.359190 2.079397 45 H 3.530543 3.835709 6.740347 2.707856 2.047267 46 H 4.207390 4.673346 5.547130 2.579950 5.133465 47 H 3.480943 4.402060 6.595000 3.917281 5.940507 48 H 4.618730 3.530191 4.882191 3.304292 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473415 6.435954 0.000000 9 N 9.216375 11.328336 7.629034 0.000000 10 C 1.319504 1.359532 5.760535 10.020639 0.000000 11 C 2.201843 1.320244 5.657543 11.368055 2.088465 12 C 2.434378 3.602291 3.347272 10.005221 3.473904 13 C 3.282044 4.362155 2.970695 10.018699 4.255708 14 C 4.613879 5.856260 2.477868 10.049939 5.710585 15 C 5.707373 6.851358 3.165290 10.352136 6.720538 16 C 4.743015 6.424459 1.301486 8.885932 6.002171 17 C 6.090709 8.070422 2.308050 7.753286 7.407941 18 C 5.294602 7.395850 1.381209 6.860332 6.601800 19 C 8.289409 10.453492 6.488479 1.157837 9.175768 20 C 5.682141 7.908238 2.466498 5.386131 6.914774 21 C 6.598083 8.843918 3.731617 4.830843 7.795129 22 C 7.319678 9.573974 4.876960 3.508104 8.414767 23 C 7.231893 9.452591 5.082731 2.596118 8.233716 24 C 6.405664 8.581777 4.250845 3.508976 7.402366 25 C 5.574990 7.767097 2.869436 4.832544 6.698314 26 C 3.972938 4.258239 4.435560 11.375897 4.570067 27 C 4.316519 4.308024 5.219141 11.591238 4.643502 28 C 5.381820 4.839935 6.567648 12.920569 5.459671 29 C 6.074523 5.303200 7.225237 13.982814 6.140644 30 C 5.835846 5.258897 6.684632 13.812719 6.084575 31 C 4.852362 4.754642 5.348541 12.571409 5.347474 32 H 2.099454 2.151859 6.391937 9.753949 1.080675 33 H 3.230116 2.150396 6.131981 12.297773 3.149647 34 H 3.202221 4.960385 1.985891 8.184143 4.322182 35 H 5.108403 6.104107 3.321249 10.944201 6.143619 36 H 6.966885 8.969701 3.350734 7.705716 8.273201 37 H 6.967478 9.163788 4.068532 5.637037 8.189750 38 H 8.153311 10.391142 5.836390 3.486782 9.220671 39 H 6.658615 8.727939 4.893576 3.488468 7.533809 40 H 5.153425 7.237450 2.520644 5.648570 6.247031 41 H 4.114017 4.384579 4.988236 10.816160 4.448958 42 H 7.011322 6.010300 8.300429 14.993485 6.949081 43 H 6.632548 5.939061 7.431594 14.704122 6.858799 44 H 3.263232 3.972658 4.035479 10.906182 4.128665 45 H 2.518332 4.195767 2.731525 9.136596 3.753642 46 H 5.580330 6.866367 2.969378 9.614869 6.580046 47 H 6.621915 7.852562 3.465360 10.532049 7.697604 48 H 6.029980 6.830427 4.170221 11.310436 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826346 3.914167 2.550839 1.534583 0.000000 16 C 5.434284 2.956697 2.519008 1.506616 2.483365 17 C 7.215653 4.762454 4.811314 3.914166 4.678136 18 C 6.677827 4.354935 4.269544 3.670000 4.344968 19 C 10.407855 8.932802 8.938986 8.923505 9.256204 20 C 7.403218 5.333021 5.288323 4.936963 5.476377 21 C 8.391777 6.365269 6.524838 6.143534 6.766199 22 C 9.277804 7.445280 7.594961 7.343108 7.880551 23 C 9.278739 7.635891 7.630112 7.537703 7.919536 24 C 8.396125 6.804014 6.609778 6.600682 6.860338 25 C 7.412507 5.606902 5.352680 5.237718 5.549621 26 C 3.204914 2.506327 1.524002 2.531156 3.007153 27 C 3.587852 3.567807 2.536758 3.624008 3.676443 28 C 4.217592 4.697864 3.806900 4.769327 4.685504 29 C 4.521867 5.053486 4.347885 5.121481 5.139291 30 C 4.218855 4.367512 3.843107 4.414575 4.681710 31 C 3.563529 3.090530 2.553902 3.112151 3.644763 32 H 3.131930 4.459646 5.181403 6.616774 7.566016 33 H 1.081521 2.857832 3.534895 4.811597 5.839043 34 H 4.335952 2.641025 1.931133 2.514721 3.078172 35 H 4.880571 2.763633 2.165414 1.093049 2.160092 36 H 8.138752 5.719293 5.869335 4.950118 5.679190 37 H 8.627319 6.511695 6.807075 6.303967 7.043395 38 H 10.116593 8.304772 8.554928 8.274620 8.861840 39 H 8.650818 7.269005 6.959422 7.081225 7.203139 40 H 6.859264 5.126728 4.640928 4.613294 4.772155 41 H 3.896894 3.818959 2.739077 3.875383 3.820010 42 H 5.345484 6.098432 5.430804 6.173391 6.108624 43 H 4.874333 5.044108 4.688132 5.085064 5.398929 44 H 2.738728 1.091277 2.188683 2.812191 4.235759 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997287 4.197186 2.769112 2.164536 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787802 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455081 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758550 2.487137 3.722536 1.400321 26 C 3.861078 6.236534 5.759902 10.323070 6.779287 27 C 4.887444 7.253961 6.587901 10.602163 7.421274 28 C 6.137511 8.538923 7.937886 11.949955 8.802699 29 C 6.574839 8.974088 8.561761 12.972709 9.575969 30 C 5.854060 8.178069 7.946997 12.753229 9.093315 31 C 4.505958 6.812647 6.585399 11.492644 7.752480 32 H 6.796835 8.031607 7.134221 9.002382 7.239971 33 H 5.689147 7.595963 7.198528 11.306306 8.075351 34 H 2.495765 4.251788 3.235780 7.130277 3.835121 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817971 2.735473 2.724587 4.588731 2.160623 38 H 6.862045 5.069062 4.649682 2.673029 3.405687 39 H 6.185234 5.879299 4.636431 2.673536 3.405709 40 H 3.775723 4.026682 2.685355 4.598117 2.150420 41 H 4.926011 7.182857 6.340643 9.870759 6.988761 42 H 7.640072 10.040859 9.639958 13.998114 10.649516 43 H 6.487425 8.717775 8.630203 13.626598 9.850527 44 H 3.344546 5.071142 4.942035 9.817037 6.063125 45 H 2.570086 3.922086 3.504010 8.052597 4.427758 46 H 2.756711 4.791861 4.175182 8.555640 5.069988 47 H 2.695437 4.495000 4.396458 9.427641 5.581924 48 H 3.437628 5.711862 5.399779 10.230796 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039275 9.088222 9.051437 7.958898 6.743572 27 C 8.741869 9.660668 9.427679 8.221707 7.128731 28 C 10.123743 11.046657 10.796264 9.572094 8.499419 29 C 10.855958 11.877919 11.756397 10.590663 9.437920 30 C 10.305160 11.424360 11.464034 10.394452 9.156276 31 C 8.941884 10.082111 10.177188 9.156381 7.889046 32 H 8.037881 8.492152 8.202381 7.416405 6.900883 33 H 9.087137 10.060663 10.124563 9.229522 8.163865 34 H 5.159290 6.045122 5.876340 4.760262 3.578615 35 H 6.797746 8.069432 8.394877 7.546075 6.169950 36 H 2.925077 4.245384 5.260860 5.279036 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330701 9.134864 8.768150 7.507079 6.515305 42 H 11.935346 12.947760 12.800229 11.615186 10.482590 43 H 11.012042 12.183279 12.308776 11.288449 10.018295 44 H 7.008979 8.169727 8.489825 7.733223 6.498547 45 H 5.362477 6.454209 6.740734 6.028557 4.845879 46 H 6.426892 7.412565 7.281958 6.126563 4.895085 47 H 6.781596 7.935095 8.076613 7.110933 5.798681 48 H 7.826548 8.927472 8.917204 7.806498 6.524548 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469489 6.254182 7.026254 7.080647 33 H 3.040260 3.527261 3.895291 3.877560 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021551 4.969120 5.020732 4.064975 36 H 7.287529 8.327888 9.606347 10.008032 9.165499 37 H 8.326439 9.167716 10.531462 11.147449 10.472966 38 H 10.061847 10.679262 12.065404 12.865183 12.365002 39 H 8.196421 8.277186 9.579702 10.692807 10.636766 40 H 5.934617 6.204047 7.555311 8.545881 8.357345 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914036 4.965440 4.031946 45 H 3.457134 4.471225 5.688214 6.113003 5.416576 46 H 3.348274 3.695834 4.802789 5.519161 5.292188 47 H 4.008165 4.731915 5.658264 5.991887 5.437160 48 H 2.668163 3.178407 3.939997 4.283138 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950603 4.913424 0.000000 35 H 2.795594 7.125434 4.725425 3.519428 0.000000 36 H 7.804271 8.852318 8.521415 5.292212 5.201299 37 H 9.091329 8.502507 9.252859 5.688035 6.804486 38 H 11.009258 9.259770 10.901156 7.068929 8.938574 39 H 9.471121 7.452603 9.514637 5.040297 8.089226 40 H 7.146254 6.508742 7.576423 2.788252 5.628596 41 H 3.371775 5.127280 4.112866 3.184806 4.515871 42 H 3.388295 7.785685 4.639524 6.936893 6.027643 43 H 2.134419 7.874712 3.947431 6.557147 4.532980 44 H 2.797410 5.164553 2.698690 3.628767 2.582701 45 H 4.098317 4.601374 3.800510 2.523081 3.094030 46 H 4.289822 7.314872 6.172592 2.630104 3.062831 47 H 4.443123 8.542939 6.760335 3.901382 2.515375 48 H 3.113504 7.776561 5.645935 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305720 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293393 4.959748 4.301510 0.000000 40 H 4.752453 4.297735 4.959514 2.479668 0.000000 41 H 8.259629 8.869294 10.176463 7.457792 5.543080 42 H 11.070239 12.230546 13.939322 11.678432 9.571259 43 H 9.653211 11.094025 13.090619 11.585111 9.263780 44 H 5.957526 7.007687 8.972125 8.261991 6.071051 45 H 4.828200 5.471351 7.275513 6.600894 4.537656 46 H 5.804930 6.862497 8.439993 6.354714 4.010037 47 H 5.388602 6.970166 8.868763 7.527618 5.132671 48 H 6.710717 8.106130 9.919334 8.072248 5.681537 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962651 4.503875 0.000000 45 H 4.552248 7.168350 6.065372 1.778310 0.000000 46 H 3.524310 6.482467 6.128969 4.755614 4.375890 47 H 4.896990 6.912702 6.021869 4.917782 4.847730 48 H 3.518082 5.185986 4.624892 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118457314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000020 -0.000016 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000039 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1361 734. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000213 -0.000003365 -0.000001579 2 9 -0.000001062 -0.000001402 -0.000000268 3 9 0.000001223 0.000003304 0.000001074 4 8 0.000000403 0.000000806 0.000000339 5 7 -0.000002409 0.000000878 0.000000817 6 7 -0.000002017 0.000001395 0.000001578 7 7 -0.000003461 0.000002250 0.000002044 8 7 0.000000692 -0.000001024 -0.000000709 9 7 0.000001246 0.000001144 0.000000157 10 6 -0.000002792 0.000002584 0.000001879 11 6 -0.000002455 0.000001570 0.000001353 12 6 -0.000001636 -0.000000459 0.000000316 13 6 -0.000000007 0.000000094 0.000000034 14 6 0.000000669 -0.000001199 -0.000000633 15 6 0.000001966 -0.000000951 -0.000001056 16 6 0.000000071 -0.000001551 -0.000001094 17 6 0.000000244 -0.000002769 -0.000001302 18 6 0.000000352 -0.000001870 -0.000000511 19 6 0.000001194 0.000000722 0.000000042 20 6 0.000000654 -0.000001043 -0.000000713 21 6 0.000000114 -0.000001694 -0.000000891 22 6 0.000000283 -0.000000999 -0.000000544 23 6 0.000000867 0.000000100 -0.000000186 24 6 0.000001314 0.000000667 -0.000000263 25 6 0.000001196 0.000000182 -0.000000267 26 6 0.000000076 0.000000445 0.000000164 27 6 0.000000610 0.000001710 0.000000569 28 6 0.000000710 0.000002106 0.000000738 29 6 0.000000217 0.000001399 0.000000509 30 6 -0.000000360 0.000000200 0.000000181 31 6 -0.000000395 -0.000000261 0.000000095 32 1 -0.000003096 0.000003189 0.000002359 33 1 -0.000002710 0.000000887 0.000001325 34 1 0.000000666 0.000000713 0.000000059 35 1 0.000000228 -0.000001792 -0.000000831 36 1 0.000000007 -0.000003654 -0.000001583 37 1 -0.000000402 -0.000002516 -0.000001006 38 1 -0.000000059 -0.000001507 -0.000000642 39 1 0.000001916 0.000001554 0.000000134 40 1 0.000001586 0.000000521 -0.000000260 41 1 0.000001008 0.000002312 0.000000708 42 1 0.000000280 0.000001776 0.000000709 43 1 -0.000000798 -0.000000398 0.000000067 44 1 -0.000001991 -0.000000948 0.000000167 45 1 -0.000001608 -0.000000608 0.000000261 46 1 0.000002500 -0.000000158 -0.000000869 47 1 0.000002546 -0.000001726 -0.000001537 48 1 0.000002207 -0.000000613 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000121 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= -8.05D-11 DEPred=-5.30D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.95601351D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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0.00000 -3.14102 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-7.276943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.944629 6.662049 2 9 0 -2.015810 10.801270 2.890763 3 9 0 2.345753 9.537574 -0.061185 4 8 0 1.107315 8.410644 4.436707 5 7 0 1.135632 11.166858 5.059075 6 7 0 2.179993 10.896506 5.867475 7 7 0 2.709436 12.546123 4.417483 8 7 0 -0.482219 7.355785 6.490055 9 7 0 3.711443 4.228808 12.043193 10 6 0 3.096575 11.747769 5.447571 11 6 0 1.470223 12.146307 4.199441 12 6 0 -0.086485 10.391525 5.136534 13 6 0 -0.045266 9.172138 4.180296 14 6 0 -1.329627 8.305965 4.364292 15 6 0 -1.301501 7.077255 3.445367 16 6 0 -1.462136 7.859052 5.796982 17 6 0 -2.194845 7.254628 8.034005 18 6 0 -0.875710 7.013217 7.768942 19 6 0 2.937644 4.701809 11.323407 20 6 0 0.107757 6.425899 8.697055 21 6 0 -0.142592 6.375384 10.074520 22 6 0 0.779805 5.808005 10.939366 23 6 0 1.975768 5.288785 10.429592 24 6 0 2.242246 5.341724 9.057262 25 6 0 1.310303 5.908181 8.200316 26 6 0 0.058551 9.665425 2.742077 27 6 0 1.172728 9.356790 1.962743 28 6 0 1.261839 9.847916 0.669272 29 6 0 0.281024 10.645948 0.102854 30 6 0 -0.835391 10.960040 0.871431 31 6 0 -0.924254 10.467941 2.162700 32 1 0 4.075225 11.799022 5.903066 33 1 0 0.787054 12.529997 3.453954 34 1 0 0.981008 7.981527 5.302120 35 1 0 -2.195639 8.925341 4.117002 36 1 0 -2.751466 7.049438 8.936294 37 1 0 -1.056435 6.797201 10.478932 38 1 0 0.584974 5.771987 12.005131 39 1 0 3.171322 4.938377 8.670631 40 1 0 1.505922 5.946881 7.135012 41 1 0 1.964471 8.741315 2.369801 42 1 0 0.393647 11.009090 -0.911521 43 1 0 -1.635855 11.580328 0.485810 44 1 0 -0.933763 11.037846 4.901430 45 1 0 -0.172738 10.050792 6.169873 46 1 0 -0.412611 6.478403 3.654144 47 1 0 -2.188504 6.461712 3.609467 48 1 0 -1.281057 7.383848 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824974 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662369 4.225984 4.799451 0.000000 5 N 5.454538 3.842761 5.507814 2.825749 0.000000 6 N 5.983013 5.145352 6.084668 3.062229 1.348070 7 N 7.641310 5.263396 5.407597 4.435013 2.188806 8 N 2.555611 5.213269 7.461661 2.802782 4.380573 9 N 9.344181 12.639844 13.287742 9.062443 10.175915 10 C 7.256627 5.793929 5.982900 4.014400 2.081751 11 C 6.585817 3.959064 5.071979 3.760740 1.345452 12 C 4.073018 2.988925 5.801836 2.416362 1.449382 13 C 4.022400 2.863566 4.882691 1.405013 2.479048 14 C 2.842274 2.978033 5.883037 2.440264 3.839913 15 C 3.722946 3.832246 5.625970 2.926274 5.026780 16 C 1.734530 4.172446 7.185790 2.959169 4.270185 17 C 1.717148 6.250092 9.558293 5.018086 5.936988 18 C 2.539682 6.280589 8.835218 4.121769 5.351785 19 C 8.189203 11.526041 12.383210 8.033194 9.180739 20 C 3.984724 7.574064 9.560226 4.805091 6.063672 21 C 4.697107 8.643135 10.905220 6.122866 7.053139 22 C 6.072069 9.875635 11.720666 7.011816 7.963777 23 C 6.755769 10.156482 11.324553 6.812847 8.006249 24 C 6.293481 9.271645 10.038025 5.661791 7.151383 25 C 4.977495 7.949635 9.082789 4.524189 6.127935 26 C 5.240015 2.369647 3.620210 2.355026 2.963592 27 C 6.417386 3.621397 2.346265 2.649522 3.586780 28 C 7.575361 4.072701 1.343409 4.035244 4.585401 29 C 7.800293 3.615523 2.349150 4.945869 5.056266 30 C 6.866670 2.344419 3.607334 4.794238 4.632932 31 C 5.546908 1.353765 4.062535 3.678431 3.622237 32 H 8.060433 6.868056 6.608897 4.737067 3.123006 33 H 6.736557 3.340917 4.872407 4.247050 2.134494 34 H 4.172151 4.769330 5.748814 0.974184 3.198330 35 H 2.833386 2.248356 6.201316 3.358069 4.124229 36 H 2.453233 7.153033 10.636122 6.081888 6.862617 37 H 4.418212 8.633265 11.409583 6.617665 7.298898 38 H 6.771839 10.729840 12.762287 8.032210 8.812239 39 H 7.120620 9.730711 9.903474 5.851742 7.482069 40 H 4.918023 7.347199 8.086015 3.675577 5.629812 41 H 6.583249 4.511924 2.586329 2.261893 3.715161 42 H 8.832764 4.506222 2.588271 5.988721 6.018591 43 H 7.288748 2.556384 4.508353 5.760335 5.363473 44 H 4.097076 2.295555 6.134622 3.359190 2.079396 45 H 3.530488 3.835713 6.740346 2.707856 2.047268 46 H 4.207418 4.673347 5.547140 2.579949 5.133468 47 H 3.480993 4.402058 6.595006 3.917280 5.940508 48 H 4.618759 3.530194 4.882194 3.304288 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473442 6.435979 0.000000 9 N 9.216454 11.328424 7.629032 0.000000 10 C 1.319505 1.359532 5.760561 10.020732 0.000000 11 C 2.201843 1.320244 5.657565 11.368127 2.088465 12 C 2.434379 3.602290 3.347289 10.005262 3.473904 13 C 3.282042 4.362157 2.970699 10.018709 4.255706 14 C 4.613881 5.856261 2.477865 10.049932 5.710585 15 C 5.707371 6.851361 3.165269 10.352095 6.720536 16 C 4.743015 6.424458 1.301486 8.885930 6.002171 17 C 6.090675 8.070385 2.308051 7.753284 7.407907 18 C 5.294603 7.395849 1.381209 6.860330 6.601802 19 C 8.289481 10.453570 6.488477 1.157837 9.175853 20 C 5.682166 7.908262 2.466497 5.386130 6.914802 21 C 6.598043 8.843876 3.731611 4.830843 7.795087 22 C 7.319661 9.573957 4.876955 3.508105 8.414751 23 C 7.231954 9.452655 5.082729 2.596118 8.233786 24 C 6.405796 8.581910 4.250847 3.508975 7.402511 25 C 5.575114 7.767218 2.869440 4.832543 6.698445 26 C 3.972932 4.258238 4.435562 11.375903 4.570060 27 C 4.316508 4.308023 5.219140 11.591236 4.643490 28 C 5.381809 4.839932 6.567646 12.920566 5.459656 29 C 6.074514 5.303195 7.225237 13.982816 6.140630 30 C 5.835840 5.258892 6.684633 13.812728 6.084565 31 C 4.852358 4.754639 5.348543 12.571421 5.347468 32 H 2.099454 2.151859 6.391964 9.754057 1.080675 33 H 3.230117 2.150395 6.132000 12.297837 3.149647 34 H 3.202233 4.960401 1.985894 8.184146 4.322194 35 H 5.108405 6.104106 3.321250 10.944202 6.143619 36 H 6.966841 8.969651 3.350734 7.705710 8.273155 37 H 6.967374 9.163680 4.068522 5.637039 8.189640 38 H 8.153257 10.391085 5.836384 3.486783 9.220613 39 H 6.658808 8.728139 4.893581 3.488466 7.534025 40 H 5.153621 7.237637 2.520651 5.648570 6.247234 41 H 4.114003 4.384579 4.988234 10.816152 4.448943 42 H 7.011312 6.010294 8.300428 14.993486 6.949066 43 H 6.632543 5.939054 7.431595 14.704134 6.858790 44 H 3.263234 3.972656 4.035492 10.906224 4.128666 45 H 2.518336 4.195768 2.731548 9.136643 3.753646 46 H 5.580328 6.866374 2.969350 9.614814 6.580045 47 H 6.621915 7.852564 3.465338 10.531998 7.697603 48 H 6.029976 6.830429 4.170203 11.310393 6.892923 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826351 3.914167 2.550839 1.534582 0.000000 16 C 5.434281 2.956692 2.519005 1.506616 2.483365 17 C 7.215616 4.762420 4.811300 3.914167 4.678153 18 C 6.677824 4.354929 4.269538 3.669997 4.344962 19 C 10.407918 8.932840 8.938995 8.923499 9.256165 20 C 7.403237 5.333032 5.288323 4.936959 5.476358 21 C 8.391738 6.365237 6.524813 6.143525 6.766192 22 C 9.277787 7.445265 7.594943 7.343099 7.880536 23 C 9.278791 7.635922 7.630119 7.537697 7.919502 24 C 8.396237 6.804086 6.609810 6.600680 6.860290 25 C 7.412610 5.606974 5.352714 5.237718 5.549576 26 C 3.204918 2.506328 1.524002 2.531156 3.007156 27 C 3.587857 3.567806 2.536758 3.624010 3.676447 28 C 4.217596 4.697864 3.806901 4.769328 4.685508 29 C 4.521868 5.053487 4.347886 5.121481 5.139295 30 C 4.218854 4.367514 3.843107 4.414573 4.681712 31 C 3.563530 3.090532 2.553903 3.112149 3.644764 32 H 3.131930 4.459646 5.181400 6.616774 7.566013 33 H 1.081521 2.857832 3.534904 4.811600 5.839052 34 H 4.335968 2.641032 1.931135 2.514720 3.078163 35 H 4.880569 2.763634 2.165414 1.093049 2.160093 36 H 8.138704 5.719253 5.869318 4.950120 5.679212 37 H 8.627220 6.511619 6.807026 6.303953 7.043402 38 H 10.116542 8.304734 8.554898 8.274610 8.861832 39 H 8.650984 7.269111 6.959475 7.081226 7.203078 40 H 6.859426 5.126844 4.640993 4.613297 4.772091 41 H 3.896900 3.818956 2.739077 3.875385 3.820015 42 H 5.345484 6.098433 5.430804 6.173391 6.108628 43 H 4.874331 5.044109 4.688132 5.085062 5.398930 44 H 2.738726 1.091277 2.188682 2.812188 4.235757 45 H 3.312567 1.091479 2.178692 2.764586 4.187954 46 H 5.997294 4.197185 2.769113 2.164535 1.091942 47 H 6.785939 4.711035 3.502245 2.169954 1.092060 48 H 5.787807 4.239954 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702499 0.000000 20 C 3.595681 2.535430 1.474295 4.228293 0.000000 21 C 4.715909 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315578 5.195901 4.264230 1.438281 2.790013 24 C 5.539748 4.939031 3.765011 2.455297 2.420997 25 C 4.155518 3.758542 2.487135 3.722535 1.400321 26 C 3.861077 6.236524 5.759897 10.323075 6.779286 27 C 4.887444 7.253954 6.587895 10.602160 7.421270 28 C 6.137510 8.538917 7.937881 11.949952 8.802694 29 C 6.574837 8.974081 8.561756 12.972711 9.575966 30 C 5.854057 8.178059 7.946992 12.753237 9.093314 31 C 4.505954 6.812635 6.585394 11.492654 7.752481 32 H 6.796836 8.031574 7.134225 9.002478 7.240002 33 H 5.689143 7.595926 7.198524 11.306363 8.075368 34 H 2.495764 4.251778 3.235774 7.130278 3.835118 35 H 2.120692 4.258427 4.328406 9.804137 5.703485 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817964 2.735486 2.724586 4.588733 2.160623 38 H 6.862041 5.069069 4.649683 2.673029 3.405686 39 H 6.185235 5.879291 4.636429 2.673535 3.405708 40 H 3.775724 4.026669 2.685351 4.598117 2.150419 41 H 4.926012 7.182851 6.340636 9.870752 6.988754 42 H 7.640071 10.040852 9.639953 13.998113 10.649513 43 H 6.487420 8.717764 8.630199 13.626608 9.850527 44 H 3.344536 5.071104 4.942027 9.817075 6.063134 45 H 2.570081 3.922045 3.504005 8.052640 4.427774 46 H 2.756710 4.791875 4.175171 8.555588 5.069961 47 H 2.695439 4.495029 4.396455 9.427594 5.581904 48 H 3.437629 5.711878 5.399772 10.230756 6.521883 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039250 9.088203 9.051441 7.958924 6.743600 27 C 8.741840 9.660642 9.427676 8.221729 7.128755 28 C 10.123715 11.046632 10.796260 9.572113 8.499441 29 C 10.855933 11.877898 11.756397 10.590685 9.437942 30 C 10.305139 11.424344 11.464039 10.394477 9.156301 31 C 8.941863 10.082097 10.177195 9.156408 7.889073 32 H 8.037839 8.492137 8.202460 7.416567 6.901026 33 H 9.087100 10.060646 10.124609 9.229621 8.163956 34 H 5.159261 6.045099 5.876340 4.760291 3.578651 35 H 6.797743 8.069430 8.394878 7.546079 6.169955 36 H 2.925087 4.245389 5.260853 5.279023 4.282768 37 H 1.084706 2.135951 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150606 40 H 3.397341 3.875518 3.392360 2.145561 1.083807 41 H 8.330669 9.134833 8.768143 7.507098 6.515328 42 H 11.935321 12.947738 12.800228 11.615205 10.482610 43 H 11.012023 12.183266 12.308783 11.288474 10.018319 44 H 7.008949 8.169714 8.489856 7.733291 6.498612 45 H 5.362444 6.454196 6.740771 6.028639 4.845961 46 H 6.426878 7.412540 7.281912 6.126499 4.895025 47 H 6.781602 7.935087 8.076572 7.110864 5.798616 48 H 7.826539 8.927455 8.917169 7.806451 6.524506 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538750 5.469473 6.254163 7.026237 7.080635 33 H 3.040272 3.527279 3.895310 3.877574 3.430236 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742173 4.021551 4.969119 5.020730 4.064972 36 H 7.287517 8.327880 9.606340 10.008024 9.165488 37 H 8.326393 9.167667 10.531414 11.147405 10.472925 38 H 10.061816 10.679223 12.065366 12.865149 12.364975 39 H 8.196467 8.277228 9.579742 10.692847 10.636808 40 H 5.934671 6.204100 7.555359 8.545926 8.357389 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744272 3.987371 4.914038 4.965443 4.031950 45 H 3.457135 4.471225 5.688214 6.113004 5.416579 46 H 3.348278 3.695841 4.802797 5.519168 5.292192 47 H 4.008166 4.731919 5.658268 5.991889 5.437160 48 H 2.668165 3.178410 3.940001 4.283142 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384114 0.000000 33 H 2.974557 4.164678 0.000000 34 H 4.434889 4.950615 4.913442 0.000000 35 H 2.795591 7.125434 4.725424 3.519428 0.000000 36 H 7.804258 8.852273 8.521367 5.292199 5.201301 37 H 9.091288 8.502393 9.252767 5.687985 6.804478 38 H 11.009233 9.259708 10.901108 7.068894 8.938570 39 H 9.471166 7.452845 9.514785 5.040348 8.089234 40 H 7.146302 6.508960 7.576567 2.788335 5.628603 41 H 3.371774 5.127262 4.112883 3.184804 4.515871 42 H 3.388295 7.785667 4.639537 6.936892 6.027641 43 H 2.134418 7.874702 3.947434 6.557148 4.532976 44 H 2.797414 5.164555 2.698686 3.628772 2.582699 45 H 4.098320 4.601378 3.800509 2.523089 3.094034 46 H 4.289825 7.314869 6.172605 2.630091 3.062831 47 H 4.443122 8.542937 6.760341 3.901374 2.515375 48 H 3.113506 7.776554 5.645947 3.729994 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305751 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293376 4.959749 4.301511 0.000000 40 H 4.752432 4.297734 4.959515 2.479670 0.000000 41 H 8.259621 8.869242 10.176419 7.457834 5.543136 42 H 11.070232 12.230501 13.939288 11.678470 9.571301 43 H 9.653199 11.093986 13.090595 11.585153 9.263821 44 H 5.957481 7.007614 8.972091 8.262090 6.071151 45 H 4.828152 5.471267 7.275475 6.601009 4.537783 46 H 5.804950 6.862498 8.439976 6.354636 4.009954 47 H 5.388639 6.970199 8.868769 7.527527 5.132573 48 H 6.710738 8.106133 9.919323 8.072190 5.681480 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481401 5.962654 4.503878 0.000000 45 H 4.552245 7.168351 6.065374 1.778309 0.000000 46 H 3.524319 6.482474 6.128972 4.755612 4.375888 47 H 4.896996 6.912705 6.021867 4.917779 4.847730 48 H 3.518084 5.185990 4.624895 4.443378 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116842032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 0.000024 -0.000030 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2038 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000103 -0.000003275 -0.000001418 2 9 -0.000000919 -0.000001457 -0.000000298 3 9 0.000001331 0.000003250 0.000001009 4 8 0.000000617 0.000001093 -0.000000038 5 7 -0.000001763 0.000000704 0.000001138 6 7 -0.000002236 0.000001046 0.000000666 7 7 -0.000002615 0.000001839 0.000001466 8 7 0.000000380 -0.000000964 -0.000000541 9 7 0.000001163 0.000001275 0.000000101 10 6 -0.000003426 0.000003199 0.000002742 11 6 -0.000002893 0.000001602 0.000001794 12 6 -0.000001856 -0.000000220 0.000000460 13 6 0.000000055 -0.000000018 -0.000000267 14 6 0.000000397 -0.000001408 -0.000000747 15 6 0.000002150 -0.000000792 -0.000001045 16 6 0.000000877 -0.000001640 -0.000000837 17 6 0.000000179 -0.000002947 -0.000001529 18 6 0.000000462 -0.000001755 -0.000000697 19 6 0.000001237 0.000000613 0.000000094 20 6 0.000000717 -0.000001092 -0.000000749 21 6 0.000000127 -0.000001765 -0.000000773 22 6 0.000000344 -0.000001119 -0.000000632 23 6 0.000000879 0.000000154 -0.000000489 24 6 0.000001577 0.000000599 0.000000286 25 6 0.000001032 0.000000331 -0.000000301 26 6 -0.000000102 0.000000516 0.000000387 27 6 0.000000697 0.000001751 0.000000420 28 6 0.000000595 0.000002136 0.000000915 29 6 0.000000253 0.000001340 0.000000532 30 6 -0.000000389 0.000000223 0.000000173 31 6 -0.000000492 -0.000000096 0.000000225 32 1 -0.000003071 0.000003174 0.000002259 33 1 -0.000002871 0.000000871 0.000001162 34 1 0.000000452 0.000000529 0.000000381 35 1 0.000000178 -0.000001705 -0.000000863 36 1 -0.000000104 -0.000003576 -0.000001657 37 1 -0.000000414 -0.000002662 -0.000001011 38 1 -0.000000106 -0.000001565 -0.000000651 39 1 0.000001870 0.000001682 0.000000130 40 1 0.000001663 0.000000574 -0.000000245 41 1 0.000001032 0.000002257 0.000000642 42 1 0.000000241 0.000001786 0.000000690 43 1 -0.000000721 -0.000000406 0.000000026 44 1 -0.000002054 -0.000000904 0.000000135 45 1 -0.000001499 -0.000000661 0.000000210 46 1 0.000002487 -0.000000192 -0.000000834 47 1 0.000002491 -0.000001751 -0.000001530 48 1 0.000002148 -0.000000574 -0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000108 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= 4.73D-11 DEPred=-7.28D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.22275749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50831 0.49169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 0.00000 1.93225 A19 1.91829 0.00000 -0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15901 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 -0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 -0.00000 0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 0.00000 2.09799 A53 2.07976 -0.00000 -0.00000 0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 -0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 -0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 -0.00000 0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D2 3.12110 -0.00000 -0.00001 0.00000 -0.00000 3.12110 D3 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11211 -0.00000 -0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 0.00000 -0.00000 -0.00000 -0.00001 1.22661 D6 -0.89397 -0.00000 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D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.516501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.944605 6.662042 2 9 0 -2.015806 10.801280 2.890773 3 9 0 2.345742 9.537572 -0.061193 4 8 0 1.107309 8.410630 4.436698 5 7 0 1.135648 11.166842 5.059071 6 7 0 2.180008 10.896485 5.867471 7 7 0 2.709459 12.546099 4.417479 8 7 0 -0.482221 7.355790 6.490058 9 7 0 3.711453 4.228847 12.043208 10 6 0 3.096593 11.747747 5.447570 11 6 0 1.470243 12.146290 4.199438 12 6 0 -0.086474 10.391518 5.136534 13 6 0 -0.045267 9.172133 4.180293 14 6 0 -1.329634 8.305969 4.364293 15 6 0 -1.301523 7.077263 3.445362 16 6 0 -1.462140 7.859051 5.796982 17 6 0 -2.194853 7.254605 8.033997 18 6 0 -0.875715 7.013211 7.768940 19 6 0 2.937652 4.701839 11.323417 20 6 0 0.107756 6.425900 8.697056 21 6 0 -0.142612 6.375352 10.074517 22 6 0 0.779788 5.807983 10.939365 23 6 0 1.975772 5.288804 10.429599 24 6 0 2.242268 5.341776 9.057274 25 6 0 1.310322 5.908224 8.200325 26 6 0 0.058548 9.665424 2.742076 27 6 0 1.172721 9.356786 1.962738 28 6 0 1.261832 9.847917 0.669268 29 6 0 0.281019 10.645956 0.102856 30 6 0 -0.835392 10.960051 0.871438 31 6 0 -0.924254 10.467948 2.162705 32 1 0 4.075243 11.798995 5.903065 33 1 0 0.787076 12.529981 3.453950 34 1 0 0.981004 7.981519 5.302115 35 1 0 -2.195642 8.925354 4.117010 36 1 0 -2.751478 7.049407 8.936283 37 1 0 -1.056472 6.797135 10.478923 38 1 0 0.584943 5.771939 12.005126 39 1 0 3.171361 4.938461 8.670648 40 1 0 1.505957 5.946949 7.135025 41 1 0 1.964462 8.741305 2.369791 42 1 0 0.393641 11.009102 -0.911518 43 1 0 -1.635853 11.580346 0.485821 44 1 0 -0.933748 11.037846 4.901433 45 1 0 -0.172724 10.050784 6.169872 46 1 0 -0.412637 6.478403 3.654130 47 1 0 -2.188531 6.461727 3.609465 48 1 0 -1.281083 7.383861 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824983 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454561 3.842761 5.507808 2.825748 0.000000 6 N 5.983035 5.145352 6.084667 3.062232 1.348069 7 N 7.641333 5.263397 5.407590 4.435015 2.188806 8 N 2.555611 5.213265 7.461664 2.802781 4.380564 9 N 9.344183 12.639835 13.287748 9.062442 10.175888 10 C 7.256649 5.793931 5.982902 4.014406 2.081751 11 C 6.585840 3.959065 5.071970 3.760740 1.345452 12 C 4.073040 2.988924 5.801833 2.416362 1.449382 13 C 4.022408 2.863565 4.882691 1.405014 2.479047 14 C 2.842273 2.978031 5.883040 2.440264 3.839912 15 C 3.722931 3.832241 5.625975 2.926276 5.026780 16 C 1.734530 4.172446 7.185792 2.959169 4.270187 17 C 1.717148 6.250097 9.558297 5.018090 5.937004 18 C 2.539682 6.280588 8.835223 4.121772 5.351787 19 C 8.189205 11.526032 12.383216 8.033193 9.180715 20 C 3.984725 7.574060 9.560231 4.805093 6.063665 21 C 4.697107 8.643140 10.905235 6.122880 7.053157 22 C 6.072069 9.875636 11.720679 7.011827 7.963785 23 C 6.755771 10.156475 11.324558 6.812847 8.006229 24 C 6.293484 9.271630 10.038020 5.661777 7.151338 25 C 4.977498 7.949621 9.082783 4.524173 6.127892 26 C 5.240022 2.369646 3.620210 2.355026 2.963590 27 C 6.417390 3.621397 2.346265 2.649522 3.586775 28 C 7.575365 4.072701 1.343409 4.035244 4.585396 29 C 7.800298 3.615524 2.349150 4.945869 5.056261 30 C 6.866676 2.344419 3.607334 4.794238 4.632929 31 C 5.546915 1.353764 4.062536 3.678430 3.622235 32 H 8.060455 6.868058 6.608902 4.737075 3.123005 33 H 6.736579 3.340917 4.872390 4.247045 2.134494 34 H 4.172156 4.769328 5.748815 0.974185 3.198323 35 H 2.833386 2.248354 6.201319 3.358069 4.124226 36 H 2.453231 7.153037 10.636126 6.081894 6.862637 37 H 4.418211 8.633280 11.409606 6.617689 7.298940 38 H 6.771838 10.729846 12.762306 8.032227 8.812261 39 H 7.120623 9.730689 9.903460 5.851718 7.482001 40 H 4.918028 7.347177 8.085998 3.675542 5.629742 41 H 6.583253 4.511924 2.586329 2.261894 3.715157 42 H 8.832768 4.506222 2.588271 5.988722 6.018586 43 H 7.288755 2.556385 4.508353 5.760336 5.363471 44 H 4.097101 2.295554 6.134618 3.359190 2.079397 45 H 3.530514 3.835712 6.740344 2.707856 2.047267 46 H 4.207404 4.673343 5.547143 2.579952 5.133469 47 H 3.480969 4.402053 6.595011 3.917282 5.940508 48 H 4.618744 3.530186 4.882201 3.304291 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473432 6.435970 0.000000 9 N 9.216422 11.328390 7.629033 0.000000 10 C 1.319505 1.359532 5.760553 10.020696 0.000000 11 C 2.201843 1.320244 5.657556 11.368097 2.088464 12 C 2.434379 3.602291 3.347281 10.005244 3.473905 13 C 3.282044 4.362158 2.970697 10.018705 4.255710 14 C 4.613881 5.856262 2.477867 10.049936 5.710587 15 C 5.707375 6.851362 3.165281 10.352118 6.720542 16 C 4.743017 6.424460 1.301486 8.885931 6.002174 17 C 6.090692 8.070402 2.308050 7.753286 7.407923 18 C 5.294605 7.395851 1.381209 6.860332 6.601804 19 C 8.289452 10.453539 6.488479 1.157837 9.175820 20 C 5.682157 7.908254 2.466498 5.386131 6.914793 21 C 6.598063 8.843896 3.731614 4.830843 7.795108 22 C 7.319671 9.573967 4.876957 3.508104 8.414761 23 C 7.231930 9.452630 5.082731 2.596118 8.233759 24 C 6.405741 8.581855 4.250847 3.508976 7.402452 25 C 5.575062 7.767168 2.869438 4.832544 6.698392 26 C 3.972933 4.258239 4.435561 11.375901 4.570064 27 C 4.316508 4.308020 5.219142 11.591237 4.643494 28 C 5.381808 4.839928 6.567648 12.920568 5.459659 29 C 6.074513 5.303191 7.225238 13.982816 6.140632 30 C 5.835840 5.258890 6.684633 13.812724 6.084567 31 C 4.852358 4.754639 5.348542 12.571416 5.347470 32 H 2.099454 2.151859 6.391957 9.754016 1.080675 33 H 3.230116 2.150396 6.131991 12.297811 3.149647 34 H 3.202228 4.960397 1.985893 8.184145 4.322193 35 H 5.108403 6.104104 3.321249 10.944202 6.143618 36 H 6.966862 8.969673 3.350733 7.705714 8.273176 37 H 6.967422 9.163729 4.068527 5.637038 8.189690 38 H 8.153283 10.391112 5.836387 3.486782 9.220641 39 H 6.658726 8.728056 4.893579 3.488468 7.533936 40 H 5.153537 7.237559 2.520648 5.648570 6.247150 41 H 4.114004 4.384576 4.988237 10.816157 4.448948 42 H 7.011311 6.010289 8.300430 14.993486 6.949067 43 H 6.632542 5.939053 7.431594 14.704129 6.858792 44 H 3.263233 3.972656 4.035485 10.906205 4.128665 45 H 2.518334 4.195767 2.731538 9.136622 3.753643 46 H 5.580335 6.866376 2.969366 9.614845 6.580054 47 H 6.621918 7.852565 3.465351 10.532027 7.697608 48 H 6.029979 6.830430 4.170213 11.310417 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519006 1.506616 2.483365 17 C 7.215632 4.762434 4.811306 3.914167 4.678147 18 C 6.677826 4.354931 4.269540 3.669999 4.344967 19 C 10.407893 8.932823 8.938991 8.923503 9.256187 20 C 7.403229 5.333027 5.288323 4.936961 5.476370 21 C 8.391756 6.365251 6.524824 6.143530 6.766198 22 C 9.277795 7.445271 7.594951 7.343104 7.880546 23 C 9.278770 7.635908 7.630116 7.537701 7.919521 24 C 8.396190 6.804054 6.609796 6.600682 6.860315 25 C 7.412566 5.606941 5.352699 5.237719 5.549600 26 C 3.204915 2.506327 1.524001 2.531156 3.007155 27 C 3.587851 3.567804 2.536758 3.624012 3.676450 28 C 4.217588 4.697861 3.806900 4.769330 4.685511 29 C 4.521862 5.053484 4.347885 5.121482 5.139295 30 C 4.218850 4.367511 3.843107 4.414574 4.681710 31 C 3.563527 3.090530 2.553902 3.112149 3.644762 32 H 3.131930 4.459647 5.181405 6.616777 7.566021 33 H 1.081521 2.857831 3.534899 4.811596 5.839046 34 H 4.335962 2.641028 1.931134 2.514722 3.078171 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138725 5.719269 5.869325 4.950119 5.679203 37 H 8.627264 6.511652 6.807048 6.303959 7.043401 38 H 10.116565 8.304750 8.554911 8.274615 8.861839 39 H 8.650914 7.269064 6.959451 7.081226 7.203109 40 H 6.859356 5.126792 4.640964 4.613297 4.772123 41 H 3.896894 3.818955 2.739077 3.875387 3.820020 42 H 5.345478 6.098430 5.430804 6.173393 6.108629 43 H 4.874328 5.044107 4.688131 5.085062 5.398928 44 H 2.738726 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764586 4.187955 46 H 5.997294 4.197187 2.769113 2.164536 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787805 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236528 5.759899 10.323073 6.779286 27 C 4.887446 7.253958 6.587899 10.602162 7.421273 28 C 6.137512 8.538921 7.937884 11.949954 8.802697 29 C 6.574839 8.974084 8.561758 12.972710 9.575968 30 C 5.854058 8.178063 7.946994 12.753233 9.093314 31 C 4.505955 6.812640 6.585396 11.492649 7.752480 32 H 6.796839 8.031591 7.134228 9.002442 7.239993 33 H 5.689144 7.595941 7.198525 11.306339 8.075360 34 H 2.495765 4.251783 3.235777 7.130278 3.835119 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775723 4.026675 2.685353 4.598118 2.150419 41 H 4.926014 7.182856 6.340641 9.870756 6.988759 42 H 7.640072 10.040855 9.639956 13.998114 10.649515 43 H 6.487422 8.717768 8.630200 13.626603 9.850526 44 H 3.344540 5.071120 4.942030 9.817057 6.063129 45 H 2.570084 3.922063 3.504007 8.052620 4.427766 46 H 2.756711 4.791870 4.175179 8.555617 5.069977 47 H 2.695438 4.495018 4.396460 9.427620 5.581918 48 H 3.437629 5.711872 5.399777 10.230778 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088211 9.051439 7.958913 6.743587 27 C 8.741853 9.660654 9.427677 8.221720 7.128745 28 C 10.123728 11.046643 10.796262 9.572106 8.499433 29 C 10.855944 11.877907 11.756397 10.590676 9.437933 30 C 10.305148 11.424350 11.464037 10.394466 9.156290 31 C 8.941872 10.082103 10.177191 9.156396 7.889060 32 H 8.037861 8.492148 8.202431 7.416503 6.900969 33 H 9.087116 10.060654 10.124590 9.229578 8.163917 34 H 5.159274 6.045109 5.876340 4.760279 3.578635 35 H 6.797744 8.069431 8.394878 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134848 8.768147 7.507091 6.515319 42 H 11.935332 12.947748 12.800229 11.615198 10.482602 43 H 11.012030 12.183271 12.308780 11.288463 10.018308 44 H 7.008962 8.169719 8.489842 7.733260 6.498582 45 H 5.362458 6.454201 6.740754 6.028602 4.845923 46 H 6.426888 7.412556 7.281938 6.126533 4.895057 47 H 6.781603 7.935096 8.076596 7.110900 5.798650 48 H 7.826546 8.927466 8.917188 7.806476 6.524528 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469479 6.254168 7.026240 7.080638 33 H 3.040264 3.527266 3.895294 3.877561 3.430226 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287522 8.327884 9.606344 10.008028 9.165492 37 H 8.326413 9.167689 10.531436 11.147424 10.472943 38 H 10.061829 10.679240 12.065383 12.865164 12.364986 39 H 8.196447 8.277211 9.579725 10.692831 10.636790 40 H 5.934648 6.204078 7.555340 8.545907 8.357370 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914034 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348277 3.695843 4.802798 5.519167 5.292190 47 H 4.008166 4.731922 5.658272 5.991890 5.437159 48 H 2.668164 3.178415 3.940005 4.283143 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950614 4.913434 0.000000 35 H 2.795591 7.125434 4.725420 3.519429 0.000000 36 H 7.804263 8.852294 8.521386 5.292205 5.201299 37 H 9.091305 8.502446 9.252807 5.688007 6.804481 38 H 11.009243 9.259739 10.901129 7.068909 8.938571 39 H 9.471146 7.452747 9.514722 5.040325 8.089231 40 H 7.146280 6.508871 7.576504 2.788298 5.628600 41 H 3.371775 5.127269 4.112871 3.184806 4.515874 42 H 3.388295 7.785670 4.639523 6.936893 6.027643 43 H 2.134419 7.874704 3.947428 6.557148 4.532977 44 H 2.797411 5.164553 2.698686 3.628769 2.582696 45 H 4.098318 4.601375 3.800509 2.523084 3.094031 46 H 4.289822 7.314880 6.172599 2.630104 3.062831 47 H 4.443120 8.542944 6.760335 3.901382 2.515375 48 H 3.113502 7.776562 5.645938 3.730003 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869266 10.176439 7.457817 5.543114 42 H 11.070236 12.230521 13.939303 11.678455 9.571284 43 H 9.653203 11.094002 13.090604 11.585134 9.263803 44 H 5.957499 7.007645 8.972105 8.262046 6.071106 45 H 4.828173 5.471304 7.275491 6.600957 4.537726 46 H 5.804943 6.862501 8.439988 6.354677 4.009996 47 H 5.388624 6.970188 8.868771 7.527573 5.132622 48 H 6.710729 8.106134 9.919331 8.072220 5.681510 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524323 6.482473 6.128969 4.755612 4.375891 47 H 4.897001 6.912706 6.021865 4.917777 4.847731 48 H 3.518092 5.185991 4.624890 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117511095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000004 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2769 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 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 -0.000000096 -0.000003192 -0.000001417 2 9 -0.000001035 -0.000001368 -0.000000307 3 9 0.000001242 0.000003268 0.000001070 4 8 0.000000497 0.000001033 0.000000193 5 7 -0.000002029 0.000000809 0.000000972 6 7 -0.000002371 0.000001564 0.000001346 7 7 -0.000003158 0.000002494 0.000001912 8 7 0.000000555 -0.000001023 -0.000000504 9 7 0.000001267 0.000001176 0.000000162 10 6 -0.000002829 0.000002330 0.000002046 11 6 -0.000002806 0.000001294 0.000001437 12 6 -0.000001604 -0.000000159 0.000000383 13 6 0.000000025 -0.000000118 0.000000018 14 6 0.000000558 -0.000001217 -0.000000754 15 6 0.000002048 -0.000000912 -0.000001076 16 6 0.000000643 -0.000001701 -0.000000801 17 6 0.000000269 -0.000002977 -0.000001379 18 6 0.000000482 -0.000001673 -0.000000930 19 6 0.000001093 0.000000722 -0.000000012 20 6 0.000000582 -0.000001056 -0.000000758 21 6 0.000000143 -0.000001695 -0.000000756 22 6 0.000000215 -0.000001058 -0.000000523 23 6 0.000000915 0.000000120 -0.000000286 24 6 0.000001427 0.000000711 -0.000000172 25 6 0.000001221 0.000000148 -0.000000295 26 6 0.000000052 0.000000475 0.000000259 27 6 0.000000597 0.000001704 0.000000577 28 6 0.000000705 0.000002134 0.000000671 29 6 0.000000203 0.000001390 0.000000594 30 6 -0.000000397 0.000000223 0.000000190 31 6 -0.000000404 -0.000000212 -0.000000002 32 1 -0.000003025 0.000003191 0.000002351 33 1 -0.000002742 0.000000915 0.000001284 34 1 0.000000514 0.000000596 0.000000141 35 1 0.000000166 -0.000001839 -0.000000846 36 1 -0.000000103 -0.000003641 -0.000001593 37 1 -0.000000420 -0.000002589 -0.000000985 38 1 -0.000000107 -0.000001531 -0.000000654 39 1 0.000001915 0.000001618 0.000000119 40 1 0.000001648 0.000000551 -0.000000211 41 1 0.000001009 0.000002269 0.000000684 42 1 0.000000267 0.000001776 0.000000692 43 1 -0.000000766 -0.000000402 0.000000052 44 1 -0.000001983 -0.000000996 0.000000236 45 1 -0.000001608 -0.000000656 0.000000166 46 1 0.000002509 -0.000000165 -0.000000831 47 1 0.000002539 -0.000001738 -0.000001535 48 1 0.000002177 -0.000000593 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001381 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 0.000000031 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= -4.18D-11 DEPred=-4.52D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.26133472D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.268213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.944613 6.662044 2 9 0 -2.015808 10.801277 2.890770 3 9 0 2.345745 9.537573 -0.061191 4 8 0 1.107311 8.410634 4.436700 5 7 0 1.135644 11.166846 5.059071 6 7 0 2.180003 10.896491 5.867473 7 7 0 2.709453 12.546105 4.417481 8 7 0 -0.482220 7.355789 6.490057 9 7 0 3.711450 4.228836 12.043205 10 6 0 3.096588 11.747754 5.447572 11 6 0 1.470239 12.146293 4.199437 12 6 0 -0.086477 10.391521 5.136533 13 6 0 -0.045267 9.172134 4.180293 14 6 0 -1.329632 8.305969 4.364293 15 6 0 -1.301519 7.077261 3.445364 16 6 0 -1.462138 7.859052 5.796982 17 6 0 -2.194850 7.254612 8.033999 18 6 0 -0.875713 7.013212 7.768941 19 6 0 2.937649 4.701830 11.323415 20 6 0 0.107757 6.425900 8.697056 21 6 0 -0.142607 6.375359 10.074518 22 6 0 0.779792 5.807987 10.939365 23 6 0 1.975771 5.288799 10.429598 24 6 0 2.242263 5.341762 9.057272 25 6 0 1.310318 5.908213 8.200323 26 6 0 0.058549 9.665424 2.742076 27 6 0 1.172723 9.356787 1.962739 28 6 0 1.261834 9.847917 0.669269 29 6 0 0.281020 10.645953 0.102855 30 6 0 -0.835392 10.960048 0.871435 31 6 0 -0.924255 10.467946 2.162703 32 1 0 4.075237 11.799004 5.903069 33 1 0 0.787072 12.529983 3.453949 34 1 0 0.981005 7.981521 5.302116 35 1 0 -2.195641 8.925352 4.117009 36 1 0 -2.751474 7.049417 8.936286 37 1 0 -1.056463 6.797150 10.478925 38 1 0 0.584950 5.771950 12.005128 39 1 0 3.171352 4.938440 8.670645 40 1 0 1.505949 5.946932 7.135022 41 1 0 1.964465 8.741308 2.369793 42 1 0 0.393642 11.009098 -0.911519 43 1 0 -1.635854 11.580340 0.485817 44 1 0 -0.933752 11.037847 4.901432 45 1 0 -0.172728 10.050787 6.169872 46 1 0 -0.412631 6.478403 3.654132 47 1 0 -2.188525 6.461724 3.609466 48 1 0 -1.281079 7.383858 2.397173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824980 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454554 3.842762 5.507809 2.825748 0.000000 6 N 5.983028 5.145353 6.084669 3.062232 1.348069 7 N 7.641326 5.263399 5.407592 4.435014 2.188806 8 N 2.555611 5.213267 7.461663 2.802781 4.380566 9 N 9.344182 12.639839 13.287748 9.062444 10.175897 10 C 7.256642 5.793932 5.982904 4.014406 2.081751 11 C 6.585833 3.959066 5.071971 3.760739 1.345452 12 C 4.073034 2.988925 5.801833 2.416362 1.449382 13 C 4.022406 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978031 5.883039 2.440264 3.839912 15 C 3.722935 3.832241 5.625975 2.926276 5.026780 16 C 1.734530 4.172446 7.185791 2.959168 4.270186 17 C 1.717148 6.250096 9.558296 5.018089 5.937000 18 C 2.539682 6.280589 8.835222 4.121771 5.351786 19 C 8.189205 11.526036 12.383216 8.033195 9.180722 20 C 3.984725 7.574062 9.560230 4.805093 6.063667 21 C 4.697107 8.643139 10.905232 6.122877 7.053153 22 C 6.072069 9.875637 11.720677 7.011826 7.963784 23 C 6.755770 10.156478 11.324558 6.812849 8.006235 24 C 6.293483 9.271635 10.038023 5.661782 7.151350 25 C 4.977497 7.949625 9.082785 4.524178 6.127903 26 C 5.240020 2.369647 3.620210 2.355026 2.963590 27 C 6.417389 3.621397 2.346265 2.649522 3.586776 28 C 7.575364 4.072701 1.343409 4.035244 4.585397 29 C 7.800297 3.615524 2.349150 4.945869 5.056262 30 C 6.866674 2.344419 3.607334 4.794238 4.632931 31 C 5.546913 1.353765 4.062536 3.678430 3.622236 32 H 8.060447 6.868059 6.608904 4.737074 3.123005 33 H 6.736573 3.340918 4.872390 4.247044 2.134494 34 H 4.172154 4.769329 5.748815 0.974185 3.198324 35 H 2.833385 2.248354 6.201319 3.358069 4.124226 36 H 2.453231 7.153036 10.636125 6.081892 6.862631 37 H 4.418211 8.633277 11.409601 6.617684 7.298931 38 H 6.771838 10.729846 12.762303 8.032224 8.812256 39 H 7.120623 9.730695 9.903465 5.851725 7.482019 40 H 4.918028 7.347184 8.086003 3.675552 5.629760 41 H 6.583253 4.511924 2.586329 2.261894 3.715157 42 H 8.832767 4.506222 2.588271 5.988722 6.018588 43 H 7.288753 2.556385 4.508353 5.760336 5.363472 44 H 4.097094 2.295555 6.134618 3.359190 2.079397 45 H 3.530507 3.835712 6.740344 2.707856 2.047267 46 H 4.207409 4.673342 5.547142 2.579952 5.133469 47 H 3.480975 4.402054 6.595011 3.917282 5.940507 48 H 4.618747 3.530186 4.882201 3.304292 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473434 6.435972 0.000000 9 N 9.216432 11.328399 7.629033 0.000000 10 C 1.319505 1.359532 5.760555 10.020706 0.000000 11 C 2.201843 1.320244 5.657558 11.368106 2.088464 12 C 2.434378 3.602291 3.347284 10.005251 3.473904 13 C 3.282044 4.362158 2.970698 10.018707 4.255710 14 C 4.613881 5.856262 2.477867 10.049936 5.710587 15 C 5.707375 6.851362 3.165278 10.352114 6.720542 16 C 4.743016 6.424459 1.301486 8.885931 6.002172 17 C 6.090686 8.070397 2.308050 7.753285 7.407917 18 C 5.294604 7.395850 1.381209 6.860331 6.601803 19 C 8.289461 10.453548 6.488479 1.157837 9.175829 20 C 5.682159 7.908256 2.466498 5.386131 6.914795 21 C 6.598058 8.843892 3.731613 4.830843 7.795103 22 C 7.319669 9.573965 4.876957 3.508104 8.414758 23 C 7.231936 9.452637 5.082730 2.596118 8.233766 24 C 6.405755 8.581869 4.250847 3.508976 7.402468 25 C 5.575075 7.767181 2.869439 4.832544 6.698405 26 C 3.972934 4.258239 4.435562 11.375903 4.570064 27 C 4.316509 4.308021 5.219142 11.591239 4.643495 28 C 5.381810 4.839929 6.567649 12.920569 5.459660 29 C 6.074515 5.303193 7.225238 13.982818 6.140634 30 C 5.835841 5.258892 6.684634 13.812727 6.084569 31 C 4.852359 4.754640 5.348543 12.571418 5.347471 32 H 2.099454 2.151859 6.391958 9.754027 1.080675 33 H 3.230116 2.150396 6.131993 12.297818 3.149647 34 H 3.202230 4.960397 1.985894 8.184147 4.322193 35 H 5.108403 6.104105 3.321249 10.944202 6.143618 36 H 6.966854 8.969667 3.350733 7.705713 8.273169 37 H 6.967410 9.163718 4.068526 5.637039 8.189677 38 H 8.153276 10.391106 5.836386 3.486783 9.220634 39 H 6.658748 8.728077 4.893580 3.488467 7.533959 40 H 5.153558 7.237578 2.520649 5.648570 6.247171 41 H 4.114005 4.384577 4.988237 10.816157 4.448949 42 H 7.011313 6.010292 8.300430 14.993488 6.949070 43 H 6.632544 5.939056 7.431595 14.704132 6.858794 44 H 3.263232 3.972656 4.035488 10.906212 4.128665 45 H 2.518333 4.195767 2.731541 9.136629 3.753643 46 H 5.580334 6.866376 2.969363 9.614839 6.580053 47 H 6.621918 7.852565 3.465348 10.532020 7.697608 48 H 6.029980 6.830431 4.170212 11.310413 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215628 4.762430 4.811304 3.914166 4.678148 18 C 6.677826 4.354931 4.269540 3.669998 4.344966 19 C 10.407900 8.932829 8.938994 8.923502 9.256183 20 C 7.403231 5.333029 5.288324 4.936961 5.476368 21 C 8.391753 6.365249 6.524822 6.143529 6.766197 22 C 9.277794 7.445271 7.594950 7.343103 7.880544 23 C 9.278776 7.635913 7.630118 7.537701 7.919517 24 C 8.396202 6.804063 6.609801 6.600682 6.860310 25 C 7.412578 5.606950 5.352704 5.237719 5.549595 26 C 3.204915 2.506327 1.524001 2.531156 3.007155 27 C 3.587852 3.567804 2.536758 3.624012 3.676450 28 C 4.217589 4.697861 3.806900 4.769330 4.685511 29 C 4.521863 5.053485 4.347885 5.121482 5.139295 30 C 4.218852 4.367512 3.843107 4.414574 4.681710 31 C 3.563528 3.090530 2.553902 3.112149 3.644762 32 H 3.131930 4.459647 5.181405 6.616777 7.566021 33 H 1.081521 2.857831 3.534899 4.811596 5.839046 34 H 4.335963 2.641029 1.931134 2.514721 3.078170 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138719 5.719265 5.869323 4.950119 5.679205 37 H 8.627254 6.511645 6.807043 6.303958 7.043402 38 H 10.116560 8.304748 8.554909 8.274614 8.861838 39 H 8.650932 7.269077 6.959459 7.081227 7.203103 40 H 6.859374 5.126807 4.640972 4.613298 4.772117 41 H 3.896894 3.818955 2.739077 3.875387 3.820020 42 H 5.345479 6.098431 5.430804 6.173393 6.108628 43 H 4.874330 5.044108 4.688132 5.085062 5.398927 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997293 4.197187 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502245 2.169954 1.092060 48 H 5.787805 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861077 6.236527 5.759899 10.323075 6.779287 27 C 4.887445 7.253957 6.587899 10.602163 7.421273 28 C 6.137512 8.538920 7.937884 11.949955 8.802697 29 C 6.574839 8.974084 8.561758 12.972712 9.575968 30 C 5.854058 8.178062 7.946994 12.753236 9.093315 31 C 4.505955 6.812639 6.585396 11.492652 7.752481 32 H 6.796837 8.031585 7.134226 9.002452 7.239994 33 H 5.689143 7.595937 7.198525 11.306346 8.075362 34 H 2.495764 4.251781 3.235776 7.130279 3.835120 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735482 2.724586 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405708 40 H 3.775724 4.026674 2.685353 4.598117 2.150419 41 H 4.926013 7.182855 6.340640 9.870756 6.988759 42 H 7.640072 10.040855 9.639956 13.998115 10.649515 43 H 6.487422 8.717767 8.630201 13.626606 9.850527 44 H 3.344539 5.071116 4.942030 9.817063 6.063132 45 H 2.570083 3.922059 3.504007 8.052627 4.427769 46 H 2.756712 4.791872 4.175178 8.555612 5.069975 47 H 2.695439 4.495020 4.396458 9.427614 5.581914 48 H 3.437629 5.711873 5.399777 10.230775 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039259 9.088210 9.051441 7.958917 6.743591 27 C 8.741851 9.660652 9.427678 8.221724 7.128749 28 C 10.123726 11.046641 10.796263 9.572109 8.499436 29 C 10.855942 11.877906 11.756398 10.590680 9.437936 30 C 10.305146 11.424350 11.464038 10.394470 9.156293 31 C 8.941870 10.082102 10.177193 9.156400 7.889065 32 H 8.037855 8.492144 8.202438 7.416519 6.900983 33 H 9.087113 10.060653 10.124595 9.229589 8.163926 34 H 5.159271 6.045107 5.876341 4.760283 3.578640 35 H 6.797744 8.069431 8.394878 7.546078 6.169954 36 H 2.925084 4.245388 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134845 8.768147 7.507094 6.515322 42 H 11.935330 12.947746 12.800230 11.615201 10.482605 43 H 11.012030 12.183271 12.308782 11.288467 10.018312 44 H 7.008960 8.169719 8.489847 7.733269 6.498591 45 H 5.362456 6.454201 6.740760 6.028613 4.845934 46 H 6.426887 7.412554 7.281934 6.126527 4.895051 47 H 6.781602 7.935093 8.076590 7.110892 5.798642 48 H 7.826545 8.927464 8.917185 7.806472 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469480 6.254170 7.026243 7.080640 33 H 3.040264 3.527266 3.895294 3.877562 3.430228 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287521 8.327883 9.606343 10.008027 9.165491 37 H 8.326409 9.167685 10.531431 11.147420 10.472939 38 H 10.061827 10.679237 12.065379 12.865161 12.364984 39 H 8.196453 8.277217 9.579731 10.692836 10.636796 40 H 5.934655 6.204085 7.555346 8.545913 8.357376 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348277 3.695842 4.802797 5.519166 5.292189 47 H 4.008167 4.731922 5.658272 5.991890 5.437159 48 H 2.668165 3.178415 3.940005 4.283143 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950615 4.913434 0.000000 35 H 2.795592 7.125433 4.725420 3.519428 0.000000 36 H 7.804261 8.852286 8.521381 5.292203 5.201299 37 H 9.091302 8.502432 9.252799 5.688002 6.804480 38 H 11.009241 9.259730 10.901125 7.068906 8.938571 39 H 9.471153 7.452773 9.514738 5.040332 8.089232 40 H 7.146287 6.508893 7.576519 2.788309 5.628602 41 H 3.371774 5.127270 4.112870 3.184806 4.515874 42 H 3.388295 7.785673 4.639524 6.936893 6.027643 43 H 2.134419 7.874706 3.947430 6.557148 4.532977 44 H 2.797411 5.164553 2.698687 3.628770 2.582696 45 H 4.098318 4.601375 3.800509 2.523085 3.094031 46 H 4.289821 7.314880 6.172599 2.630102 3.062831 47 H 4.443121 8.542944 6.760335 3.901380 2.515375 48 H 3.113502 7.776563 5.645939 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752439 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869261 10.176435 7.457823 5.543121 42 H 11.070235 12.230517 13.939300 11.678460 9.571289 43 H 9.653202 11.093999 13.090603 11.585140 9.263808 44 H 5.957495 7.007639 8.972103 8.262058 6.071119 45 H 4.828168 5.471296 7.275488 6.600972 4.537741 46 H 5.804946 6.862501 8.439987 6.354669 4.009988 47 H 5.388627 6.970190 8.868770 7.527562 5.132611 48 H 6.710731 8.106134 9.919330 8.072215 5.681505 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524323 6.482472 6.128968 4.755612 4.375891 47 H 4.897001 6.912707 6.021866 4.917777 4.847730 48 H 3.518092 5.185991 4.624890 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116608503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2411 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2443 2179. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 -0.000003267 -0.000001475 2 9 -0.000001023 -0.000001366 -0.000000273 3 9 0.000001255 0.000003263 0.000001042 4 8 0.000000495 0.000000985 0.000000227 5 7 -0.000002093 0.000000901 0.000000970 6 7 -0.000002248 0.000001432 0.000001269 7 7 -0.000003128 0.000002349 0.000001841 8 7 0.000000531 -0.000000899 -0.000000541 9 7 0.000001278 0.000001216 0.000000189 10 6 -0.000002869 0.000002486 0.000002131 11 6 -0.000002785 0.000001356 0.000001513 12 6 -0.000001651 -0.000000275 0.000000368 13 6 -0.000000005 -0.000000006 -0.000000038 14 6 0.000000579 -0.000001167 -0.000000704 15 6 0.000002053 -0.000000904 -0.000001041 16 6 0.000000570 -0.000001699 -0.000000950 17 6 0.000000217 -0.000002988 -0.000001341 18 6 0.000000473 -0.000001744 -0.000000784 19 6 0.000000969 0.000000767 -0.000000156 20 6 0.000000599 -0.000001066 -0.000000776 21 6 0.000000129 -0.000001741 -0.000000755 22 6 0.000000325 -0.000001156 -0.000000582 23 6 0.000000980 0.000000086 -0.000000227 24 6 0.000001439 0.000000743 0.000000000 25 6 0.000001202 0.000000188 -0.000000273 26 6 0.000000033 0.000000469 0.000000249 27 6 0.000000596 0.000001688 0.000000557 28 6 0.000000662 0.000002118 0.000000744 29 6 0.000000235 0.000001394 0.000000545 30 6 -0.000000377 0.000000232 0.000000203 31 6 -0.000000403 -0.000000232 0.000000033 32 1 -0.000003049 0.000003188 0.000002318 33 1 -0.000002734 0.000000920 0.000001289 34 1 0.000000551 0.000000598 0.000000128 35 1 0.000000161 -0.000001841 -0.000000853 36 1 -0.000000083 -0.000003656 -0.000001604 37 1 -0.000000455 -0.000002628 -0.000000996 38 1 -0.000000133 -0.000001573 -0.000000675 39 1 0.000001923 0.000001685 0.000000127 40 1 0.000001662 0.000000602 -0.000000240 41 1 0.000001003 0.000002268 0.000000674 42 1 0.000000267 0.000001781 0.000000701 43 1 -0.000000762 -0.000000386 0.000000059 44 1 -0.000001997 -0.000000969 0.000000204 45 1 -0.000001594 -0.000000650 0.000000203 46 1 0.000002503 -0.000000170 -0.000000838 47 1 0.000002533 -0.000001737 -0.000001539 48 1 0.000002182 -0.000000597 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000075 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.59D-11 DEPred=-1.27D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.51205330D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 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0.01251 D29 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94356 -0.00000 0.00000 0.00000 0.00000 0.94356 D31 3.07108 -0.00000 0.00000 0.00000 0.00000 3.07108 D32 -1.09656 -0.00000 0.00000 0.00000 0.00000 -1.09656 D33 3.06496 -0.00000 0.00000 0.00000 0.00000 3.06496 D34 -1.09071 -0.00000 0.00000 0.00000 0.00000 -1.09071 D35 1.02484 -0.00000 0.00000 0.00000 0.00000 1.02484 D36 -1.11305 0.00000 0.00000 0.00000 0.00000 -1.11304 D37 1.01447 0.00000 0.00000 0.00000 0.00000 1.01447 D38 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D39 -1.00748 0.00000 0.00000 -0.00001 -0.00001 -1.00749 D40 1.11562 0.00000 0.00000 -0.00000 -0.00000 1.11561 D41 -3.10291 0.00000 0.00000 -0.00001 -0.00001 -3.10291 D42 -3.12397 0.00000 0.00000 -0.00001 -0.00001 -3.12398 D43 -1.00087 -0.00000 0.00000 -0.00001 -0.00001 -1.00088 D44 1.06379 0.00000 0.00000 -0.00001 -0.00001 1.06379 D45 1.05501 0.00000 0.00000 -0.00001 -0.00001 1.05500 D46 -3.10508 -0.00000 0.00000 -0.00000 -0.00000 -3.10508 D47 -1.04042 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0.00820 D84 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01611 -0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.802918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.944545 6.662021 2 9 0 -2.015794 10.801306 2.890796 3 9 0 2.345717 9.537561 -0.061209 4 8 0 1.107299 8.410601 4.436680 5 7 0 1.135681 11.166810 5.059068 6 7 0 2.180042 10.896439 5.867461 7 7 0 2.709501 12.546056 4.417475 8 7 0 -0.482226 7.355802 6.490061 9 7 0 3.711475 4.228934 12.043236 10 6 0 3.096632 11.747697 5.447563 11 6 0 1.470280 12.146260 4.199439 12 6 0 -0.086451 10.391503 5.136538 13 6 0 -0.045269 9.172122 4.180289 14 6 0 -1.329647 8.305977 4.364294 15 6 0 -1.301568 7.077280 3.445349 16 6 0 -1.462148 7.859044 5.796979 17 6 0 -2.194874 7.254548 8.033977 18 6 0 -0.875725 7.013194 7.768934 19 6 0 2.937668 4.701906 11.323439 20 6 0 0.107751 6.425903 8.697056 21 6 0 -0.142649 6.375298 10.074509 22 6 0 0.779758 5.807950 10.939364 23 6 0 1.975782 5.288849 10.429613 24 6 0 2.242310 5.341876 9.057297 25 6 0 1.310357 5.908303 8.200341 26 6 0 0.058543 9.665422 2.742076 27 6 0 1.172706 9.356775 1.962728 28 6 0 1.261816 9.847915 0.669261 29 6 0 0.281011 10.645972 0.102862 30 6 0 -0.835391 10.960077 0.871454 31 6 0 -0.924252 10.467965 2.162718 32 1 0 4.075285 11.798934 5.903052 33 1 0 0.787113 12.529959 3.453956 34 1 0 0.980999 7.981499 5.302102 35 1 0 -2.195647 8.925380 4.117027 36 1 0 -2.751505 7.049327 8.936253 37 1 0 -1.056542 6.797020 10.478906 38 1 0 0.584886 5.771863 12.005119 39 1 0 3.171433 4.938621 8.670683 40 1 0 1.506019 5.947070 7.135048 41 1 0 1.964442 8.741279 2.369770 42 1 0 0.393631 11.009125 -0.911509 43 1 0 -1.635845 11.580386 0.485846 44 1 0 -0.933719 11.037843 4.901449 45 1 0 -0.172695 10.050763 6.169875 46 1 0 -0.412687 6.478405 3.654098 47 1 0 -2.188582 6.461756 3.609456 48 1 0 -1.281137 7.383890 2.397162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825007 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662387 4.225984 4.799450 0.000000 5 N 5.454614 3.842759 5.507802 2.825750 0.000000 6 N 5.983090 5.145350 6.084663 3.062238 1.348069 7 N 7.641387 5.263394 5.407587 4.435021 2.188806 8 N 2.555610 5.213257 7.461667 2.802778 4.380542 9 N 9.344184 12.639812 13.287754 9.062437 10.175827 10 C 7.256704 5.793929 5.982904 4.014417 2.081750 11 C 6.585892 3.959061 5.071964 3.760743 1.345452 12 C 4.073090 2.988923 5.801830 2.416363 1.449383 13 C 4.022429 2.863565 4.882690 1.405014 2.479047 14 C 2.842270 2.978030 5.883041 2.440264 3.839911 15 C 3.722897 3.832234 5.625977 2.926281 5.026781 16 C 1.734530 4.172449 7.185793 2.959170 4.270193 17 C 1.717148 6.250110 9.558302 5.018102 5.937042 18 C 2.539683 6.280588 8.835228 4.121777 5.351790 19 C 8.189207 11.526012 12.383222 8.033189 9.180659 20 C 3.984726 7.574052 9.560236 4.805094 6.063646 21 C 4.697105 8.643145 10.905257 6.122903 7.053181 22 C 6.072068 9.875635 11.720701 7.011845 7.963789 23 C 6.755772 10.156458 11.324564 6.812844 8.006182 24 C 6.293488 9.271600 10.038009 5.661751 7.151246 25 C 4.977502 7.949594 9.082769 4.524143 6.127806 26 C 5.240036 2.369646 3.620210 2.355026 2.963587 27 C 6.417399 3.621397 2.346264 2.649521 3.586771 28 C 7.575373 4.072701 1.343409 4.035243 4.585389 29 C 7.800308 3.615524 2.349150 4.945868 5.056254 30 C 6.866691 2.344419 3.607334 4.794237 4.632923 31 C 5.546933 1.353764 4.062536 3.678430 3.622230 32 H 8.060511 6.868056 6.608905 4.737087 3.123005 33 H 6.736626 3.340910 4.872379 4.247044 2.134493 34 H 4.172170 4.769327 5.748817 0.974185 3.198312 35 H 2.833387 2.248353 6.201323 3.358069 4.124221 36 H 2.453230 7.153053 10.636132 6.081907 6.862685 37 H 4.418207 8.633301 11.409643 6.617729 7.299010 38 H 6.771835 10.729852 12.762338 8.032255 8.812290 39 H 7.120628 9.730647 9.903433 5.851673 7.481871 40 H 4.918036 7.347139 8.085965 3.675480 5.629612 41 H 6.583260 4.511924 2.586328 2.261893 3.715154 42 H 8.832777 4.506222 2.588272 5.988721 6.018579 43 H 7.288772 2.556386 4.508353 5.760336 5.363465 44 H 4.097155 2.295554 6.134617 3.359191 2.079397 45 H 3.530576 3.835713 6.740340 2.707855 2.047267 46 H 4.207374 4.673335 5.547138 2.579956 5.133472 47 H 3.480914 4.402048 6.595015 3.917286 5.940508 48 H 4.618712 3.530174 4.882208 3.304300 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473412 6.435952 0.000000 9 N 9.216350 11.328315 7.629036 0.000000 10 C 1.319505 1.359532 5.760536 10.020616 0.000000 11 C 2.201843 1.320244 5.657536 11.368033 2.088464 12 C 2.434379 3.602291 3.347259 10.005197 3.473905 13 C 3.282046 4.362161 2.970690 10.018691 4.255715 14 C 4.613884 5.856263 2.477871 10.049943 5.710591 15 C 5.707382 6.851366 3.165307 10.352166 6.720552 16 C 4.743025 6.424467 1.301486 8.885934 6.002182 17 C 6.090735 8.070442 2.308049 7.753287 7.407966 18 C 5.294611 7.395856 1.381209 6.860332 6.601811 19 C 8.289387 10.453473 6.488481 1.157837 9.175749 20 C 5.682138 7.908236 2.466498 5.386132 6.914775 21 C 6.598095 8.843927 3.731617 4.830842 7.795142 22 C 7.319680 9.573976 4.876960 3.508104 8.414772 23 C 7.231875 9.452577 5.082732 2.596118 8.233702 24 C 6.405630 8.581750 4.250846 3.508977 7.402337 25 C 5.574960 7.767075 2.869436 4.832545 6.698290 26 C 3.972933 4.258239 4.435557 11.375891 4.570067 27 C 4.316507 4.308020 5.219142 11.591236 4.643498 28 C 5.381805 4.839924 6.567649 12.920568 5.459660 29 C 6.074508 5.303185 7.225238 13.982811 6.140630 30 C 5.835836 5.258884 6.684630 13.812712 6.084564 31 C 4.852355 4.754635 5.348537 12.571401 5.347469 32 H 2.099455 2.151859 6.391941 9.753929 1.080675 33 H 3.230116 2.150396 6.131971 12.297750 3.149647 34 H 3.202220 4.960390 1.985892 8.184139 4.322189 35 H 5.108400 6.104101 3.321247 10.944199 6.143616 36 H 6.966915 8.969725 3.350733 7.705717 8.273231 37 H 6.967506 9.163812 4.068533 5.637036 8.189779 38 H 8.153321 10.391151 5.836390 3.486781 9.220683 39 H 6.658566 8.727899 4.893577 3.488470 7.533765 40 H 5.153381 7.237416 2.520645 5.648570 6.246994 41 H 4.114006 4.384579 4.988239 10.816161 4.448956 42 H 7.011305 6.010282 8.300430 14.993482 6.949065 43 H 6.632538 5.939045 7.431591 14.704113 6.858787 44 H 3.263231 3.972655 4.035463 10.906154 4.128663 45 H 2.518331 4.195765 2.731510 9.136566 3.753641 46 H 5.580345 6.866382 2.969402 9.614909 6.580067 47 H 6.621924 7.852568 3.465379 10.532085 7.697616 48 H 6.029987 6.830433 4.170236 11.310467 6.892940 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534583 0.000000 16 C 5.434288 2.956699 2.519009 1.506616 2.483365 17 C 7.215669 4.762466 4.811320 3.914166 4.678132 18 C 6.677829 4.354932 4.269544 3.670002 4.344979 19 C 10.407834 8.932780 8.938979 8.923509 9.256232 20 C 7.403211 5.333009 5.288319 4.936965 5.476395 21 C 8.391781 6.365266 6.524839 6.143537 6.766212 22 C 9.277800 7.445271 7.594960 7.343111 7.880569 23 C 9.278722 7.635871 7.630105 7.537707 7.919561 24 C 8.396098 6.803985 6.609766 6.600686 6.860369 25 C 7.412483 5.606875 5.352668 5.237722 5.549650 26 C 3.204913 2.506325 1.524001 2.531156 3.007153 27 C 3.587848 3.567802 2.536758 3.624013 3.676451 28 C 4.217582 4.697858 3.806899 4.769331 4.685511 29 C 4.521854 5.053482 4.347885 5.121483 5.139293 30 C 4.218843 4.367509 3.843107 4.414574 4.681706 31 C 3.563522 3.090528 2.553902 3.112149 3.644757 32 H 3.131930 4.459647 5.181411 6.616783 7.566034 33 H 1.081521 2.857831 3.534896 4.811592 5.839039 34 H 4.335954 2.641019 1.931133 2.514728 3.078190 35 H 4.880562 2.763626 2.165412 1.093049 2.160093 36 H 8.138772 5.719308 5.869341 4.950117 5.679183 37 H 8.627335 6.511703 6.807081 6.303968 7.043401 38 H 10.116595 8.304767 8.554929 8.274622 8.861855 39 H 8.650780 7.268969 6.959406 7.081228 7.203174 40 H 6.859230 5.126693 4.640911 4.613298 4.772189 41 H 3.896893 3.818954 2.739077 3.875388 3.820024 42 H 5.345469 6.098427 5.430803 6.173394 6.108626 43 H 4.874320 5.044106 4.688132 5.085063 5.398922 44 H 2.738725 1.091277 2.188682 2.812186 4.235753 45 H 3.312566 1.091479 2.178692 2.764587 4.187958 46 H 5.997295 4.197189 2.769113 2.164536 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455081 2.421033 23 C 6.315582 5.195904 4.264231 1.438281 2.790015 24 C 5.539750 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758550 2.487137 3.722536 1.400320 26 C 3.861079 6.236538 5.759902 10.323064 6.779284 27 C 4.887447 7.253966 6.587904 10.602161 7.421275 28 C 6.137514 8.538928 7.937889 11.949954 8.802700 29 C 6.574841 8.974092 8.561762 12.972706 9.575968 30 C 5.854061 8.178073 7.946997 12.753223 9.093311 31 C 4.505957 6.812651 6.585398 11.492636 7.752475 32 H 6.796849 8.031636 7.134236 9.002365 7.239975 33 H 5.689146 7.595973 7.198526 11.306285 8.075341 34 H 2.495770 4.251795 3.235784 7.130272 3.835121 35 H 2.120691 4.258424 4.328404 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601192 2.936192 37 H 4.817972 2.735472 2.724586 4.588731 2.160623 38 H 6.862046 5.069062 4.649682 2.673028 3.405687 39 H 6.185234 5.879300 4.636431 2.673537 3.405708 40 H 3.775724 4.026684 2.685356 4.598117 2.150420 41 H 4.926015 7.182863 6.340647 9.870760 6.988764 42 H 7.640074 10.040863 9.639960 13.998111 10.649516 43 H 6.487425 8.717778 8.630203 13.626589 9.850523 44 H 3.344544 5.071150 4.942028 9.817010 6.063109 45 H 2.570092 3.922104 3.504008 8.052568 4.427743 46 H 2.756714 4.791860 4.175198 8.555678 5.070014 47 H 2.695436 4.494990 4.396469 9.427675 5.581945 48 H 3.437629 5.711858 5.399788 10.230825 6.521918 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416984 2.791747 2.407523 1.386993 0.000000 26 C 8.039276 9.088221 9.051432 7.958889 6.743563 27 C 8.741873 9.660671 9.427677 8.221702 7.128726 28 C 10.123747 11.046660 10.796263 9.572090 8.499415 29 C 10.855960 11.877919 11.756394 10.590658 9.437914 30 C 10.305160 11.424357 11.464028 10.394444 9.156269 31 C 8.941882 10.082108 10.177180 9.156371 7.889036 32 H 8.037900 8.492162 8.202370 7.416377 6.900862 33 H 9.087136 10.060656 10.124545 9.229495 8.163841 34 H 5.159295 6.045124 5.876336 4.760252 3.578604 35 H 6.797743 8.069429 8.394875 7.546074 6.169949 36 H 2.925077 4.245385 5.260861 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409046 3.875726 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330708 9.134869 8.768152 7.507075 6.515301 42 H 11.935348 12.947761 12.800227 11.615181 10.482585 43 H 11.012040 12.183275 12.308769 11.288440 10.018287 44 H 7.008970 8.169712 8.489801 7.733193 6.498519 45 H 5.362472 6.454196 6.740708 6.028522 4.845845 46 H 6.426914 7.412592 7.281994 6.126603 4.895123 47 H 6.781609 7.935115 8.076644 7.110971 5.798717 48 H 7.826561 8.927490 8.917230 7.806530 6.524576 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469485 6.254171 7.026240 7.080636 33 H 3.040257 3.527257 3.895283 3.877548 3.430214 34 H 3.200040 3.616567 5.002558 5.884004 5.639313 35 H 2.742175 4.021556 4.969126 5.020736 4.064977 36 H 7.287534 8.327893 9.606351 10.008036 9.165503 37 H 8.326445 9.167725 10.531470 11.147455 10.472969 38 H 10.061849 10.679267 12.065409 12.865185 12.365001 39 H 8.196408 8.277176 9.579694 10.692798 10.636754 40 H 5.934604 6.204037 7.555304 8.545874 8.357335 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965437 4.031945 45 H 3.457133 4.471221 5.688209 6.113000 5.416575 46 H 3.348271 3.695839 4.802792 5.519159 5.292181 47 H 4.008166 4.731925 5.658274 5.991891 5.437157 48 H 2.668163 3.178421 3.940009 4.283141 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974540 4.164678 0.000000 34 H 4.434888 4.950612 4.913424 0.000000 35 H 2.795593 7.125433 4.725412 3.519431 0.000000 36 H 7.804276 8.852352 8.521428 5.292219 5.201297 37 H 9.091332 8.502543 9.252869 5.688045 6.804482 38 H 11.009256 9.259788 10.901153 7.068934 8.938569 39 H 9.471108 7.452558 9.514601 5.040282 8.089226 40 H 7.146242 6.508706 7.576391 2.788231 5.628597 41 H 3.371775 5.127280 4.112865 3.184808 4.515877 42 H 3.388295 7.785668 4.639510 6.936894 6.027647 43 H 2.134419 7.874700 3.947416 6.557148 4.532980 44 H 2.797410 5.164551 2.698687 3.628761 2.582690 45 H 4.098317 4.601373 3.800508 2.523072 3.094028 46 H 4.289814 7.314897 6.172592 2.630127 3.062831 47 H 4.443118 8.542955 6.760328 3.901399 2.515377 48 H 3.113495 7.776576 5.645928 3.730023 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305719 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293394 4.959747 4.301510 0.000000 40 H 4.752455 4.297734 4.959514 2.479667 0.000000 41 H 8.259634 8.869305 10.176471 7.457784 5.543071 42 H 11.070244 12.230551 13.939324 11.678425 9.571253 43 H 9.653215 11.094026 13.090616 11.585099 9.263770 44 H 5.957537 7.007688 8.972114 8.261955 6.071018 45 H 4.828222 5.471360 7.275506 6.600851 4.537614 46 H 5.804927 6.862511 8.440018 6.354760 4.010082 47 H 5.388588 6.970169 8.868778 7.527664 5.132716 48 H 6.710709 8.106136 9.919350 8.072285 5.681571 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962648 4.503875 0.000000 45 H 4.552241 7.168346 6.065372 1.778310 0.000000 46 H 3.524322 6.482465 6.128960 4.755612 4.375897 47 H 4.897005 6.912707 6.021863 4.917775 4.847733 48 H 3.518102 5.185989 4.624881 4.443369 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722592 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118801944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000021 -0.000026 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2556 2510. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000064 -0.000003239 -0.000001314 2 9 -0.000001057 -0.000001326 -0.000000334 3 9 0.000001194 0.000003276 0.000001094 4 8 0.000000457 0.000000914 0.000000500 5 7 -0.000002497 0.000000642 0.000001095 6 7 -0.000002427 0.000002151 0.000001851 7 7 -0.000003270 0.000002839 0.000002606 8 7 0.000000926 -0.000001060 -0.000000891 9 7 0.000001228 0.000001204 0.000000095 10 6 -0.000002428 0.000001799 0.000001149 11 6 -0.000002637 0.000001020 0.000001213 12 6 -0.000001013 -0.000000186 0.000000237 13 6 -0.000000315 -0.000000144 0.000000274 14 6 0.000000754 -0.000001044 -0.000000724 15 6 0.000001950 -0.000000911 -0.000000982 16 6 0.000000383 -0.000001749 -0.000000635 17 6 -0.000000169 -0.000002895 -0.000001121 18 6 0.000000434 -0.000001502 -0.000001353 19 6 0.000001159 0.000000667 0.000000066 20 6 0.000000471 -0.000001082 -0.000000407 21 6 0.000000006 -0.000001561 -0.000000687 22 6 0.000000082 -0.000001005 -0.000000502 23 6 0.000001020 0.000000057 -0.000000121 24 6 0.000001370 0.000000782 -0.000000470 25 6 0.000001520 -0.000000065 -0.000000481 26 6 0.000000149 0.000000536 0.000000008 27 6 0.000000588 0.000001633 0.000000647 28 6 0.000000782 0.000002118 0.000000515 29 6 0.000000133 0.000001457 0.000000611 30 6 -0.000000389 0.000000172 0.000000292 31 6 -0.000000453 -0.000000260 -0.000000164 32 1 -0.000003095 0.000003183 0.000002391 33 1 -0.000002786 0.000001082 0.000001201 34 1 0.000000502 0.000000677 -0.000000052 35 1 0.000000201 -0.000001994 -0.000000892 36 1 -0.000000016 -0.000003733 -0.000001564 37 1 -0.000000389 -0.000002570 -0.000001019 38 1 -0.000000126 -0.000001548 -0.000000589 39 1 0.000001975 0.000001608 0.000000122 40 1 0.000001604 0.000000596 -0.000000241 41 1 0.000000999 0.000002276 0.000000730 42 1 0.000000309 0.000001772 0.000000678 43 1 -0.000000798 -0.000000397 0.000000094 44 1 -0.000002026 -0.000001016 0.000000213 45 1 -0.000001760 -0.000000682 0.000000226 46 1 0.000002560 -0.000000175 -0.000000839 47 1 0.000002602 -0.000001704 -0.000001539 48 1 0.000002231 -0.000000611 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000101 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= 2.00D-11 DEPred=-5.80D-11 R=-3.45D-01 Trust test=-3.45D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.48692853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495673D-03 Quartic linear search produced a step of -0.67801. Iteration 1 RMS(Cart)= 0.00004051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A44 2.24707 0.00000 -0.00000 0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 -0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 -0.00000 0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 -0.00000 0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 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-0.00001 3.08404 D10 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00001 -3.07847 D13 0.07124 0.00000 0.00001 0.00000 0.00001 0.07125 D14 -1.57554 0.00000 0.00000 -0.00000 0.00000 -1.57554 D15 2.56947 -0.00000 0.00000 -0.00000 0.00000 2.56947 D16 0.51649 -0.00000 0.00000 -0.00000 0.00000 0.51649 D17 1.48812 0.00000 -0.00000 -0.00000 -0.00001 1.48811 D18 -0.65006 -0.00000 -0.00000 -0.00001 -0.00001 -0.65007 D19 -2.70304 0.00000 -0.00000 -0.00001 -0.00001 -2.70305 D20 -0.00324 0.00000 0.00000 0.00000 0.00001 -0.00324 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00001 -0.00000 -0.00001 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00658 D27 -3.12776 -0.00000 -0.00001 0.00000 -0.00001 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3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.300826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.944606 6.662041 2 9 0 -2.015804 10.801288 2.890778 3 9 0 2.345730 9.537564 -0.061201 4 8 0 1.107309 8.410630 4.436695 5 7 0 1.135654 11.166838 5.059072 6 7 0 2.180011 10.896478 5.867474 7 7 0 2.709471 12.546087 4.417478 8 7 0 -0.482221 7.355791 6.490058 9 7 0 3.711455 4.228860 12.043213 10 6 0 3.096600 11.747735 5.447572 11 6 0 1.470254 12.146282 4.199437 12 6 0 -0.086471 10.391519 5.136534 13 6 0 -0.045268 9.172134 4.180292 14 6 0 -1.329634 8.305971 4.364293 15 6 0 -1.301524 7.077264 3.445363 16 6 0 -1.462139 7.859052 5.796982 17 6 0 -2.194855 7.254603 8.033995 18 6 0 -0.875716 7.013210 7.768939 19 6 0 2.937653 4.701848 11.323422 20 6 0 0.107754 6.425900 8.697056 21 6 0 -0.142623 6.375333 10.074514 22 6 0 0.779777 5.807967 10.939364 23 6 0 1.975773 5.288810 10.429602 24 6 0 2.242279 5.341800 9.057280 25 6 0 1.310332 5.908245 8.200330 26 6 0 0.058545 9.665425 2.742075 27 6 0 1.172715 9.356783 1.962733 28 6 0 1.261824 9.847914 0.669263 29 6 0 0.281012 10.645957 0.102855 30 6 0 -0.835395 10.960056 0.871439 31 6 0 -0.924255 10.467953 2.162707 32 1 0 4.075250 11.798980 5.903067 33 1 0 0.787089 12.529975 3.453948 34 1 0 0.981003 7.981516 5.302110 35 1 0 -2.195643 8.925355 4.117010 36 1 0 -2.751481 7.049405 8.936280 37 1 0 -1.056493 6.797098 10.478919 38 1 0 0.584923 5.771909 12.005123 39 1 0 3.171380 4.938503 8.670657 40 1 0 1.505975 5.946984 7.135031 41 1 0 1.964455 8.741298 2.369783 42 1 0 0.393633 11.009103 -0.911520 43 1 0 -1.635855 11.580354 0.485825 44 1 0 -0.933744 11.037849 4.901436 45 1 0 -0.172721 10.050782 6.169872 46 1 0 -0.412638 6.478404 3.654131 47 1 0 -2.188532 6.461728 3.609465 48 1 0 -1.281084 7.383861 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824984 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662376 4.225984 4.799452 0.000000 5 N 5.454562 3.842761 5.507814 2.825745 0.000000 6 N 5.983034 5.145352 6.084677 3.062231 1.348069 7 N 7.641334 5.263398 5.407596 4.435008 2.188806 8 N 2.555611 5.213266 7.461664 2.802783 4.380562 9 N 9.344183 12.639833 13.287753 9.062444 10.175879 10 C 7.256649 5.793931 5.982913 4.014402 2.081751 11 C 6.585842 3.959065 5.071972 3.760733 1.345452 12 C 4.073042 2.988923 5.801836 2.416362 1.449382 13 C 4.022409 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978034 5.883037 2.440264 3.839912 15 C 3.722930 3.832247 5.625969 2.926274 5.026779 16 C 1.734530 4.172447 7.185790 2.959169 4.270185 17 C 1.717148 6.250098 9.558296 5.018093 5.937006 18 C 2.539683 6.280589 8.835224 4.121775 5.351786 19 C 8.189206 11.526031 12.383221 8.033196 9.180707 20 C 3.984725 7.574060 9.560233 4.805096 6.063662 21 C 4.697106 8.643145 10.905243 6.122889 7.053168 22 C 6.072068 9.875640 11.720688 7.011836 7.963792 23 C 6.755771 10.156474 11.324563 6.812850 8.006223 24 C 6.293486 9.271625 10.038019 5.661774 7.151318 25 C 4.977500 7.949616 9.082780 4.524168 6.127872 26 C 5.240021 2.369646 3.620210 2.355027 2.963592 27 C 6.417389 3.621397 2.346265 2.649522 3.586779 28 C 7.575363 4.072701 1.343409 4.035245 4.585400 29 C 7.800296 3.615524 2.349150 4.945869 5.056265 30 C 6.866675 2.344419 3.607334 4.794238 4.632932 31 C 5.546915 1.353764 4.062536 3.678431 3.622236 32 H 8.060454 6.868058 6.608914 4.737071 3.123005 33 H 6.736583 3.340917 4.872387 4.247038 2.134493 34 H 4.172157 4.769328 5.748815 0.974185 3.198322 35 H 2.833385 2.248358 6.201316 3.358069 4.124228 36 H 2.453230 7.153037 10.636125 6.081896 6.862639 37 H 4.418208 8.633290 11.409619 6.617703 7.298964 38 H 6.771836 10.729852 12.762319 8.032238 8.812276 39 H 7.120625 9.730680 9.903454 5.851709 7.481971 40 H 4.918032 7.347169 8.085989 3.675528 5.629709 41 H 6.583252 4.511924 2.586328 2.261894 3.715162 42 H 8.832766 4.506222 2.588272 5.988722 6.018591 43 H 7.288755 2.556385 4.508353 5.760336 5.363473 44 H 4.097103 2.295553 6.134621 3.359190 2.079397 45 H 3.530516 3.835710 6.740346 2.707855 2.047267 46 H 4.207403 4.673348 5.547139 2.579950 5.133467 47 H 3.480967 4.402059 6.595005 3.917281 5.940507 48 H 4.618743 3.530194 4.882193 3.304289 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473428 6.435966 0.000000 9 N 9.216410 11.328374 7.629033 0.000000 10 C 1.319505 1.359532 5.760548 10.020679 0.000000 11 C 2.201843 1.320244 5.657553 11.368086 2.088465 12 C 2.434378 3.602291 3.347280 10.005239 3.473904 13 C 3.282044 4.362156 2.970698 10.018705 4.255709 14 C 4.613881 5.856260 2.477867 10.049937 5.710586 15 C 5.707373 6.851359 3.165281 10.352120 6.720539 16 C 4.743014 6.424457 1.301486 8.885931 6.002170 17 C 6.090691 8.070403 2.308050 7.753286 7.407923 18 C 5.294602 7.395849 1.381209 6.860332 6.601801 19 C 8.289441 10.453526 6.488479 1.157837 9.175805 20 C 5.682152 7.908249 2.466498 5.386131 6.914787 21 C 6.598073 8.843907 3.731615 4.830843 7.795118 22 C 7.319677 9.573974 4.876959 3.508104 8.414767 23 C 7.231920 9.452619 5.082731 2.596118 8.233747 24 C 6.405715 8.581828 4.250846 3.508976 7.402423 25 C 5.575036 7.767143 2.869437 4.832544 6.698364 26 C 3.972937 4.258238 4.435562 11.375902 4.570066 27 C 4.316516 4.308022 5.219143 11.591241 4.643500 28 C 5.381817 4.839932 6.567649 12.920572 5.459667 29 C 6.074520 5.303195 7.225239 13.982819 6.140639 30 C 5.835844 5.258893 6.684634 13.812725 6.084572 31 C 4.852360 4.754640 5.348543 12.571416 5.347472 32 H 2.099454 2.151859 6.391951 9.753996 1.080675 33 H 3.230116 2.150396 6.131989 12.297800 3.149647 34 H 3.202228 4.960392 1.985894 8.184147 4.322189 35 H 5.108404 6.104107 3.321249 10.944202 6.143619 36 H 6.966861 8.969675 3.350733 7.705716 8.273176 37 H 6.967445 9.163755 4.068530 5.637038 8.189716 38 H 8.153298 10.391129 5.836388 3.486783 9.220657 39 H 6.658688 8.728014 4.893577 3.488468 7.533891 40 H 5.153496 7.237517 2.520645 5.648570 6.247105 41 H 4.114014 4.384578 4.988238 10.816162 4.448955 42 H 7.011318 6.010295 8.300431 14.993489 6.949076 43 H 6.632546 5.939057 7.431596 14.704129 6.858796 44 H 3.263232 3.972658 4.035486 10.906199 4.128665 45 H 2.518332 4.195767 2.731536 9.136615 3.753642 46 H 5.580331 6.866371 2.969366 9.614847 6.580049 47 H 6.621916 7.852562 3.465351 10.532029 7.697605 48 H 6.029979 6.830427 4.170213 11.310419 6.892927 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826348 3.914167 2.550839 1.534582 0.000000 16 C 5.434282 2.956694 2.519007 1.506616 2.483365 17 C 7.215635 4.762436 4.811307 3.914166 4.678144 18 C 6.677826 4.354932 4.269542 3.669999 4.344966 19 C 10.407883 8.932819 8.938992 8.923503 9.256189 20 C 7.403226 5.333026 5.288325 4.936962 5.476370 21 C 8.391767 6.365261 6.524832 6.143532 6.766196 22 C 9.277803 7.445278 7.594957 7.343106 7.880544 23 C 9.278762 7.635905 7.630117 7.537702 7.919522 24 C 8.396168 6.804041 6.609791 6.600681 6.860319 25 C 7.412545 5.606928 5.352693 5.237718 5.549604 26 C 3.204914 2.506327 1.524001 2.531156 3.007155 27 C 3.587851 3.567806 2.536758 3.624010 3.676446 28 C 4.217590 4.697863 3.806900 4.769328 4.685508 29 C 4.521864 5.053485 4.347885 5.121482 5.139295 30 C 4.218852 4.367512 3.843107 4.414575 4.681713 31 C 3.563528 3.090530 2.553902 3.112151 3.644765 32 H 3.131930 4.459647 5.181404 6.616776 7.566018 33 H 1.081521 2.857831 3.534896 4.811596 5.839044 34 H 4.335958 2.641028 1.931134 2.514720 3.078167 35 H 4.880570 2.763633 2.165414 1.093049 2.160093 36 H 8.138727 5.719271 5.869326 4.950118 5.679201 37 H 8.627289 6.511672 6.807060 6.303963 7.043397 38 H 10.116580 8.304762 8.554920 8.274617 8.861836 39 H 8.650880 7.269044 6.959442 7.081225 7.203115 40 H 6.859321 5.126769 4.640952 4.613295 4.772131 41 H 3.896894 3.818958 2.739077 3.875384 3.820013 42 H 5.345480 6.098431 5.430804 6.173392 6.108628 43 H 4.874331 5.044107 4.688132 5.085064 5.398932 44 H 2.738728 1.091277 2.188683 2.812190 4.235758 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997290 4.197186 2.769113 2.164536 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787803 4.239953 2.811525 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455081 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765012 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722535 1.400320 26 C 3.861077 6.236529 5.759901 10.323074 6.779288 27 C 4.887445 7.253958 6.587901 10.602165 7.421275 28 C 6.137511 8.538921 7.937885 11.949958 8.802699 29 C 6.574838 8.974084 8.561760 12.972713 9.575970 30 C 5.854059 8.178063 7.946995 12.753235 9.093315 31 C 4.505956 6.812640 6.585397 11.492650 7.752481 32 H 6.796835 8.031590 7.134223 9.002425 7.239985 33 H 5.689143 7.595944 7.198526 11.306331 8.075358 34 H 2.495764 4.251784 3.235779 7.130280 3.835122 35 H 2.120692 4.258425 4.328405 9.804137 5.703484 36 H 3.489000 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735476 2.724587 4.588732 2.160623 38 H 6.862044 5.069064 4.649682 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775723 4.026679 2.685354 4.598117 2.150420 41 H 4.926012 7.182856 6.340643 9.870761 6.988762 42 H 7.640072 10.040855 9.639957 13.998117 10.649516 43 H 6.487423 8.717768 8.630202 13.626603 9.850528 44 H 3.344541 5.071122 4.942031 9.817052 6.063128 45 H 2.570083 3.922066 3.504007 8.052614 4.427765 46 H 2.756711 4.791868 4.175178 8.555619 5.069976 47 H 2.695439 4.495015 4.396458 9.427623 5.581917 48 H 3.437629 5.711870 5.399777 10.230780 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039268 9.088218 9.051441 7.958909 6.743583 27 C 8.741862 9.660662 9.427681 8.221718 7.128742 28 C 10.123736 11.046651 10.796266 9.572104 8.499430 29 C 10.855952 11.877914 11.756400 10.590674 9.437929 30 C 10.305154 11.424356 11.464038 10.394463 9.156286 31 C 8.941878 10.082108 10.177192 9.156392 7.889056 32 H 8.037871 8.492153 8.202416 7.416469 6.900938 33 H 9.087127 10.060661 10.124583 9.229559 8.163898 34 H 5.159283 6.045117 5.876343 4.760275 3.578629 35 H 6.797746 8.069432 8.394878 7.546077 6.169952 36 H 2.925079 4.245386 5.260859 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330693 9.134857 8.768152 7.507089 6.515316 42 H 11.935339 12.947755 12.800232 11.615196 10.482599 43 H 11.012036 12.183276 12.308781 11.288459 10.018304 44 H 7.008970 8.169724 8.489838 7.733248 6.498570 45 H 5.362468 6.454207 6.740750 6.028587 4.845908 46 H 6.426885 7.412554 7.281939 6.126538 4.895061 47 H 6.781597 7.935091 8.076598 7.110907 5.798657 48 H 7.826544 8.927465 8.917190 7.806480 6.524531 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469486 6.254178 7.026249 7.080644 33 H 3.040260 3.527261 3.895291 3.877559 3.430225 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021551 4.969119 5.020731 4.064974 36 H 7.287522 8.327884 9.606343 10.008027 9.165491 37 H 8.326425 9.167702 10.531448 11.147436 10.472954 38 H 10.061839 10.679252 12.065394 12.865174 12.364995 39 H 8.196439 8.277204 9.579719 10.692824 10.636783 40 H 5.934637 6.204068 7.555331 8.545899 8.357362 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987371 4.914036 4.965440 4.031947 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348278 3.695840 4.802797 5.519168 5.292193 47 H 4.008166 4.731918 5.658268 5.991889 5.437161 48 H 2.668164 3.178409 3.940000 4.283142 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950611 4.913429 0.000000 35 H 2.795592 7.125435 4.725423 3.519427 0.000000 36 H 7.804263 8.852294 8.521390 5.292207 5.201298 37 H 9.091317 8.502472 9.252831 5.688021 6.804485 38 H 11.009251 9.259755 10.901144 7.068920 8.938573 39 H 9.471138 7.452696 9.514691 5.040316 8.089229 40 H 7.146271 6.508822 7.576473 2.788282 5.628598 41 H 3.371775 5.127278 4.112866 3.184806 4.515871 42 H 3.388295 7.785680 4.639522 6.936892 6.027642 43 H 2.134419 7.874709 3.947428 6.557148 4.532978 44 H 2.797411 5.164553 2.698690 3.628769 2.582701 45 H 4.098317 4.601374 3.800510 2.523084 3.094033 46 H 4.289826 7.314875 6.172595 2.630098 3.062831 47 H 4.443123 8.542941 6.760334 3.901378 2.515375 48 H 3.113506 7.776560 5.645936 3.729998 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464662 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959514 2.479668 0.000000 41 H 8.259627 8.869280 10.176452 7.457810 5.543103 42 H 11.070235 12.230533 13.939313 11.678449 9.571276 43 H 9.653202 11.094013 13.090612 11.585127 9.263795 44 H 5.957501 7.007663 8.972115 8.262027 6.071086 45 H 4.828176 5.471325 7.275503 6.600935 4.537699 46 H 5.804940 6.862495 8.439984 6.354684 4.010006 47 H 5.388621 6.970178 8.868764 7.527585 5.132637 48 H 6.710727 8.106131 9.919329 8.072225 5.681516 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962651 4.503876 0.000000 45 H 4.552246 7.168350 6.065372 1.778310 0.000000 46 H 3.524317 6.482474 6.128974 4.755614 4.375889 47 H 4.896994 6.912705 6.021869 4.917780 4.847730 48 H 3.518082 5.185990 4.624896 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118114248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000035 0.000020 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2380 2208. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3109 1501. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000081 -0.000003363 -0.000001464 2 9 -0.000001001 -0.000001413 -0.000000297 3 9 0.000001221 0.000003290 0.000001070 4 8 0.000000475 0.000000867 0.000000276 5 7 -0.000002264 0.000000719 0.000001105 6 7 -0.000002185 0.000001502 0.000001312 7 7 -0.000003159 0.000002331 0.000002167 8 7 0.000000683 -0.000000888 -0.000000715 9 7 0.000001175 0.000001220 0.000000102 10 6 -0.000002881 0.000002535 0.000001852 11 6 -0.000002607 0.000001392 0.000001375 12 6 -0.000001474 -0.000000299 0.000000334 13 6 -0.000000114 0.000000028 0.000000032 14 6 0.000000659 -0.000001170 -0.000000710 15 6 0.000001973 -0.000000909 -0.000001018 16 6 0.000000364 -0.000001722 -0.000000896 17 6 0.000000048 -0.000002854 -0.000001277 18 6 0.000000369 -0.000001725 -0.000000877 19 6 0.000001238 0.000000666 0.000000074 20 6 0.000000631 -0.000001077 -0.000000570 21 6 0.000000079 -0.000001692 -0.000000770 22 6 0.000000276 -0.000001036 -0.000000595 23 6 0.000000904 0.000000104 -0.000000251 24 6 0.000001377 0.000000680 -0.000000127 25 6 0.000001288 0.000000141 -0.000000350 26 6 0.000000043 0.000000481 0.000000171 27 6 0.000000668 0.000001673 0.000000530 28 6 0.000000716 0.000002108 0.000000716 29 6 0.000000209 0.000001405 0.000000524 30 6 -0.000000352 0.000000189 0.000000230 31 6 -0.000000512 -0.000000175 0.000000060 32 1 -0.000003098 0.000003191 0.000002335 33 1 -0.000002796 0.000000964 0.000001214 34 1 0.000000606 0.000000656 0.000000133 35 1 0.000000213 -0.000001787 -0.000000847 36 1 0.000000000 -0.000003669 -0.000001613 37 1 -0.000000406 -0.000002568 -0.000001021 38 1 -0.000000086 -0.000001542 -0.000000628 39 1 0.000001920 0.000001612 0.000000135 40 1 0.000001600 0.000000566 -0.000000270 41 1 0.000001016 0.000002283 0.000000710 42 1 0.000000283 0.000001777 0.000000702 43 1 -0.000000777 -0.000000395 0.000000072 44 1 -0.000002037 -0.000000956 0.000000154 45 1 -0.000001620 -0.000000637 0.000000259 46 1 0.000002513 -0.000000167 -0.000000861 47 1 0.000002544 -0.000001731 -0.000001533 48 1 0.000002200 -0.000000605 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001381 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 0.000000043 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -3.37D-11 DEPred=-2.30D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.25761962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 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 0.000013 0.000004 NO Predicted change in Energy=-8.655339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944585 6.662034 2 9 0 -2.015803 10.801286 2.890778 3 9 0 2.345738 9.537571 -0.061195 4 8 0 1.107307 8.410623 4.436693 5 7 0 1.135654 11.166834 5.059074 6 7 0 2.180015 10.896471 5.867470 7 7 0 2.709465 12.546092 4.417485 8 7 0 -0.482222 7.355792 6.490056 9 7 0 3.711460 4.228873 12.043214 10 6 0 3.096601 11.747732 5.447570 11 6 0 1.470249 12.146285 4.199445 12 6 0 -0.086470 10.391513 5.136537 13 6 0 -0.045268 9.172129 4.180292 14 6 0 -1.329637 8.305970 4.364291 15 6 0 -1.301533 7.077266 3.445356 16 6 0 -1.462142 7.859046 5.796979 17 6 0 -2.194859 7.254587 8.033989 18 6 0 -0.875717 7.013205 7.768936 19 6 0 2.937657 4.701859 11.323422 20 6 0 0.107755 6.425901 8.697055 21 6 0 -0.142614 6.375355 10.074515 22 6 0 0.779788 5.807992 10.939365 23 6 0 1.975776 5.288818 10.429602 24 6 0 2.242272 5.341787 9.057277 25 6 0 1.310325 5.908229 8.200326 26 6 0 0.058547 9.665424 2.742077 27 6 0 1.172718 9.356784 1.962736 28 6 0 1.261830 9.847918 0.669268 29 6 0 0.281019 10.645962 0.102859 30 6 0 -0.835390 10.960059 0.871442 31 6 0 -0.924253 10.467953 2.162708 32 1 0 4.075252 11.798976 5.903063 33 1 0 0.787080 12.529982 3.453961 34 1 0 0.981003 7.981512 5.302111 35 1 0 -2.195644 8.925358 4.117012 36 1 0 -2.751485 7.049381 8.936272 37 1 0 -1.056476 6.797135 10.478920 38 1 0 0.584942 5.771950 12.005127 39 1 0 3.171367 4.938476 8.670653 40 1 0 1.505960 5.946953 7.135025 41 1 0 1.964458 8.741300 2.369787 42 1 0 0.393641 11.009110 -0.911514 43 1 0 -1.635850 11.580357 0.485828 44 1 0 -0.933743 11.037844 4.901439 45 1 0 -0.172720 10.050776 6.169874 46 1 0 -0.412647 6.478403 3.654119 47 1 0 -2.188541 6.461732 3.609459 48 1 0 -1.281095 7.383867 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824991 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454574 3.842761 5.507808 2.825749 0.000000 6 N 5.983049 5.145352 6.084665 3.062232 1.348069 7 N 7.641346 5.263397 5.407594 4.435018 2.188806 8 N 2.555611 5.213263 7.461663 2.802779 4.380556 9 N 9.344182 12.639828 13.287747 9.062439 10.175868 10 C 7.256664 5.793930 5.982901 4.014407 2.081751 11 C 6.585853 3.959064 5.071974 3.760742 1.345452 12 C 4.073053 2.988925 5.801833 2.416363 1.449382 13 C 4.022414 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883039 2.440264 3.839912 15 C 3.722923 3.832240 5.625974 2.926277 5.026781 16 C 1.734530 4.172448 7.185791 2.959169 4.270188 17 C 1.717148 6.250101 9.558297 5.018093 5.937012 18 C 2.539682 6.280588 8.835222 4.121772 5.351785 19 C 8.189205 11.526026 12.383214 8.033190 9.180696 20 C 3.984725 7.574057 9.560230 4.805091 6.063656 21 C 4.697107 8.643135 10.905234 6.122879 7.053147 22 C 6.072069 9.875631 11.720678 7.011826 7.963771 23 C 6.755770 10.156469 11.324557 6.812845 8.006213 24 C 6.293484 9.271626 10.038020 5.661774 7.151321 25 C 4.977498 7.949618 9.082782 4.524171 6.127879 26 C 5.240026 2.369647 3.620210 2.355026 2.963590 27 C 6.417392 3.621397 2.346265 2.649521 3.586775 28 C 7.575367 4.072701 1.343409 4.035244 4.585396 29 C 7.800301 3.615524 2.349150 4.945868 5.056261 30 C 6.866681 2.344419 3.607334 4.794237 4.632929 31 C 5.546920 1.353765 4.062536 3.678430 3.622235 32 H 8.060469 6.868057 6.608900 4.737075 3.123005 33 H 6.736591 3.340916 4.872398 4.247049 2.134494 34 H 4.172160 4.769329 5.748815 0.974185 3.198321 35 H 2.833387 2.248355 6.201320 3.358069 4.124225 36 H 2.453231 7.153043 10.636127 6.081897 6.862648 37 H 4.418210 8.633275 11.409605 6.617688 7.298934 38 H 6.771838 10.729839 12.762305 8.032225 8.812247 39 H 7.120623 9.730685 9.903459 5.851714 7.481983 40 H 4.918028 7.347177 8.085998 3.675540 5.629730 41 H 6.583255 4.511924 2.586329 2.261893 3.715158 42 H 8.832771 4.506222 2.588271 5.988721 6.018586 43 H 7.288761 2.556385 4.508353 5.760335 5.363470 44 H 4.097115 2.295555 6.134619 3.359190 2.079396 45 H 3.530529 3.835712 6.740343 2.707856 2.047267 46 H 4.207397 4.673341 5.547139 2.579952 5.133469 47 H 3.480955 4.402053 6.595011 3.917283 5.940508 48 H 4.618737 3.530184 4.882202 3.304294 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435964 0.000000 9 N 9.216399 11.328366 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020670 0.000000 11 C 2.201843 1.320244 5.657550 11.368077 2.088464 12 C 2.434379 3.602291 3.347273 10.005229 3.473905 13 C 3.282043 4.362160 2.970694 10.018699 4.255710 14 C 4.613881 5.856263 2.477868 10.049937 5.710587 15 C 5.707375 6.851364 3.165287 10.352130 6.720543 16 C 4.743019 6.424462 1.301486 8.885931 6.002175 17 C 6.090701 8.070410 2.308050 7.753285 7.407933 18 C 5.294603 7.395850 1.381209 6.860332 6.601803 19 C 8.289430 10.453517 6.488479 1.157837 9.175796 20 C 5.682148 7.908245 2.466498 5.386131 6.914784 21 C 6.598054 8.843887 3.731613 4.830843 7.795099 22 C 7.319657 9.573952 4.876957 3.508104 8.414746 23 C 7.231910 9.452612 5.082731 2.596118 8.233739 24 C 6.405720 8.581837 4.250848 3.508976 7.402431 25 C 5.575045 7.767155 2.869440 4.832544 6.698376 26 C 3.972932 4.258240 4.435559 11.375897 4.570063 27 C 4.316506 4.308024 5.219140 11.591235 4.643493 28 C 5.381806 4.839930 6.567647 12.920566 5.459657 29 C 6.074511 5.303192 7.225237 13.982812 6.140630 30 C 5.835838 5.258890 6.684631 13.812719 6.084565 31 C 4.852357 4.754639 5.348540 12.571410 5.347469 32 H 2.099454 2.151859 6.391950 9.753987 1.080675 33 H 3.230116 2.150396 6.131985 12.297792 3.149647 34 H 3.202224 4.960396 1.985892 8.184142 4.322190 35 H 5.108402 6.104104 3.321248 10.944200 6.143617 36 H 6.966874 8.969685 3.350733 7.705713 8.273189 37 H 6.967417 9.163722 4.068525 5.637038 8.189685 38 H 8.153269 10.391097 5.836386 3.486782 9.220626 39 H 6.658702 8.728035 4.893581 3.488468 7.533911 40 H 5.153521 7.237547 2.520651 5.648570 6.247135 41 H 4.114002 4.384581 4.988236 10.816155 4.448948 42 H 7.011308 6.010290 8.300429 14.993483 6.949065 43 H 6.632541 5.939052 7.431593 14.704123 6.858790 44 H 3.263233 3.972655 4.035478 10.906189 4.128665 45 H 2.518335 4.195767 2.731528 9.136604 3.753644 46 H 5.580334 6.866378 2.969375 9.614861 6.580054 47 H 6.621918 7.852567 3.465358 10.532041 7.697609 48 H 6.029980 6.830433 4.170219 11.310430 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338077 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826352 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956695 2.519007 1.506616 2.483365 17 C 7.215640 4.762441 4.811309 3.914167 4.678144 18 C 6.677824 4.354929 4.269540 3.669999 4.344970 19 C 10.407873 8.932808 8.938986 8.923504 9.256199 20 C 7.403221 5.333019 5.288320 4.936962 5.476377 21 C 8.391747 6.365242 6.524821 6.143529 6.766204 22 C 9.277781 7.445260 7.594947 7.343104 7.880554 23 C 9.278754 7.635895 7.630111 7.537702 7.919531 24 C 8.396174 6.804041 6.609791 6.600684 6.860327 25 C 7.412555 5.606931 5.352696 5.237721 5.549611 26 C 3.204917 2.506327 1.524002 2.531156 3.007155 27 C 3.587855 3.567804 2.536758 3.624011 3.676450 28 C 4.217591 4.697861 3.806900 4.769330 4.685510 29 C 4.521864 5.053484 4.347885 5.121482 5.139294 30 C 4.218851 4.367511 3.843107 4.414574 4.681710 31 C 3.563528 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181405 6.616778 7.566022 33 H 1.081521 2.857831 3.534902 4.811598 5.839048 34 H 4.335962 2.641026 1.931134 2.514724 3.078176 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138735 5.719278 5.869329 4.950119 5.679199 37 H 8.627257 6.511645 6.807044 6.303958 7.043404 38 H 10.116550 8.304739 8.554906 8.274614 8.861846 39 H 8.650897 7.269050 6.959447 7.081229 7.203123 40 H 6.859346 5.126783 4.640962 4.613300 4.772136 41 H 3.896898 3.818955 2.739077 3.875387 3.820020 42 H 5.345479 6.098430 5.430804 6.173393 6.108628 43 H 4.874328 5.044108 4.688132 5.085062 5.398927 44 H 2.738725 1.091277 2.188682 2.812187 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187956 46 H 5.997296 4.197187 2.769113 2.164535 1.091942 47 H 6.785939 4.711035 3.502246 2.169954 1.092060 48 H 5.787807 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400321 26 C 3.861078 6.236531 5.759899 10.323069 6.779284 27 C 4.887445 7.253959 6.587899 10.602159 7.421271 28 C 6.137512 8.538922 7.937884 11.949951 8.802696 29 C 6.574839 8.974086 8.561758 12.972707 9.575967 30 C 5.854059 8.178066 7.946994 12.753229 9.093312 31 C 4.505956 6.812643 6.585395 11.492644 7.752477 32 H 6.796841 8.031601 7.134227 9.002416 7.239984 33 H 5.689145 7.595947 7.198523 11.306322 8.075353 34 H 2.495767 4.251786 3.235778 7.130274 3.835118 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735482 2.724586 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775725 4.026674 2.685353 4.598117 2.150420 41 H 4.926013 7.182856 6.340641 9.870754 6.988758 42 H 7.640073 10.040857 9.639956 13.998111 10.649513 43 H 6.487423 8.717771 8.630200 13.626598 9.850524 44 H 3.344541 5.071126 4.942027 9.817042 6.063121 45 H 2.570086 3.922072 3.504004 8.052603 4.427757 46 H 2.756712 4.791868 4.175185 8.555633 5.069987 47 H 2.695437 4.495011 4.396462 9.427634 5.581925 48 H 3.437629 5.711869 5.399780 10.230790 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039258 9.088207 9.051436 7.958910 6.743585 27 C 8.741852 9.660652 9.427675 8.221718 7.128744 28 C 10.123726 11.046641 10.796260 9.572104 8.499432 29 C 10.855942 11.877904 11.756394 10.590674 9.437932 30 C 10.305144 11.424346 11.464033 10.394464 9.156288 31 C 8.941868 10.082098 10.177187 9.156393 7.889058 32 H 8.037852 8.492133 8.202409 7.416479 6.900952 33 H 9.087106 10.060640 10.124575 9.229565 8.163907 34 H 5.159273 6.045107 5.876337 4.760275 3.578632 35 H 6.797741 8.069428 8.394876 7.546078 6.169954 36 H 2.925084 4.245388 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134846 8.768146 7.507089 6.515318 42 H 11.935330 12.947745 12.800227 11.615196 10.482601 43 H 11.012027 12.183266 12.308775 11.288460 10.018306 44 H 7.008952 8.169706 8.489828 7.733248 6.498572 45 H 5.362448 6.454188 6.740739 6.028587 4.845911 46 H 6.426898 7.412568 7.281953 6.126549 4.895071 47 H 6.781609 7.935104 8.076608 7.110914 5.798662 48 H 7.826551 8.927473 8.917199 7.806489 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538755 5.469477 6.254166 7.026238 7.080636 33 H 3.040269 3.527272 3.895301 3.877566 3.430229 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064975 36 H 7.287525 8.327886 9.606345 10.008030 9.165496 37 H 8.326410 9.167687 10.531434 11.147421 10.472939 38 H 10.061825 10.679238 12.065380 12.865160 12.364981 39 H 8.196444 8.277209 9.579724 10.692829 10.636788 40 H 5.934647 6.204077 7.555340 8.545907 8.357370 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348275 3.695840 4.802795 5.519163 5.292187 47 H 4.008167 4.731922 5.658272 5.991890 5.437159 48 H 2.668164 3.178416 3.940006 4.283142 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384116 0.000000 33 H 2.974552 4.164678 0.000000 34 H 4.434888 4.950611 4.913434 0.000000 35 H 2.795592 7.125433 4.725420 3.519430 0.000000 36 H 7.804267 8.852308 8.521395 5.292208 5.201300 37 H 9.091301 8.502442 9.252799 5.688007 6.804477 38 H 11.009238 9.259724 10.901114 7.068907 8.938568 39 H 9.471144 7.452719 9.514707 5.040321 8.089232 40 H 7.146280 6.508854 7.576496 2.788295 5.628603 41 H 3.371775 5.127269 4.112878 3.184805 4.515874 42 H 3.388295 7.785667 4.639528 6.936893 6.027644 43 H 2.134418 7.874701 3.947429 6.557148 4.532978 44 H 2.797411 5.164553 2.698685 3.628767 2.582695 45 H 4.098318 4.601376 3.800508 2.523082 3.094030 46 H 4.289820 7.314881 6.172601 2.630109 3.062831 47 H 4.443120 8.542945 6.760337 3.901386 2.515376 48 H 3.113501 7.776564 5.645941 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305742 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752439 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869265 10.176438 7.457815 5.543113 42 H 11.070238 12.230518 13.939299 11.678454 9.571285 43 H 9.653207 11.093998 13.090598 11.585132 9.263803 44 H 5.957508 7.007637 8.972091 8.262033 6.071098 45 H 4.828184 5.471296 7.275478 6.600941 4.537714 46 H 5.804939 6.862507 8.439999 6.354694 4.010012 47 H 5.388615 6.970190 8.868779 7.527590 5.132636 48 H 6.710725 8.106136 9.919338 8.072235 5.681523 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524321 6.482470 6.128967 4.755612 4.375892 47 H 4.897001 6.912707 6.021866 4.917777 4.847731 48 H 3.518094 5.185990 4.624889 4.443374 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118083079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000033 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3268 2984. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000006 -0.000003202 -0.000001426 2 9 -0.000000975 -0.000001392 -0.000000314 3 9 0.000001292 0.000003256 0.000001023 4 8 0.000000516 0.000000978 0.000000240 5 7 -0.000002024 0.000000825 0.000000984 6 7 -0.000002343 0.000001508 0.000001294 7 7 -0.000002984 0.000002267 0.000001783 8 7 0.000000530 -0.000001129 -0.000000596 9 7 0.000001229 0.000001218 0.000000122 10 6 -0.000002964 0.000002551 0.000002179 11 6 -0.000002868 0.000001341 0.000001515 12 6 -0.000001578 -0.000000264 0.000000377 13 6 -0.000000049 0.000000014 -0.000000037 14 6 0.000000541 -0.000001291 -0.000000739 15 6 0.000002090 -0.000000848 -0.000001041 16 6 0.000000623 -0.000001595 -0.000000805 17 6 0.000000179 -0.000002912 -0.000001349 18 6 0.000000521 -0.000001699 -0.000000913 19 6 0.000001259 0.000000592 0.000000153 20 6 0.000000617 -0.000001086 -0.000000674 21 6 0.000000103 -0.000001698 -0.000000832 22 6 0.000000130 -0.000001085 -0.000000519 23 6 0.000000855 0.000000159 -0.000000365 24 6 0.000001495 0.000000741 -0.000000193 25 6 0.000001155 0.000000218 -0.000000319 26 6 0.000000038 0.000000506 0.000000218 27 6 0.000000604 0.000001724 0.000000550 28 6 0.000000647 0.000002122 0.000000782 29 6 0.000000201 0.000001397 0.000000554 30 6 -0.000000397 0.000000209 0.000000195 31 6 -0.000000423 -0.000000237 0.000000102 32 1 -0.000003049 0.000003188 0.000002333 33 1 -0.000002748 0.000000911 0.000001247 34 1 0.000000476 0.000000623 0.000000142 35 1 0.000000192 -0.000001848 -0.000000869 36 1 -0.000000077 -0.000003643 -0.000001583 37 1 -0.000000430 -0.000002641 -0.000001003 38 1 -0.000000114 -0.000001593 -0.000000635 39 1 0.000001948 0.000001663 0.000000140 40 1 0.000001657 0.000000607 -0.000000210 41 1 0.000001002 0.000002283 0.000000668 42 1 0.000000264 0.000001777 0.000000681 43 1 -0.000000764 -0.000000400 0.000000042 44 1 -0.000001995 -0.000000968 0.000000197 45 1 -0.000001601 -0.000000643 0.000000190 46 1 0.000002506 -0.000000180 -0.000000840 47 1 0.000002535 -0.000001732 -0.000001535 48 1 0.000002185 -0.000000593 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001383 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 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= 2.14D-11 DEPred=-8.66D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.13808979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.095690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944605 6.662045 2 9 0 -2.015804 10.801288 2.890775 3 9 0 2.345729 9.537553 -0.061201 4 8 0 1.107303 8.410627 4.436696 5 7 0 1.135662 11.166835 5.059066 6 7 0 2.180012 10.896480 5.867480 7 7 0 2.709490 12.546071 4.417471 8 7 0 -0.482223 7.355799 6.490063 9 7 0 3.711462 4.228863 12.043210 10 6 0 3.096606 11.747732 5.447579 11 6 0 1.470273 12.146269 4.199423 12 6 0 -0.086467 10.391523 5.136530 13 6 0 -0.045270 9.172135 4.180292 14 6 0 -1.329641 8.305979 4.364298 15 6 0 -1.301543 7.077273 3.445366 16 6 0 -1.462142 7.859059 5.796987 17 6 0 -2.194857 7.254602 8.033998 18 6 0 -0.875717 7.013212 7.768943 19 6 0 2.937659 4.701851 11.323420 20 6 0 0.107755 6.425903 8.697058 21 6 0 -0.142640 6.375293 10.074511 22 6 0 0.779762 5.807927 10.939359 23 6 0 1.975777 5.288813 10.429601 24 6 0 2.242301 5.341845 9.057284 25 6 0 1.310352 5.908289 8.200335 26 6 0 0.058544 9.665422 2.742074 27 6 0 1.172713 9.356777 1.962733 28 6 0 1.261823 9.847905 0.669262 29 6 0 0.281012 10.645948 0.102852 30 6 0 -0.835395 10.960050 0.871436 31 6 0 -0.924256 10.467950 2.162705 32 1 0 4.075253 11.798978 5.903082 33 1 0 0.787116 12.529954 3.453923 34 1 0 0.980998 7.981519 5.302115 35 1 0 -2.195646 8.925370 4.117021 36 1 0 -2.751484 7.049403 8.936283 37 1 0 -1.056526 6.797024 10.478914 38 1 0 0.584893 5.771836 12.005115 39 1 0 3.171417 4.938580 8.670663 40 1 0 1.506010 5.947060 7.135041 41 1 0 1.964453 8.741293 2.369784 42 1 0 0.393633 11.009092 -0.911523 43 1 0 -1.635854 11.580348 0.485820 44 1 0 -0.933736 11.037858 4.901428 45 1 0 -0.172720 10.050792 6.169869 46 1 0 -0.412659 6.478408 3.654126 47 1 0 -2.188553 6.461743 3.609473 48 1 0 -1.281109 7.383873 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225983 4.799452 0.000000 5 N 5.454573 3.842766 5.507809 2.825745 0.000000 6 N 5.983039 5.145357 6.084686 3.062240 1.348069 7 N 7.641346 5.263409 5.407588 4.435005 2.188806 8 N 2.555610 5.213265 7.461664 2.802779 4.380559 9 N 9.344185 12.639834 13.287746 9.062442 10.175877 10 C 7.256656 5.793940 5.982922 4.014409 2.081751 11 C 6.585856 3.959074 5.071956 3.760727 1.345452 12 C 4.073053 2.988923 5.801832 2.416362 1.449383 13 C 4.022413 2.863564 4.882691 1.405014 2.479047 14 C 2.842271 2.978029 5.883040 2.440264 3.839911 15 C 3.722922 3.832235 5.625974 2.926279 5.026780 16 C 1.734530 4.172448 7.185791 2.959167 4.270187 17 C 1.717148 6.250103 9.558297 5.018092 5.937015 18 C 2.539683 6.280592 8.835223 4.121773 5.351790 19 C 8.189208 11.526032 12.383214 8.033193 9.180705 20 C 3.984726 7.574062 9.560230 4.805092 6.063663 21 C 4.697105 8.643161 10.905253 6.122900 7.053199 22 C 6.072068 9.875654 11.720695 7.011844 7.963818 23 C 6.755773 10.156476 11.324557 6.812847 8.006221 24 C 6.293488 9.271613 10.038000 5.661756 7.151287 25 C 4.977502 7.949602 9.082761 4.524147 6.127837 26 C 5.240025 2.369646 3.620210 2.355027 2.963592 27 C 6.417392 3.621397 2.346265 2.649523 3.586776 28 C 7.575367 4.072701 1.343409 4.035245 4.585397 29 C 7.800301 3.615524 2.349150 4.945869 5.056264 30 C 6.866681 2.344419 3.607334 4.794238 4.632934 31 C 5.546920 1.353764 4.062536 3.678430 3.622239 32 H 8.060458 6.868068 6.608931 4.737081 3.123005 33 H 6.736600 3.340926 4.872354 4.247025 2.134493 34 H 4.172155 4.769327 5.748817 0.974185 3.198317 35 H 2.833385 2.248353 6.201322 3.358069 4.124224 36 H 2.453229 7.153043 10.636126 6.081895 6.862649 37 H 4.418207 8.633319 11.409640 6.617725 7.299020 38 H 6.771835 10.729874 12.762334 8.032254 8.812318 39 H 7.120628 9.730659 9.903423 5.851680 7.481918 40 H 4.918036 7.347142 8.085955 3.675485 5.629643 41 H 6.583255 4.511924 2.586328 2.261895 3.715156 42 H 8.832771 4.506222 2.588272 5.988722 6.018590 43 H 7.288761 2.556386 4.508353 5.760336 5.363476 44 H 4.097122 2.295552 6.134614 3.359190 2.079397 45 H 3.530527 3.835709 6.740344 2.707857 2.047266 46 H 4.207397 4.673336 5.547138 2.579955 5.133469 47 H 3.480954 4.402048 6.595012 3.917285 5.940507 48 H 4.618735 3.530176 4.882203 3.304297 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473425 6.435961 0.000000 9 N 9.216404 11.328363 7.629035 0.000000 10 C 1.319504 1.359532 5.760544 10.020668 0.000000 11 C 2.201843 1.320244 5.657550 11.368079 2.088464 12 C 2.434378 3.602291 3.347281 10.005242 3.473904 13 C 3.282050 4.362156 2.970698 10.018705 4.255714 14 C 4.613883 5.856260 2.477868 10.049939 5.710589 15 C 5.707382 6.851359 3.165287 10.352130 6.720548 16 C 4.743014 6.424458 1.301486 8.885933 6.002170 17 C 6.090694 8.070411 2.308050 7.753288 7.407926 18 C 5.294602 7.395850 1.381209 6.860333 6.601800 19 C 8.289436 10.453515 6.488480 1.157837 9.175795 20 C 5.682149 7.908246 2.466498 5.386132 6.914782 21 C 6.598102 8.843939 3.731619 4.830843 7.795147 22 C 7.319702 9.573999 4.876962 3.508105 8.414791 23 C 7.231915 9.452610 5.082732 2.596118 8.233738 24 C 6.405677 8.581783 4.250843 3.508977 7.402378 25 C 5.574995 7.767097 2.869433 4.832545 6.698318 26 C 3.972945 4.258240 4.435561 11.375901 4.570076 27 C 4.316525 4.308018 5.219142 11.591237 4.643509 28 C 5.381826 4.839928 6.567648 12.920567 5.459677 29 C 6.074529 5.303198 7.225238 13.982815 6.140652 30 C 5.835852 5.258900 6.684633 13.812724 6.084584 31 C 4.852368 4.754647 5.348542 12.571415 5.347483 32 H 2.099455 2.151859 6.391946 9.753982 1.080675 33 H 3.230116 2.150396 6.131985 12.297795 3.149647 34 H 3.202229 4.960384 1.985891 8.184145 4.322189 35 H 5.108401 6.104105 3.321249 10.944203 6.143618 36 H 6.966865 8.969685 3.350733 7.705719 8.273180 37 H 6.967500 9.163816 4.068537 5.637037 8.189772 38 H 8.153339 10.391175 5.836393 3.486782 9.220700 39 H 6.658626 8.727941 4.893573 3.488469 7.533819 40 H 5.153421 7.237437 2.520637 5.648570 6.247025 41 H 4.114022 4.384568 4.988237 10.816156 4.448962 42 H 7.011327 6.010297 8.300430 14.993485 6.949088 43 H 6.632554 5.939067 7.431595 14.704129 6.858808 44 H 3.263230 3.972658 4.035490 10.906206 4.128663 45 H 2.518328 4.195766 2.731538 9.136622 3.753639 46 H 5.580344 6.866370 2.969375 9.614861 6.580060 47 H 6.621922 7.852563 3.465356 10.532039 7.697612 48 H 6.029990 6.830429 4.170219 11.310430 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338069 1.550160 0.000000 14 C 4.755473 2.547806 1.560030 0.000000 15 C 5.826344 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956697 2.519007 1.506616 2.483365 17 C 7.215646 4.762447 4.811311 3.914166 4.678141 18 C 6.677829 4.354939 4.269544 3.670000 4.344969 19 C 10.407877 8.932822 8.938992 8.923506 9.256198 20 C 7.403226 5.333031 5.288325 4.936963 5.476375 21 C 8.391800 6.365290 6.524847 6.143537 6.766195 22 C 9.277829 7.445302 7.594970 7.343110 7.880546 23 C 9.278758 7.635909 7.630117 7.537704 7.919530 24 C 8.396131 6.804022 6.609777 6.600680 6.860333 25 C 7.412507 5.606906 5.352677 5.237715 5.549618 26 C 3.204910 2.506326 1.524001 2.531156 3.007153 27 C 3.587839 3.567803 2.536758 3.624012 3.676450 28 C 4.217578 4.697860 3.806900 4.769330 4.685509 29 C 4.521858 5.053483 4.347885 5.121482 5.139292 30 C 4.218853 4.367510 3.843106 4.414574 4.681706 31 C 3.563530 3.090529 2.553901 3.112149 3.644757 32 H 3.131930 4.459647 5.181411 6.616780 7.566030 33 H 1.081521 2.857832 3.534887 4.811591 5.839032 34 H 4.335949 2.641026 1.931134 2.514721 3.078177 35 H 4.880567 2.763627 2.165413 1.093049 2.160093 36 H 8.138741 5.719283 5.869330 4.950118 5.679196 37 H 8.627348 6.511721 6.807087 6.303973 7.043393 38 H 10.116625 8.304799 8.554940 8.274624 8.861835 39 H 8.650818 7.269009 6.959418 7.081220 7.203133 40 H 6.859250 5.126722 4.640918 4.613288 4.772152 41 H 3.896877 3.818955 2.739078 3.875388 3.820022 42 H 5.345475 6.098429 5.430803 6.173393 6.108625 43 H 4.874335 5.044107 4.688131 5.085062 5.398922 44 H 2.738730 1.091277 2.188682 2.812190 4.235756 45 H 3.312568 1.091479 2.178692 2.764584 4.187955 46 H 5.997285 4.197188 2.769113 2.164536 1.091942 47 H 6.785933 4.711034 3.502245 2.169954 1.092061 48 H 5.787798 4.239951 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609051 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715915 3.024643 2.501996 3.721347 1.400941 22 C 5.973045 4.402538 3.774236 2.455082 2.421033 23 C 6.315581 5.195905 4.264232 1.438281 2.790015 24 C 5.539747 4.939040 3.765013 2.455298 2.420998 25 C 4.155515 3.758552 2.487137 3.722537 1.400320 26 C 3.861078 6.236532 5.759902 10.323073 6.779287 27 C 4.887445 7.253960 6.587901 10.602161 7.421273 28 C 6.137512 8.538922 7.937886 11.949953 8.802697 29 C 6.574839 8.974087 8.561761 12.972710 9.575969 30 C 5.854059 8.178068 7.946997 12.753234 9.093316 31 C 4.505956 6.812645 6.585399 11.492649 7.752482 32 H 6.796835 8.031590 7.134220 9.002411 7.239978 33 H 5.689145 7.595959 7.198531 11.306326 8.075360 34 H 2.495762 4.251782 3.235777 7.130278 3.835119 35 H 2.120691 4.258424 4.328406 9.804138 5.703484 36 H 3.489000 1.079841 2.209636 6.601194 2.936192 37 H 4.817975 2.735468 2.724587 4.588732 2.160623 38 H 6.862048 5.069060 4.649683 2.673029 3.405687 39 H 6.185231 5.879302 4.636431 2.673537 3.405709 40 H 3.775719 4.026686 2.685355 4.598117 2.150420 41 H 4.926013 7.182857 6.340642 9.870755 6.988759 42 H 7.640073 10.040858 9.639958 13.998113 10.649515 43 H 6.487424 8.717773 8.630204 13.626603 9.850529 44 H 3.344548 5.071139 4.942042 9.817060 6.063138 45 H 2.570086 3.922078 3.504016 8.052621 4.427772 46 H 2.756713 4.791867 4.175183 8.555632 5.069985 47 H 2.695438 4.495007 4.396459 9.427632 5.581921 48 H 3.437629 5.711866 5.399779 10.230791 6.521899 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039282 9.088229 9.051439 7.958894 6.743566 27 C 8.741873 9.660671 9.427677 8.221700 7.128723 28 C 10.123747 11.046660 10.796262 9.572086 8.499411 29 C 10.855964 11.877924 11.756397 10.590657 9.437912 30 C 10.305169 11.424368 11.464037 10.394448 9.156270 31 C 8.941893 10.082121 10.177192 9.156378 7.889041 32 H 8.037898 8.492175 8.202404 7.416419 6.900889 33 H 9.087160 10.060688 10.124580 9.229525 8.163862 34 H 5.159292 6.045124 5.876340 4.760259 3.578609 35 H 6.797750 8.069436 8.394878 7.546073 6.169947 36 H 2.925073 4.245382 5.260862 5.279041 4.282787 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330703 9.134864 8.768146 7.507070 6.515296 42 H 11.935352 12.947765 12.800229 11.615179 10.482582 43 H 11.012052 12.183289 12.308781 11.288446 10.018290 44 H 7.009003 8.169753 8.489846 7.733234 6.498553 45 H 5.362502 6.454236 6.740756 6.028571 4.845887 46 H 6.426887 7.412559 7.281951 6.126557 4.895081 47 H 6.781589 7.935087 8.076605 7.110927 5.798678 48 H 7.826546 8.927468 8.917199 7.806493 6.524544 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538771 5.469500 6.254194 7.026266 7.080659 33 H 3.040245 3.527235 3.895262 3.877538 3.430216 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064976 36 H 7.287525 8.327886 9.606345 10.008030 9.165496 37 H 8.326451 9.167725 10.531472 11.147462 10.472981 38 H 10.061858 10.679268 12.065410 12.865192 12.365015 39 H 8.196413 8.277174 9.579689 10.692796 10.636757 40 H 5.934604 6.204033 7.555297 8.545867 8.357332 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987366 4.914030 4.965434 4.031942 45 H 3.457133 4.471223 5.688211 6.113001 5.416575 46 H 3.348272 3.695839 4.802793 5.519159 5.292182 47 H 4.008165 4.731922 5.658271 5.991888 5.437155 48 H 2.668162 3.178417 3.940005 4.283139 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384133 0.000000 33 H 2.974542 4.164678 0.000000 34 H 4.434887 4.950613 4.913416 0.000000 35 H 2.795593 7.125434 4.725420 3.519427 0.000000 36 H 7.804267 8.852294 8.521408 5.292205 5.201297 37 H 9.091344 8.502526 9.252892 5.688039 6.804494 38 H 11.009272 9.259798 10.901189 7.068933 8.938579 39 H 9.471114 7.452617 9.514632 5.040291 8.089222 40 H 7.146241 6.508739 7.576406 2.788240 5.628590 41 H 3.371775 5.127291 4.112837 3.184808 4.515876 42 H 3.388295 7.785698 4.639501 6.936893 6.027646 43 H 2.134419 7.874724 3.947426 6.557147 4.532979 44 H 2.797408 5.164551 2.698695 3.628768 2.582695 45 H 4.098316 4.601370 3.800512 2.523084 3.094024 46 H 4.289816 7.314891 6.172581 2.630112 3.062831 47 H 4.443117 8.542950 6.760325 3.901386 2.515376 48 H 3.113495 7.776577 5.645921 3.730010 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305708 0.000000 38 H 4.709705 2.464662 0.000000 39 H 6.293400 4.959747 4.301510 0.000000 40 H 4.752460 4.297734 4.959514 2.479667 0.000000 41 H 8.259628 8.869300 10.176466 7.457779 5.543066 42 H 11.070238 12.230558 13.939331 11.678420 9.571245 43 H 9.653208 11.094041 13.090634 11.585103 9.263767 44 H 5.957519 7.007718 8.972156 8.261998 6.071046 45 H 4.828188 5.471379 7.275543 6.600904 4.537654 46 H 5.804938 6.862493 8.439986 6.354708 4.010035 47 H 5.388611 6.970159 8.868753 7.527613 5.132672 48 H 6.710722 8.106129 9.919331 8.072242 5.681534 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962645 4.503872 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524322 6.482465 6.128961 4.755614 4.375895 47 H 4.897003 6.912704 6.021861 4.917778 4.847730 48 H 3.518097 5.185987 4.624882 4.443371 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117641478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000050 -0.000005 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1357 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1357 716. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000056 -0.000003245 -0.000001389 2 9 -0.000001104 -0.000001305 -0.000000323 3 9 0.000001176 0.000003286 0.000001119 4 8 0.000000498 0.000001023 0.000000312 5 7 -0.000002360 0.000000647 0.000001016 6 7 -0.000002370 0.000001889 0.000001759 7 7 -0.000003408 0.000002777 0.000002514 8 7 0.000000842 -0.000000905 -0.000000645 9 7 0.000001275 0.000001159 0.000000171 10 6 -0.000002458 0.000001979 0.000001294 11 6 -0.000002575 0.000001207 0.000001191 12 6 -0.000001318 -0.000000157 0.000000300 13 6 -0.000000120 -0.000000242 0.000000233 14 6 0.000000706 -0.000000994 -0.000000705 15 6 0.000001922 -0.000000979 -0.000001028 16 6 0.000000290 -0.000001793 -0.000000857 17 6 0.000000008 -0.000002974 -0.000001280 18 6 0.000000366 -0.000001597 -0.000001062 19 6 0.000000951 0.000000836 -0.000000175 20 6 0.000000492 -0.000001057 -0.000000539 21 6 0.000000077 -0.000001630 -0.000000643 22 6 0.000000257 -0.000001058 -0.000000539 23 6 0.000001002 0.000000050 -0.000000109 24 6 0.000001352 0.000000734 -0.000000276 25 6 0.000001512 -0.000000050 -0.000000388 26 6 0.000000127 0.000000524 0.000000123 27 6 0.000000601 0.000001636 0.000000632 28 6 0.000000802 0.000002116 0.000000513 29 6 0.000000139 0.000001441 0.000000621 30 6 -0.000000377 0.000000203 0.000000239 31 6 -0.000000412 -0.000000211 -0.000000193 32 1 -0.000003078 0.000003174 0.000002383 33 1 -0.000002759 0.000000988 0.000001271 34 1 0.000000568 0.000000604 0.000000022 35 1 0.000000171 -0.000001941 -0.000000840 36 1 -0.000000016 -0.000003701 -0.000001580 37 1 -0.000000401 -0.000002546 -0.000001006 38 1 -0.000000118 -0.000001522 -0.000000642 39 1 0.000001934 0.000001610 0.000000119 40 1 0.000001615 0.000000570 -0.000000253 41 1 0.000001006 0.000002259 0.000000734 42 1 0.000000298 0.000001771 0.000000697 43 1 -0.000000782 -0.000000399 0.000000091 44 1 -0.000002025 -0.000001032 0.000000248 45 1 -0.000001705 -0.000000652 0.000000214 46 1 0.000002550 -0.000000159 -0.000000830 47 1 0.000002592 -0.000001719 -0.000001545 48 1 0.000002200 -0.000000616 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001387 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 0.000000079 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= 5.18D-11 DEPred=-4.10D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.15353722D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495691D-03 Quartic linear search produced a step of -0.81552. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 -0.00000 0.00000 1.94487 A16 1.90321 -0.00000 -0.00000 0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91084 0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A44 2.24707 -0.00000 -0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 0.00000 2.06262 A76 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 0.00000 2.12353 A78 2.07876 0.00000 -0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D2 3.12109 0.00000 0.00000 -0.00001 -0.00000 3.12109 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22660 -0.00000 -0.00000 -0.00000 -0.00001 1.22660 D6 -0.89398 0.00000 -0.00000 -0.00000 -0.00001 -0.89399 D7 -2.99175 0.00000 -0.00000 -0.00000 -0.00001 -2.99176 D8 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 -0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 -0.00000 0.00000 0.00000 -3.07848 D13 0.07125 0.00000 0.00000 0.00000 0.00000 0.07125 D14 -1.57555 0.00000 0.00001 0.00000 0.00002 -1.57553 D15 2.56946 -0.00000 0.00001 0.00000 0.00002 2.56948 D16 0.51648 0.00000 0.00001 0.00000 0.00002 0.51650 D17 1.48810 0.00000 0.00001 0.00000 0.00001 1.48812 D18 -0.65008 0.00000 0.00001 0.00000 0.00002 -0.65006 D19 -2.70305 0.00000 0.00001 0.00000 0.00002 -2.70304 D20 -0.00324 0.00000 0.00001 -0.00000 0.00000 -0.00324 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00001 0.00000 -0.00001 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 -0.00000 0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00658 -0.00000 -0.00000 0.00000 0.00000 -0.00658 D27 -3.12776 -0.00000 -0.00000 0.00001 0.00000 -3.12776 D28 0.01251 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0.00411 D101 -3.11038 0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 0.00000 -3.13908 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 0.000027 0.000004 NO Predicted change in Energy=-2.056874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.944572 6.662033 2 9 0 -2.015802 10.801290 2.890777 3 9 0 2.345735 9.537560 -0.061196 4 8 0 1.107306 8.410626 4.436697 5 7 0 1.135658 11.166837 5.059070 6 7 0 2.180018 10.896475 5.867469 7 7 0 2.709474 12.546088 4.417477 8 7 0 -0.482220 7.355802 6.490062 9 7 0 3.711461 4.228871 12.043216 10 6 0 3.096606 11.747733 5.447567 11 6 0 1.470256 12.146284 4.199437 12 6 0 -0.086467 10.391520 5.136535 13 6 0 -0.045268 9.172134 4.180294 14 6 0 -1.329638 8.305977 4.364296 15 6 0 -1.301540 7.077275 3.445360 16 6 0 -1.462142 7.859052 5.796983 17 6 0 -2.194863 7.254571 8.033987 18 6 0 -0.875718 7.013203 7.768938 19 6 0 2.937658 4.701858 11.323424 20 6 0 0.107755 6.425900 8.697056 21 6 0 -0.142620 6.375339 10.074515 22 6 0 0.779782 5.807976 10.939365 23 6 0 1.975776 5.288817 10.429603 24 6 0 2.242280 5.341802 9.057280 25 6 0 1.310332 5.908243 8.200329 26 6 0 0.058547 9.665425 2.742077 27 6 0 1.172717 9.356781 1.962737 28 6 0 1.261828 9.847911 0.669267 29 6 0 0.281018 10.645954 0.102856 30 6 0 -0.835391 10.960055 0.871439 31 6 0 -0.924253 10.467953 2.162707 32 1 0 4.075257 11.798977 5.903061 33 1 0 0.787090 12.529979 3.453951 34 1 0 0.981002 7.981520 5.302117 35 1 0 -2.195644 8.925369 4.117020 36 1 0 -2.751492 7.049354 8.936266 37 1 0 -1.056489 6.797107 10.478919 38 1 0 0.584930 5.771922 12.005125 39 1 0 3.171381 4.938503 8.670658 40 1 0 1.505973 5.946978 7.135030 41 1 0 1.964457 8.741297 2.369788 42 1 0 0.393639 11.009099 -0.911518 43 1 0 -1.635850 11.580352 0.485823 44 1 0 -0.933739 11.037852 4.901435 45 1 0 -0.172719 10.050787 6.169873 46 1 0 -0.412653 6.478411 3.654118 47 1 0 -2.188548 6.461741 3.609467 48 1 0 -1.281108 7.383877 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825002 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454591 3.842762 5.507809 2.825748 0.000000 6 N 5.983064 5.145353 6.084668 3.062232 1.348069 7 N 7.641364 5.263399 5.407593 4.435015 2.188806 8 N 2.555611 5.213263 7.461661 2.802777 4.380555 9 N 9.344183 12.639832 13.287745 9.062440 10.175874 10 C 7.256679 5.793932 5.982905 4.014407 2.081751 11 C 6.585871 3.959066 5.071972 3.760740 1.345452 12 C 4.073070 2.988925 5.801833 2.416363 1.449382 13 C 4.022420 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978030 5.883039 2.440264 3.839911 15 C 3.722912 3.832234 5.625972 2.926280 5.026780 16 C 1.734530 4.172450 7.185791 2.959168 4.270191 17 C 1.717148 6.250111 9.558298 5.018095 5.937030 18 C 2.539683 6.280593 8.835222 4.121772 5.351794 19 C 8.189205 11.526030 12.383213 8.033191 9.180702 20 C 3.984725 7.574062 9.560229 4.805091 6.063664 21 C 4.697107 8.643144 10.905237 6.122883 7.053165 22 C 6.072069 9.875639 11.720681 7.011830 7.963788 23 C 6.755771 10.156473 11.324556 6.812845 8.006219 24 C 6.293484 9.271625 10.038013 5.661770 7.151317 25 C 4.977498 7.949618 9.082776 4.524165 6.127874 26 C 5.240031 2.369647 3.620210 2.355026 2.963590 27 C 6.417395 3.621397 2.346265 2.649522 3.586775 28 C 7.575370 4.072701 1.343409 4.035244 4.585397 29 C 7.800306 3.615524 2.349150 4.945869 5.056262 30 C 6.866687 2.344419 3.607334 4.794238 4.632931 31 C 5.546928 1.353765 4.062536 3.678431 3.622236 32 H 8.060484 6.868059 6.608904 4.737075 3.123005 33 H 6.736610 3.340918 4.872392 4.247046 2.134494 34 H 4.172161 4.769328 5.748816 0.974185 3.198318 35 H 2.833388 2.248354 6.201322 3.358069 4.124223 36 H 2.453231 7.153055 10.636128 6.081899 6.862671 37 H 4.418210 8.633288 11.409611 6.617696 7.298959 38 H 6.771838 10.729850 12.762311 8.032231 8.812269 39 H 7.120623 9.730681 9.903448 5.851707 7.481970 40 H 4.918029 7.347171 8.085986 3.675528 5.629714 41 H 6.583256 4.511924 2.586328 2.261893 3.715157 42 H 8.832775 4.506222 2.588272 5.988721 6.018588 43 H 7.288768 2.556385 4.508353 5.760336 5.363473 44 H 4.097136 2.295554 6.134617 3.359190 2.079397 45 H 3.530547 3.835712 6.740344 2.707857 2.047267 46 H 4.207389 4.673334 5.547131 2.579954 5.133469 47 H 3.480937 4.402050 6.595010 3.917284 5.940508 48 H 4.618726 3.530175 4.882203 3.304300 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473422 6.435961 0.000000 9 N 9.216404 11.328370 7.629034 0.000000 10 C 1.319505 1.359532 5.760543 10.020674 0.000000 11 C 2.201843 1.320244 5.657548 11.368082 2.088464 12 C 2.434379 3.602290 3.347274 10.005235 3.473904 13 C 3.282043 4.362159 2.970693 10.018702 4.255710 14 C 4.613880 5.856261 2.477868 10.049939 5.710587 15 C 5.707377 6.851363 3.165292 10.352135 6.720544 16 C 4.743020 6.424463 1.301486 8.885932 6.002176 17 C 6.090718 8.070429 2.308050 7.753285 7.407950 18 C 5.294611 7.395858 1.381209 6.860332 6.601811 19 C 8.289436 10.453522 6.488480 1.157837 9.175801 20 C 5.682155 7.908252 2.466498 5.386131 6.914790 21 C 6.598072 8.843905 3.731613 4.830843 7.795117 22 C 7.319673 9.573970 4.876957 3.508105 8.414763 23 C 7.231916 9.452616 5.082731 2.596118 8.233744 24 C 6.405714 8.581829 4.250848 3.508976 7.402422 25 C 5.575038 7.767146 2.869440 4.832544 6.698367 26 C 3.972933 4.258239 4.435558 11.375898 4.570064 27 C 4.316508 4.308022 5.219139 11.591235 4.643494 28 C 5.381809 4.839930 6.567646 12.920566 5.459660 29 C 6.074514 5.303194 7.225236 13.982813 6.140634 30 C 5.835841 5.258893 6.684631 13.812721 6.084569 31 C 4.852358 4.754640 5.348540 12.571413 5.347471 32 H 2.099454 2.151859 6.391946 9.753991 1.080675 33 H 3.230116 2.150396 6.131984 12.297797 3.149647 34 H 3.202222 4.960392 1.985890 8.184143 4.322187 35 H 5.108399 6.104102 3.321248 10.944201 6.143615 36 H 6.966896 8.969709 3.350733 7.705713 8.273212 37 H 6.967443 9.163751 4.068526 5.637038 8.189713 38 H 8.153292 10.391122 5.836386 3.486783 9.220651 39 H 6.658686 8.728016 4.893581 3.488468 7.533892 40 H 5.153501 7.237525 2.520651 5.648570 6.247112 41 H 4.114004 4.384577 4.988234 10.816155 4.448948 42 H 7.011312 6.010293 8.300428 14.993484 6.949070 43 H 6.632544 5.939056 7.431593 14.704126 6.858794 44 H 3.263233 3.972655 4.035480 10.906197 4.128665 45 H 2.518334 4.195767 2.731530 9.136613 3.753644 46 H 5.580337 6.866375 2.969383 9.614869 6.580055 47 H 6.621919 7.852566 3.465361 10.532043 7.697609 48 H 6.029984 6.830432 4.170224 11.310437 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534583 0.000000 16 C 5.434287 2.956699 2.519008 1.506616 2.483365 17 C 7.215658 4.762458 4.811315 3.914166 4.678136 18 C 6.677833 4.354939 4.269543 3.670000 4.344969 19 C 10.407879 8.932815 8.938989 8.923506 9.256203 20 C 7.403228 5.333027 5.288323 4.936963 5.476378 21 C 8.391764 6.365258 6.524828 6.143531 6.766203 22 C 9.277798 7.445274 7.594953 7.343105 7.880554 23 C 9.278759 7.635902 7.630114 7.537703 7.919535 24 C 8.396168 6.804040 6.609789 6.600685 6.860334 25 C 7.412548 5.606930 5.352693 5.237721 5.549616 26 C 3.204916 2.506326 1.524002 2.531156 3.007152 27 C 3.587852 3.567804 2.536758 3.624011 3.676448 28 C 4.217590 4.697861 3.806900 4.769329 4.685507 29 C 4.521865 5.053485 4.347885 5.121482 5.139289 30 C 4.218853 4.367512 3.843107 4.414573 4.681703 31 C 3.563529 3.090530 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181405 6.616777 7.566024 33 H 1.081521 2.857831 3.534900 4.811596 5.839044 34 H 4.335958 2.641024 1.931134 2.514724 3.078182 35 H 4.880565 2.763627 2.165413 1.093049 2.160093 36 H 8.138759 5.719299 5.869336 4.950119 5.679189 37 H 8.627283 6.511667 6.807055 6.303960 7.043401 38 H 10.116573 8.304757 8.554915 8.274616 8.861845 39 H 8.650881 7.269044 6.959441 7.081229 7.203131 40 H 6.859328 5.126774 4.640953 4.613300 4.772145 41 H 3.896894 3.818954 2.739077 3.875387 3.820021 42 H 5.345481 6.098431 5.430804 6.173392 6.108622 43 H 4.874331 5.044108 4.688132 5.085061 5.398919 44 H 2.738725 1.091277 2.188682 2.812186 4.235753 45 H 3.312566 1.091479 2.178692 2.764585 4.187957 46 H 5.997292 4.197187 2.769111 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721348 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400320 26 C 3.861079 6.236536 5.759901 10.323070 6.779286 27 C 4.887445 7.253962 6.587899 10.602160 7.421271 28 C 6.137512 8.538924 7.937885 11.949951 8.802696 29 C 6.574839 8.974090 8.561760 12.972708 9.575967 30 C 5.854060 8.178072 7.946997 12.753231 9.093314 31 C 4.505957 6.812650 6.585399 11.492647 7.752480 32 H 6.796841 8.031617 7.134233 9.002420 7.239989 33 H 5.689148 7.595966 7.198532 11.306327 8.075360 34 H 2.495765 4.251786 3.235777 7.130275 3.835118 35 H 2.120692 4.258426 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735482 2.724586 4.588733 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775725 4.026675 2.685354 4.598118 2.150420 41 H 4.926013 7.182857 6.340640 9.870754 6.988757 42 H 7.640073 10.040861 9.639957 13.998112 10.649514 43 H 6.487424 8.717778 8.630204 13.626601 9.850527 44 H 3.344546 5.071147 4.942038 9.817050 6.063131 45 H 2.570090 3.922092 3.504016 8.052612 4.427767 46 H 2.756713 4.791862 4.175186 8.555640 5.069991 47 H 2.695435 4.494997 4.396457 9.427635 5.581922 48 H 3.437628 5.711862 5.399780 10.230797 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039264 9.088213 9.051437 7.958906 6.743582 27 C 8.741856 9.660656 9.427675 8.221713 7.128739 28 C 10.123731 11.046645 10.796260 9.572099 8.499426 29 C 10.855947 11.877909 11.756395 10.590670 9.437927 30 C 10.305151 11.424352 11.464035 10.394461 9.156285 31 C 8.941875 10.082105 10.177189 9.156391 7.889056 32 H 8.037870 8.492150 8.202413 7.416469 6.900942 33 H 9.087124 10.060656 10.124580 9.229559 8.163901 34 H 5.159276 6.045110 5.876338 4.760272 3.578627 35 H 6.797742 8.069429 8.394877 7.546078 6.169953 36 H 2.925084 4.245388 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330686 9.134849 8.768145 7.507083 6.515312 42 H 11.935335 12.947750 12.800227 11.615191 10.482596 43 H 11.012034 12.183273 12.308778 11.288458 10.018304 44 H 7.008969 8.169722 8.489837 7.733249 6.498573 45 H 5.362466 6.454204 6.740748 6.028588 4.845912 46 H 6.426899 7.412571 7.281959 6.126558 4.895080 47 H 6.781602 7.935099 8.076608 7.110919 5.798667 48 H 7.826552 8.927475 8.917205 7.806497 6.524546 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469479 6.254170 7.026243 7.080640 33 H 3.040265 3.527267 3.895296 3.877564 3.430229 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064976 36 H 7.287531 8.327889 9.606348 10.008035 9.165503 37 H 8.326420 9.167696 10.531442 11.147431 10.472950 38 H 10.061834 10.679245 12.065387 12.865168 12.364990 39 H 8.196437 8.277200 9.579715 10.692821 10.636781 40 H 5.934638 6.204066 7.555329 8.545898 8.357362 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348269 3.695834 4.802786 5.519153 5.292177 47 H 4.008166 4.731922 5.658270 5.991887 5.437155 48 H 2.668163 3.178418 3.940005 4.283137 3.913511 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950608 4.913430 0.000000 35 H 2.795593 7.125430 4.725418 3.519429 0.000000 36 H 7.804275 8.852330 8.521419 5.292210 5.201300 37 H 9.091313 8.502470 9.252825 5.688012 6.804478 38 H 11.009247 9.259750 10.901137 7.068912 8.938569 39 H 9.471138 7.452696 9.514693 5.040316 8.089231 40 H 7.146272 6.508829 7.576480 2.788284 5.628602 41 H 3.371774 5.127270 4.112872 3.184807 4.515876 42 H 3.388295 7.785673 4.639527 6.936893 6.027646 43 H 2.134419 7.874706 3.947431 6.557148 4.532979 44 H 2.797410 5.164553 2.698685 3.628766 2.582691 45 H 4.098318 4.601376 3.800508 2.523081 3.094026 46 H 4.289812 7.314882 6.172595 2.630117 3.062831 47 H 4.443117 8.542945 6.760335 3.901389 2.515377 48 H 3.113494 7.776568 5.645936 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305741 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259629 8.869272 10.176443 7.457806 5.543100 42 H 11.070243 12.230527 13.939307 11.678445 9.571275 43 H 9.653216 11.094009 13.090609 11.585126 9.263796 44 H 5.957533 7.007661 8.972112 8.262028 6.071091 45 H 4.828208 5.471321 7.275498 6.600937 4.537706 46 H 5.804931 6.862507 8.440001 6.354706 4.010025 47 H 5.388597 6.970179 8.868771 7.527599 5.132647 48 H 6.710715 8.106134 9.919339 8.072245 5.681532 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962649 4.503875 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524317 6.482459 6.128956 4.755610 4.375895 47 H 4.897002 6.912703 6.021861 4.917776 4.847731 48 H 3.518100 5.185984 4.624878 4.443370 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113237588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000007 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000049 0.000001 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2269 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2916 2800. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000156 -0.000003264 -0.000001455 2 9 -0.000001012 -0.000001378 -0.000000317 3 9 0.000001291 0.000003282 0.000001036 4 8 0.000000478 0.000000972 0.000000302 5 7 -0.000002183 0.000000828 0.000000967 6 7 -0.000002192 0.000001538 0.000001457 7 7 -0.000003167 0.000002387 0.000002029 8 7 0.000000610 -0.000001127 -0.000000876 9 7 0.000001287 0.000001176 0.000000186 10 6 -0.000002858 0.000002446 0.000001955 11 6 -0.000002634 0.000001405 0.000001357 12 6 -0.000001675 -0.000000391 0.000000340 13 6 -0.000000085 0.000000112 -0.000000042 14 6 0.000000579 -0.000001222 -0.000000618 15 6 0.000002106 -0.000000888 -0.000001021 16 6 0.000000411 -0.000001627 -0.000000951 17 6 0.000000098 -0.000002766 -0.000001246 18 6 0.000000354 -0.000001755 -0.000000782 19 6 0.000000837 0.000000859 -0.000000262 20 6 0.000000623 -0.000001062 -0.000000644 21 6 0.000000051 -0.000001760 -0.000000688 22 6 0.000000499 -0.000001130 -0.000000571 23 6 0.000000978 0.000000082 -0.000000169 24 6 0.000001408 0.000000619 0.000000064 25 6 0.000001363 0.000000177 -0.000000332 26 6 0.000000049 0.000000437 0.000000213 27 6 0.000000598 0.000001717 0.000000551 28 6 0.000000666 0.000002097 0.000000782 29 6 0.000000209 0.000001413 0.000000537 30 6 -0.000000381 0.000000223 0.000000176 31 6 -0.000000422 -0.000000253 0.000000103 32 1 -0.000003085 0.000003190 0.000002332 33 1 -0.000002769 0.000000920 0.000001270 34 1 0.000000569 0.000000584 0.000000062 35 1 0.000000176 -0.000001912 -0.000000852 36 1 -0.000000021 -0.000003625 -0.000001560 37 1 -0.000000434 -0.000002540 -0.000001013 38 1 -0.000000108 -0.000001502 -0.000000683 39 1 0.000001871 0.000001618 0.000000107 40 1 0.000001601 0.000000552 -0.000000283 41 1 0.000001012 0.000002277 0.000000684 42 1 0.000000272 0.000001782 0.000000693 43 1 -0.000000774 -0.000000394 0.000000053 44 1 -0.000001965 -0.000000944 0.000000236 45 1 -0.000001607 -0.000000657 0.000000195 46 1 0.000002487 -0.000000172 -0.000000848 47 1 0.000002544 -0.000001726 -0.000001546 48 1 0.000002189 -0.000000600 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000080 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= -5.14D-11 DEPred=-2.06D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.17017597D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 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 0.000211 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.778351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.944646 6.662056 2 9 0 -2.015813 10.801266 2.890759 3 9 0 2.345755 9.537576 -0.061184 4 8 0 1.107313 8.410645 4.436707 5 7 0 1.135630 11.166856 5.059074 6 7 0 2.179984 10.896509 5.867485 7 7 0 2.709441 12.546116 4.417486 8 7 0 -0.482220 7.355782 6.490054 9 7 0 3.711445 4.228803 12.043189 10 6 0 3.096570 11.747770 5.447584 11 6 0 1.470229 12.146299 4.199436 12 6 0 -0.086488 10.391527 5.136530 13 6 0 -0.045269 9.172138 4.180294 14 6 0 -1.329629 8.305965 4.364292 15 6 0 -1.301503 7.077253 3.445369 16 6 0 -1.462135 7.859055 5.796983 17 6 0 -2.194840 7.254644 8.034011 18 6 0 -0.875708 7.013222 7.768943 19 6 0 2.937645 4.701804 11.323403 20 6 0 0.107759 6.425900 8.697056 21 6 0 -0.142594 6.375374 10.074519 22 6 0 0.779803 5.807993 10.939364 23 6 0 1.975769 5.288782 10.429589 24 6 0 2.242251 5.341731 9.057261 25 6 0 1.310308 5.908190 8.200316 26 6 0 0.058549 9.665423 2.742075 27 6 0 1.172727 9.356790 1.962742 28 6 0 1.261840 9.847916 0.669271 29 6 0 0.281024 10.645946 0.102852 30 6 0 -0.835393 10.960037 0.871428 31 6 0 -0.924256 10.467938 2.162697 32 1 0 4.075216 11.799025 5.903087 33 1 0 0.787067 12.529984 3.453941 34 1 0 0.981004 7.981527 5.302119 35 1 0 -2.195641 8.925340 4.117001 36 1 0 -2.751460 7.049464 8.936303 37 1 0 -1.056440 6.797183 10.478932 38 1 0 0.584969 5.771966 12.005128 39 1 0 3.171330 4.938391 8.670629 40 1 0 1.505930 5.946899 7.135013 41 1 0 1.964471 8.741316 2.369801 42 1 0 0.393648 11.009089 -0.911523 43 1 0 -1.635856 11.580324 0.485805 44 1 0 -0.933764 11.037849 4.901422 45 1 0 -0.172744 10.050795 6.169869 46 1 0 -0.412612 6.478402 3.654146 47 1 0 -2.188506 6.461711 3.609470 48 1 0 -1.281058 7.383845 2.397177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824969 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662366 4.225984 4.799452 0.000000 5 N 5.454525 3.842765 5.507812 2.825746 0.000000 6 N 5.982995 5.145356 6.084678 3.062233 1.348069 7 N 7.641297 5.263404 5.407593 4.435008 2.188806 8 N 2.555611 5.213271 7.461661 2.802782 4.380574 9 N 9.344181 12.639847 13.287740 9.062443 10.175916 10 C 7.256610 5.793936 5.982910 4.014402 2.081751 11 C 6.585807 3.959071 5.071969 3.760733 1.345452 12 C 4.073008 2.988925 5.801834 2.416362 1.449382 13 C 4.022395 2.863565 4.882691 1.405013 2.479048 14 C 2.842274 2.978032 5.883039 2.440264 3.839912 15 C 3.722952 3.832245 5.625975 2.926274 5.026780 16 C 1.734530 4.172446 7.185791 2.959167 4.270181 17 C 1.717148 6.250089 9.558293 5.018082 5.936976 18 C 2.539682 6.280589 8.835219 4.121767 5.351780 19 C 8.189204 11.526043 12.383209 8.033194 9.180740 20 C 3.984725 7.574065 9.560226 4.805091 6.063670 21 C 4.697107 8.643141 10.905223 6.122869 7.053145 22 C 6.072069 9.875641 11.720668 7.011819 7.963783 23 C 6.755770 10.156485 11.324552 6.812848 8.006250 24 C 6.293483 9.271644 10.038021 5.661788 7.151377 25 C 4.977497 7.949633 9.082785 4.524185 6.127927 26 C 5.240012 2.369647 3.620210 2.355026 2.963593 27 C 6.417384 3.621397 2.346265 2.649522 3.586779 28 C 7.575360 4.072701 1.343409 4.035245 4.585401 29 C 7.800292 3.615523 2.349150 4.945869 5.056267 30 C 6.866668 2.344419 3.607334 4.794238 4.632935 31 C 5.546904 1.353765 4.062536 3.678430 3.622239 32 H 8.060414 6.868063 6.608913 4.737071 3.123005 33 H 6.736552 3.340925 4.872383 4.247038 2.134494 34 H 4.172146 4.769329 5.748814 0.974185 3.198329 35 H 2.833384 2.248356 6.201318 3.358069 4.124229 36 H 2.453232 7.153027 10.636122 6.081884 6.862602 37 H 4.418211 8.633275 11.409589 6.617671 7.298909 38 H 6.771839 10.729848 12.762291 8.032214 8.812249 39 H 7.120622 9.730707 9.903466 5.851736 7.482058 40 H 4.918026 7.347193 8.086008 3.675568 5.629796 41 H 6.583249 4.511924 2.586329 2.261894 3.715159 42 H 8.832763 4.506222 2.588271 5.988722 6.018592 43 H 7.288746 2.556385 4.508353 5.760336 5.363476 44 H 4.097068 2.295554 6.134618 3.359190 2.079397 45 H 3.530473 3.835710 6.740346 2.707857 2.047267 46 H 4.207424 4.673347 5.547145 2.579950 5.133467 47 H 3.481003 4.402057 6.595011 3.917281 5.940507 48 H 4.618764 3.530192 4.882200 3.304288 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473440 6.435977 0.000000 9 N 9.216453 11.328418 7.629032 0.000000 10 C 1.319504 1.359532 5.760559 10.020726 0.000000 11 C 2.201843 1.320244 5.657565 11.368124 2.088465 12 C 2.434378 3.602291 3.347293 10.005268 3.473904 13 C 3.282045 4.362157 2.970702 10.018711 4.255709 14 C 4.613881 5.856261 2.477865 10.049932 5.710586 15 C 5.707374 6.851360 3.165266 10.352092 6.720539 16 C 4.743009 6.424453 1.301486 8.885930 6.002165 17 C 6.090657 8.070371 2.308051 7.753285 7.407888 18 C 5.294593 7.395842 1.381209 6.860331 6.601791 19 C 8.289480 10.453564 6.488477 1.157837 9.175846 20 C 5.682159 7.908256 2.466498 5.386130 6.914793 21 C 6.598043 8.843878 3.731613 4.830843 7.795085 22 C 7.319662 9.573959 4.876957 3.508104 8.414749 23 C 7.231951 9.452648 5.082730 2.596118 8.233778 24 C 6.405787 8.581896 4.250846 3.508975 7.402497 25 C 5.575102 7.767202 2.869438 4.832543 6.698430 26 C 3.972939 4.258241 4.435563 11.375904 4.570068 27 C 4.316517 4.308022 5.219141 11.591235 4.643499 28 C 5.381818 4.839932 6.567648 12.920565 5.459667 29 C 6.074523 5.303199 7.225238 13.982817 6.140642 30 C 5.835848 5.258899 6.684635 13.812729 6.084576 31 C 4.852364 4.754645 5.348545 12.571422 5.347476 32 H 2.099454 2.151859 6.391961 9.754047 1.080675 33 H 3.230116 2.150396 6.132001 12.297836 3.149647 34 H 3.202236 4.960397 1.985893 8.184147 4.322195 35 H 5.108405 6.104108 3.321250 10.944203 6.143620 36 H 6.966817 8.969634 3.350734 7.705713 8.273131 37 H 6.967378 9.163690 4.068526 5.637039 8.189644 38 H 8.153261 10.391092 5.836386 3.486783 9.220616 39 H 6.658796 8.728118 4.893579 3.488467 7.534006 40 H 5.153602 7.237613 2.520648 5.648570 6.247212 41 H 4.114012 4.384574 4.988235 10.816151 4.448951 42 H 7.011321 6.010298 8.300430 14.993486 6.949078 43 H 6.632550 5.939064 7.431597 14.704136 6.858801 44 H 3.263232 3.972658 4.035500 10.906232 4.128665 45 H 2.518332 4.195767 2.731554 9.136651 3.753643 46 H 5.580332 6.866372 2.969346 9.614811 6.580048 47 H 6.621916 7.852564 3.465334 10.531995 7.697605 48 H 6.029980 6.830430 4.170201 11.310390 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550839 1.534582 0.000000 16 C 5.434278 2.956690 2.519004 1.506616 2.483366 17 C 7.215607 4.762412 4.811297 3.914167 4.678157 18 C 6.677820 4.354929 4.269538 3.669997 4.344962 19 C 10.407916 8.932845 8.938997 8.923499 9.256163 20 C 7.403234 5.333035 5.288325 4.936959 5.476357 21 C 8.391744 6.365247 6.524819 6.143528 6.766191 22 C 9.277792 7.445275 7.594948 7.343101 7.880533 23 C 9.278789 7.635927 7.630121 7.537698 7.919500 24 C 8.396227 6.804086 6.609809 6.600679 6.860288 25 C 7.412599 5.606971 5.352712 5.237716 5.549575 26 C 3.204916 2.506327 1.524002 2.531157 3.007156 27 C 3.587850 3.567805 2.536758 3.624012 3.676450 28 C 4.217589 4.697862 3.806900 4.769330 4.685512 29 C 4.521866 5.053485 4.347885 5.121483 5.139298 30 C 4.218857 4.367512 3.843107 4.414575 4.681714 31 C 3.563533 3.090531 2.553902 3.112150 3.644765 32 H 3.131930 4.459646 5.181404 6.616776 7.566017 33 H 1.081521 2.857832 3.534897 4.811598 5.839047 34 H 4.335964 2.641034 1.931135 2.514718 3.078160 35 H 4.880572 2.763633 2.165414 1.093049 2.160092 36 H 8.138691 5.719242 5.869314 4.950120 5.679217 37 H 8.627233 6.511633 6.807034 6.303957 7.043401 38 H 10.116552 8.304747 8.554905 8.274612 8.861829 39 H 8.650968 7.269107 6.959471 7.081223 7.203076 40 H 6.859406 5.126836 4.640986 4.613294 4.772091 41 H 3.896890 3.818955 2.739077 3.875387 3.820018 42 H 5.345482 6.098431 5.430804 6.173393 6.108631 43 H 4.874336 5.044108 4.688131 5.085063 5.398932 44 H 2.738728 1.091277 2.188682 2.812190 4.235758 45 H 3.312567 1.091479 2.178692 2.764584 4.187953 46 H 5.997291 4.197186 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169953 1.092060 48 H 5.787806 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501997 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455081 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939034 3.765012 2.455296 2.420997 25 C 4.155517 3.758545 2.487136 3.722535 1.400321 26 C 3.861076 6.236521 5.759897 10.323076 6.779286 27 C 4.887444 7.253952 6.587895 10.602160 7.421270 28 C 6.137511 8.538916 7.937881 11.949951 8.802694 29 C 6.574838 8.974080 8.561756 12.972711 9.575967 30 C 5.854058 8.178058 7.946993 12.753238 9.093315 31 C 4.505954 6.812633 6.585395 11.492656 7.752482 32 H 6.796829 8.031553 7.134212 9.002469 7.239990 33 H 5.689142 7.595921 7.198522 11.306362 8.075367 34 H 2.495760 4.251773 3.235771 7.130280 3.835117 35 H 2.120692 4.258426 4.328406 9.804138 5.703486 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817967 2.735482 2.724587 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405686 39 H 6.185234 5.879293 4.636430 2.673535 3.405708 40 H 3.775722 4.026673 2.685352 4.598117 2.150419 41 H 4.926012 7.182850 6.340636 9.870751 6.988754 42 H 7.640072 10.040851 9.639954 13.998114 10.649513 43 H 6.487421 8.717762 8.630200 13.626610 9.850529 44 H 3.344538 5.071100 4.942031 9.817083 6.063141 45 H 2.570078 3.922035 3.504004 8.052648 4.427778 46 H 2.756711 4.791879 4.175170 8.555585 5.069959 47 H 2.695440 4.495036 4.396456 9.427591 5.581903 48 H 3.437629 5.711881 5.399772 10.230753 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039255 9.088207 9.051442 7.958922 6.743597 27 C 8.741844 9.660646 9.427676 8.221726 7.128751 28 C 10.123719 11.046635 10.796260 9.572110 8.499437 29 C 10.855938 11.877902 11.756397 10.590682 9.437938 30 C 10.305144 11.424349 11.464040 10.394475 9.156298 31 C 8.941869 10.082102 10.177197 9.156407 7.889070 32 H 8.037833 8.492131 8.202449 7.416550 6.901008 33 H 9.087109 10.060654 10.124608 9.229612 8.163946 34 H 5.159264 6.045102 5.876341 4.760289 3.578647 35 H 6.797746 8.069433 8.394879 7.546079 6.169954 36 H 2.925084 4.245388 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134836 8.768142 7.507094 6.515324 42 H 11.935325 12.947742 12.800229 11.615203 10.482607 43 H 11.012029 12.183271 12.308785 11.288473 10.018317 44 H 7.008962 8.169727 8.489864 7.733293 6.498612 45 H 5.362455 6.454207 6.740779 6.028641 4.845960 46 H 6.426875 7.412537 7.281909 6.126497 4.895024 47 H 6.781598 7.935083 8.076570 7.110864 5.798616 48 H 7.826538 8.927452 8.917167 7.806449 6.524504 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469486 6.254178 7.026252 7.080648 33 H 3.040263 3.527260 3.895290 3.877560 3.430231 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969121 5.020732 4.064974 36 H 7.287514 8.327878 9.606338 10.008022 9.165485 37 H 8.326401 9.167674 10.531421 11.147413 10.472934 38 H 10.061822 10.679229 12.065371 12.865156 12.364982 39 H 8.196462 8.277222 9.579735 10.692841 10.636803 40 H 5.934664 6.204092 7.555351 8.545919 8.357383 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471225 5.688213 6.113003 5.416577 46 H 3.348279 3.695845 4.802801 5.519171 5.292194 47 H 4.008167 4.731922 5.658272 5.991892 5.437162 48 H 2.668165 3.178413 3.940005 4.283145 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974554 4.164679 0.000000 34 H 4.434888 4.950617 4.913434 0.000000 35 H 2.795592 7.125435 4.725426 3.519427 0.000000 36 H 7.804254 8.852245 8.521359 5.292195 5.201300 37 H 9.091297 8.502392 9.252784 5.687990 6.804483 38 H 11.009240 9.259706 10.901121 7.068898 8.938573 39 H 9.471162 7.452825 9.514769 5.040343 8.089231 40 H 7.146295 6.508936 7.576547 2.788325 5.628600 41 H 3.371774 5.127274 4.112863 3.184804 4.515873 42 H 3.388295 7.785683 4.639523 6.936892 6.027643 43 H 2.134419 7.874715 3.947435 6.557148 4.532978 44 H 2.797411 5.164553 2.698690 3.628774 2.582701 45 H 4.098318 4.601375 3.800510 2.523093 3.094031 46 H 4.289826 7.314874 6.172597 2.630089 3.062831 47 H 4.443123 8.542940 6.760337 3.901371 2.515374 48 H 3.113506 7.776561 5.645940 3.729992 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305741 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293382 4.959749 4.301510 0.000000 40 H 4.752438 4.297734 4.959515 2.479670 0.000000 41 H 8.259620 8.869248 10.176423 7.457827 5.543129 42 H 11.070231 12.230509 13.939294 11.678464 9.571294 43 H 9.653196 11.093995 13.090603 11.585148 9.263815 44 H 5.957474 7.007632 8.972107 8.262088 6.071145 45 H 4.828139 5.471282 7.275489 6.601008 4.537776 46 H 5.804956 6.862495 8.439971 6.354634 4.009955 47 H 5.388648 6.970195 8.868764 7.527528 5.132577 48 H 6.710743 8.106132 9.919321 8.072187 5.681479 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552246 7.168350 6.065372 1.778309 0.000000 46 H 3.524323 6.482478 6.128974 4.755614 4.375888 47 H 4.896999 6.912709 6.021869 4.917780 4.847728 48 H 3.518087 5.185994 4.624896 4.443378 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722587 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119004765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000035 0.000021 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2262 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000136 -0.000003211 -0.000001437 2 9 -0.000000985 -0.000001435 -0.000000288 3 9 0.000001231 0.000003261 0.000001065 4 8 0.000000615 0.000001082 0.000000033 5 7 -0.000001937 0.000000833 0.000001132 6 7 -0.000002292 0.000001179 0.000000918 7 7 -0.000003008 0.000002125 0.000001780 8 7 0.000000497 -0.000000941 -0.000000265 9 7 0.000001172 0.000001226 0.000000120 10 6 -0.000003109 0.000002859 0.000002334 11 6 -0.000002791 0.000001365 0.000001567 12 6 -0.000001627 -0.000000110 0.000000392 13 6 0.000000037 -0.000000120 -0.000000097 14 6 0.000000565 -0.000001228 -0.000000787 15 6 0.000002026 -0.000000879 -0.000001058 16 6 0.000000611 -0.000001731 -0.000000872 17 6 0.000000276 -0.000003012 -0.000001522 18 6 0.000000504 -0.000001743 -0.000000772 19 6 0.000001336 0.000000617 0.000000153 20 6 0.000000661 -0.000001055 -0.000000746 21 6 0.000000131 -0.000001748 -0.000000870 22 6 0.000000184 -0.000001025 -0.000000611 23 6 0.000000894 0.000000109 -0.000000372 24 6 0.000001439 0.000000704 -0.000000052 25 6 0.000001080 0.000000283 -0.000000266 26 6 -0.000000059 0.000000534 0.000000287 27 6 0.000000710 0.000001682 0.000000486 28 6 0.000000670 0.000002151 0.000000747 29 6 0.000000238 0.000001359 0.000000543 30 6 -0.000000358 0.000000200 0.000000228 31 6 -0.000000506 -0.000000078 0.000000054 32 1 -0.000003041 0.000003178 0.000002307 33 1 -0.000002782 0.000000901 0.000001229 34 1 0.000000500 0.000000560 0.000000299 35 1 0.000000144 -0.000001732 -0.000000858 36 1 -0.000000081 -0.000003640 -0.000001672 37 1 -0.000000403 -0.000002644 -0.000000999 38 1 -0.000000097 -0.000001566 -0.000000624 39 1 0.000001919 0.000001643 0.000000138 40 1 0.000001649 0.000000558 -0.000000218 41 1 0.000001020 0.000002262 0.000000683 42 1 0.000000260 0.000001773 0.000000709 43 1 -0.000000744 -0.000000405 0.000000055 44 1 -0.000002072 -0.000000943 0.000000164 45 1 -0.000001549 -0.000000676 0.000000253 46 1 0.000002526 -0.000000179 -0.000000830 47 1 0.000002512 -0.000001750 -0.000001533 48 1 0.000002173 -0.000000591 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000083 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= 6.37D-11 DEPred=-3.78D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.19728098D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495721D-03 Quartic linear search produced a step of -0.84424. Iteration 1 RMS(Cart)= 0.00003852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 R27 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92759 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 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0.00001 -3.12776 D28 0.01251 0.00000 0.00000 -0.00000 0.00000 0.01251 D29 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94356 -0.00000 0.00000 0.00000 0.00000 0.94356 D31 3.07107 0.00000 0.00000 0.00000 0.00000 3.07108 D32 -1.09656 -0.00000 0.00000 0.00000 0.00000 -1.09656 D33 3.06495 -0.00000 0.00000 -0.00000 0.00000 3.06496 D34 -1.09072 0.00000 0.00000 -0.00000 0.00000 -1.09072 D35 1.02483 -0.00000 0.00000 -0.00000 0.00000 1.02484 D36 -1.11305 0.00000 0.00000 -0.00000 0.00000 -1.11305 D37 1.01446 0.00000 0.00000 -0.00000 0.00000 1.01446 D38 3.13001 0.00000 0.00000 -0.00000 0.00000 3.13002 D39 -1.00748 0.00000 -0.00001 -0.00000 -0.00001 -1.00749 D40 1.11562 0.00000 -0.00001 -0.00000 -0.00001 1.11561 D41 -3.10290 0.00000 -0.00001 -0.00000 -0.00001 -3.10291 D42 -3.12397 0.00000 -0.00001 -0.00000 -0.00001 -3.12398 D43 -1.00087 -0.00000 -0.00001 -0.00000 -0.00001 -1.00088 D44 1.06380 0.00000 -0.00001 -0.00000 -0.00001 1.06378 D45 1.05501 0.00000 -0.00001 -0.00000 -0.00001 1.05500 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0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 -0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 -0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 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 0.000039 0.000004 NO Predicted change in Energy=-2.575548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963135 7.944565 6.662030 2 9 0 -2.015803 10.801284 2.890774 3 9 0 2.345745 9.537571 -0.061189 4 8 0 1.107302 8.410619 4.436695 5 7 0 1.135656 11.166831 5.059074 6 7 0 2.180014 10.896467 5.867475 7 7 0 2.709471 12.546086 4.417490 8 7 0 -0.482223 7.355797 6.490058 9 7 0 3.711467 4.228882 12.043212 10 6 0 3.096602 11.747728 5.447578 11 6 0 1.470254 12.146281 4.199446 12 6 0 -0.086470 10.391513 5.136535 13 6 0 -0.045270 9.172129 4.180293 14 6 0 -1.329642 8.305974 4.364293 15 6 0 -1.301548 7.077274 3.445353 16 6 0 -1.462146 7.859045 5.796979 17 6 0 -2.194863 7.254570 8.033986 18 6 0 -0.875718 7.013202 7.768935 19 6 0 2.937663 4.701867 11.323421 20 6 0 0.107756 6.425902 8.697054 21 6 0 -0.142610 6.375358 10.074514 22 6 0 0.779793 5.807997 10.939365 23 6 0 1.975780 5.288824 10.429600 24 6 0 2.242276 5.341792 9.057275 25 6 0 1.310326 5.908231 8.200324 26 6 0 0.058547 9.665422 2.742077 27 6 0 1.172720 9.356783 1.962740 28 6 0 1.261835 9.847917 0.669271 29 6 0 0.281025 10.645959 0.102860 30 6 0 -0.835387 10.960056 0.871440 31 6 0 -0.924252 10.467951 2.162707 32 1 0 4.075252 11.798971 5.903074 33 1 0 0.787089 12.529978 3.453960 34 1 0 0.980999 7.981514 5.302115 35 1 0 -2.195646 8.925368 4.117020 36 1 0 -2.751489 7.049355 8.936267 37 1 0 -1.056473 6.797138 10.478920 38 1 0 0.584949 5.771957 12.005126 39 1 0 3.171371 4.938481 8.670651 40 1 0 1.505960 5.946953 7.135024 41 1 0 1.964460 8.741299 2.369792 42 1 0 0.393649 11.009108 -0.911513 43 1 0 -1.635845 11.580354 0.485824 44 1 0 -0.933741 11.037846 4.901434 45 1 0 -0.172724 10.050779 6.169873 46 1 0 -0.412660 6.478410 3.654105 47 1 0 -2.188555 6.461739 3.609462 48 1 0 -1.281120 7.383879 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825003 0.000000 3 F 8.713412 5.416102 0.000000 4 O 4.662379 4.225984 4.799450 0.000000 5 N 5.454589 3.842765 5.507804 2.825750 0.000000 6 N 5.983061 5.145356 6.084663 3.062235 1.348069 7 N 7.641362 5.263403 5.407590 4.435020 2.188806 8 N 2.555611 5.213261 7.461660 2.802773 4.380550 9 N 9.344182 12.639827 13.287735 9.062434 10.175859 10 C 7.256676 5.793935 5.982900 4.014411 2.081751 11 C 6.585869 3.959070 5.071969 3.760744 1.345452 12 C 4.073069 2.988927 5.801830 2.416364 1.449382 13 C 4.022420 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978028 5.883043 2.440265 3.839911 15 C 3.722912 3.832228 5.625979 2.926282 5.026782 16 C 1.734530 4.172450 7.185792 2.959167 4.270190 17 C 1.717148 6.250110 9.558298 5.018092 5.937022 18 C 2.539682 6.280591 8.835220 4.121768 5.351785 19 C 8.189204 11.526025 12.383204 8.033185 9.180687 20 C 3.984725 7.574058 9.560225 4.805086 6.063652 21 C 4.697107 8.643136 10.905227 6.122873 7.053142 22 C 6.072069 9.875631 11.720670 7.011820 7.963765 23 C 6.755770 10.156469 11.324548 6.812839 8.006205 24 C 6.293483 9.271625 10.038011 5.661769 7.151314 25 C 4.977497 7.949618 9.082775 4.524165 6.127873 26 C 5.240033 2.369647 3.620210 2.355026 2.963590 27 C 6.417397 3.621397 2.346265 2.649521 3.586772 28 C 7.575373 4.072701 1.343409 4.035243 4.585393 29 C 7.800309 3.615524 2.349150 4.945868 5.056260 30 C 6.866690 2.344419 3.607334 4.794237 4.632930 31 C 5.546930 1.353765 4.062536 3.678430 3.622237 32 H 8.060481 6.868062 6.608900 4.737080 3.123005 33 H 6.736609 3.340923 4.872390 4.247049 2.134494 34 H 4.172161 4.769329 5.748815 0.974185 3.198317 35 H 2.833388 2.248352 6.201327 3.358069 4.124220 36 H 2.453232 7.153054 10.636128 6.081896 6.862661 37 H 4.418212 8.633276 11.409599 6.617682 7.298929 38 H 6.771839 10.729840 12.762297 8.032219 8.812240 39 H 7.120622 9.730684 9.903449 5.851709 7.481975 40 H 4.918026 7.347176 8.085991 3.675534 5.629725 41 H 6.583258 4.511924 2.586329 2.261892 3.715153 42 H 8.832779 4.506222 2.588271 5.988721 6.018585 43 H 7.288771 2.556385 4.508353 5.760335 5.363473 44 H 4.097136 2.295555 6.134613 3.359191 2.079396 45 H 3.530545 3.835712 6.740342 2.707859 2.047267 46 H 4.207392 4.673327 5.547132 2.579954 5.133470 47 H 3.480936 4.402046 6.595020 3.917285 5.940508 48 H 4.618725 3.530166 4.882216 3.304306 5.218936 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473417 6.435957 0.000000 9 N 9.216386 11.328350 7.629034 0.000000 10 C 1.319505 1.359532 5.760539 10.020654 0.000000 11 C 2.201843 1.320244 5.657544 11.368065 2.088464 12 C 2.434379 3.602291 3.347270 10.005225 3.473905 13 C 3.282044 4.362161 2.970690 10.018696 4.255712 14 C 4.613881 5.856263 2.477868 10.049938 5.710588 15 C 5.707380 6.851367 3.165296 10.352142 6.720548 16 C 4.743019 6.424463 1.301486 8.885932 6.002176 17 C 6.090708 8.070420 2.308050 7.753284 7.407940 18 C 5.294601 7.395849 1.381209 6.860331 6.601800 19 C 8.289418 10.453503 6.488479 1.157837 9.175781 20 C 5.682141 7.908239 2.466498 5.386131 6.914776 21 C 6.598045 8.843878 3.731612 4.830843 7.795088 22 C 7.319646 9.573941 4.876956 3.508104 8.414733 23 C 7.231899 9.452599 5.082731 2.596118 8.233725 24 C 6.405710 8.581826 4.250849 3.508976 7.402419 25 C 5.575037 7.767146 2.869441 4.832544 6.698367 26 C 3.972934 4.258243 4.435556 11.375891 4.570066 27 C 4.316506 4.308022 5.219137 11.591226 4.643494 28 C 5.381805 4.839929 6.567645 12.920557 5.459658 29 C 6.074512 5.303194 7.225234 13.982805 6.140633 30 C 5.835841 5.258895 6.684629 13.812714 6.084570 31 C 4.852360 4.754644 5.348538 12.571406 5.347473 32 H 2.099454 2.151859 6.391942 9.753968 1.080675 33 H 3.230116 2.150396 6.131981 12.297782 3.149647 34 H 3.202221 4.960393 1.985887 8.184136 4.322187 35 H 5.108397 6.104102 3.321247 10.944199 6.143614 36 H 6.966884 8.969698 3.350733 7.705711 8.273199 37 H 6.967408 9.163715 4.068523 5.637038 8.189675 38 H 8.153258 10.391085 5.836385 3.486782 9.220612 39 H 6.658692 8.728023 4.893582 3.488468 7.533899 40 H 5.153515 7.237540 2.520653 5.648570 6.247127 41 H 4.114000 4.384577 4.988232 10.816146 4.448946 42 H 7.011309 6.010292 8.300427 14.993475 6.949068 43 H 6.632544 5.939058 7.431591 14.704119 6.858795 44 H 3.263233 3.972654 4.035477 10.906188 4.128664 45 H 2.518335 4.195766 2.731526 9.136604 3.753644 46 H 5.580340 6.866379 2.969390 9.614880 6.580059 47 H 6.621920 7.852569 3.465363 10.532049 7.697612 48 H 6.029989 6.830440 4.170228 11.310445 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755477 2.547805 1.560029 0.000000 15 C 5.826352 3.914166 2.550840 1.534583 0.000000 16 C 5.434287 2.956698 2.519007 1.506616 2.483365 17 C 7.215651 4.762452 4.811312 3.914167 4.678140 18 C 6.677825 4.354932 4.269539 3.670000 4.344974 19 C 10.407863 8.932805 8.938982 8.923505 9.256210 20 C 7.403217 5.333019 5.288318 4.936963 5.476384 21 C 8.391741 6.365241 6.524818 6.143529 6.766210 22 C 9.277774 7.445257 7.594943 7.343104 7.880562 23 C 9.278745 7.635892 7.630108 7.537703 7.919542 24 C 8.396166 6.804039 6.609788 6.600686 6.860339 25 C 7.412548 5.606930 5.352693 5.237723 5.549622 26 C 3.204919 2.506326 1.524002 2.531157 3.007153 27 C 3.587852 3.567802 2.536758 3.624014 3.676453 28 C 4.217588 4.697859 3.806900 4.769332 4.685512 29 C 4.521864 5.053483 4.347885 5.121484 5.139291 30 C 4.218854 4.367511 3.843107 4.414574 4.681702 31 C 3.563532 3.090530 2.553902 3.112148 3.644753 32 H 3.131930 4.459647 5.181407 6.616779 7.566029 33 H 1.081521 2.857831 3.534902 4.811598 5.839046 34 H 4.335958 2.641023 1.931134 2.514727 3.078188 35 H 4.880564 2.763624 2.165412 1.093049 2.160093 36 H 8.138749 5.719292 5.869333 4.950119 5.679194 37 H 8.627252 6.511644 6.807041 6.303956 7.043408 38 H 10.116542 8.304736 8.554903 8.274614 8.861853 39 H 8.650887 7.269048 6.959444 7.081232 7.203136 40 H 6.859341 5.126783 4.640960 4.613303 4.772148 41 H 3.896893 3.818952 2.739077 3.875391 3.820029 42 H 5.345479 6.098429 5.430804 6.173394 6.108625 43 H 4.874332 5.044108 4.688132 5.085061 5.398916 44 H 2.738724 1.091277 2.188681 2.812185 4.235751 45 H 3.312566 1.091479 2.178692 2.764584 4.187957 46 H 5.997294 4.197187 2.769110 2.164535 1.091942 47 H 6.785940 4.711034 3.502246 2.169954 1.092060 48 H 5.787811 4.239953 2.811531 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430322 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455081 2.421032 23 C 6.315580 5.195901 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155520 3.758543 2.487136 3.722535 1.400321 26 C 3.861079 6.236534 5.759898 10.323064 6.779281 27 C 4.887446 7.253961 6.587897 10.602152 7.421267 28 C 6.137513 8.538924 7.937882 11.949943 8.802692 29 C 6.574841 8.974091 8.561758 12.972700 9.575964 30 C 5.854061 8.178072 7.946995 12.753224 9.093311 31 C 4.505958 6.812649 6.585397 11.492641 7.752476 32 H 6.796841 8.031607 7.134223 9.002397 7.239973 33 H 5.689148 7.595960 7.198525 11.306313 8.075350 34 H 2.495766 4.251784 3.235773 7.130269 3.835113 35 H 2.120691 4.258426 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817965 2.735485 2.724586 4.588732 2.160623 38 H 6.862042 5.069068 4.649683 2.673028 3.405687 39 H 6.185237 5.879292 4.636430 2.673536 3.405708 40 H 3.775726 4.026672 2.685353 4.598117 2.150419 41 H 4.926013 7.182856 6.340637 9.870745 6.988752 42 H 7.640074 10.040861 9.639956 13.998103 10.649510 43 H 6.487425 8.717778 8.630202 13.626594 9.850524 44 H 3.344546 5.071142 4.942033 9.817042 6.063124 45 H 2.570088 3.922084 3.504008 8.052603 4.427758 46 H 2.756716 4.791871 4.175195 8.555651 5.070002 47 H 2.695434 4.495001 4.396461 9.427641 5.581928 48 H 3.437629 5.711865 5.399785 10.230805 6.521910 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039255 9.088204 9.051431 7.958905 6.743582 27 C 8.741847 9.660645 9.427668 8.221711 7.128738 28 C 10.123721 11.046635 10.796253 9.572097 8.499426 29 C 10.855938 11.877899 11.756388 10.590668 9.437927 30 C 10.305143 11.424343 11.464029 10.394460 9.156285 31 C 8.941867 10.082096 10.177184 9.156390 7.889056 32 H 8.037839 8.492116 8.202392 7.416465 6.900941 33 H 9.087103 10.060634 10.124567 9.229558 8.163901 34 H 5.159266 6.045100 5.876331 4.760271 3.578627 35 H 6.797738 8.069426 8.394875 7.546078 6.169954 36 H 2.925086 4.245389 5.260855 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330677 9.134838 8.768137 7.507081 6.515311 42 H 11.935326 12.947740 12.800220 11.615190 10.482596 43 H 11.012026 12.183264 12.308772 11.288457 10.018304 44 H 7.008954 8.169708 8.489829 7.733248 6.498574 45 H 5.362448 6.454187 6.740739 6.028588 4.845913 46 H 6.426912 7.412584 7.281971 6.126568 4.895089 47 H 6.781612 7.935109 8.076615 7.110922 5.798669 48 H 7.826559 8.927483 8.917213 7.806504 6.524553 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469479 6.254168 7.026242 7.080641 33 H 3.040268 3.527267 3.895295 3.877563 3.430231 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742177 4.021559 4.969129 5.020739 4.064978 36 H 7.287530 8.327888 9.606348 10.008036 9.165503 37 H 8.326407 9.167683 10.531429 11.147419 10.472938 38 H 10.061821 10.679232 12.065374 12.865155 12.364978 39 H 8.196440 8.277202 9.579716 10.692822 10.636783 40 H 5.934643 6.204072 7.555334 8.545903 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744268 3.987365 4.914030 4.965435 4.031944 45 H 3.457133 4.471222 5.688210 6.113001 5.416576 46 H 3.348265 3.695833 4.802785 5.519150 5.292171 47 H 4.008168 4.731928 5.658278 5.991893 5.437158 48 H 2.668166 3.178428 3.940015 4.283141 3.913509 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434888 4.950609 4.913431 0.000000 35 H 2.795594 7.125430 4.725418 3.519430 0.000000 36 H 7.804275 8.852316 8.521411 5.292206 5.201300 37 H 9.091300 8.502429 9.252796 5.688000 6.804472 38 H 11.009236 9.259706 10.901108 7.068901 8.938564 39 H 9.471140 7.452705 9.514699 5.040318 8.089233 40 H 7.146277 6.508846 7.576491 2.788292 5.628605 41 H 3.371774 5.127268 4.112871 3.184806 4.515880 42 H 3.388295 7.785671 4.639525 6.936893 6.027650 43 H 2.134419 7.874708 3.947433 6.557148 4.532980 44 H 2.797409 5.164552 2.698684 3.628766 2.582688 45 H 4.098318 4.601376 3.800507 2.523081 3.094022 46 H 4.289806 7.314888 6.172595 2.630123 3.062831 47 H 4.443118 8.542949 6.760337 3.901393 2.515379 48 H 3.113490 7.776577 5.645940 3.730026 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305748 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293378 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869259 10.176429 7.457807 5.543106 42 H 11.070244 12.230515 13.939294 11.678446 9.571280 43 H 9.653217 11.093998 13.090597 11.585128 9.263801 44 H 5.957528 7.007639 8.972093 8.262033 6.071100 45 H 4.828199 5.471295 7.275477 6.600943 4.537717 46 H 5.804940 6.862520 8.440015 6.354714 4.010030 47 H 5.388602 6.970190 8.868783 7.527599 5.132644 48 H 6.710719 8.106139 9.919347 8.072253 5.681539 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481395 5.962646 4.503874 0.000000 45 H 4.552242 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482455 6.128950 4.755609 4.375897 47 H 4.897010 6.912710 6.021862 4.917774 4.847730 48 H 3.518114 5.185989 4.624873 4.443367 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722591 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117293522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000031 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000059 -0.000020 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000116 -0.000003055 -0.000001370 2 9 -0.000001006 -0.000001384 -0.000000320 3 9 0.000001279 0.000003261 0.000001039 4 8 0.000000563 0.000001115 0.000000193 5 7 -0.000002197 0.000000919 0.000000903 6 7 -0.000002147 0.000001435 0.000001482 7 7 -0.000003207 0.000002322 0.000001958 8 7 0.000000582 -0.000001221 -0.000000659 9 7 0.000001254 0.000001180 0.000000157 10 6 -0.000002904 0.000002518 0.000001979 11 6 -0.000002612 0.000001389 0.000001369 12 6 -0.000001683 -0.000000345 0.000000352 13 6 -0.000000057 -0.000000011 -0.000000004 14 6 0.000000570 -0.000001247 -0.000000637 15 6 0.000002153 -0.000000855 -0.000001041 16 6 0.000000467 -0.000001603 -0.000000914 17 6 0.000000212 -0.000002912 -0.000001401 18 6 0.000000415 -0.000001726 -0.000000675 19 6 0.000001183 0.000000659 0.000000069 20 6 0.000000609 -0.000001063 -0.000000716 21 6 0.000000120 -0.000001664 -0.000000808 22 6 0.000000139 -0.000001012 -0.000000524 23 6 0.000000906 0.000000121 -0.000000296 24 6 0.000001451 0.000000697 -0.000000238 25 6 0.000001189 0.000000161 -0.000000301 26 6 0.000000047 0.000000487 0.000000252 27 6 0.000000633 0.000001706 0.000000534 28 6 0.000000644 0.000002129 0.000000750 29 6 0.000000223 0.000001393 0.000000566 30 6 -0.000000396 0.000000221 0.000000180 31 6 -0.000000451 -0.000000194 0.000000040 32 1 -0.000003072 0.000003170 0.000002338 33 1 -0.000002754 0.000000901 0.000001296 34 1 0.000000446 0.000000548 0.000000135 35 1 0.000000122 -0.000001952 -0.000000903 36 1 -0.000000076 -0.000003641 -0.000001608 37 1 -0.000000395 -0.000002594 -0.000000990 38 1 -0.000000103 -0.000001526 -0.000000634 39 1 0.000001919 0.000001603 0.000000118 40 1 0.000001644 0.000000547 -0.000000232 41 1 0.000001000 0.000002275 0.000000672 42 1 0.000000262 0.000001776 0.000000690 43 1 -0.000000767 -0.000000404 0.000000048 44 1 -0.000001984 -0.000000958 0.000000238 45 1 -0.000001582 -0.000000657 0.000000203 46 1 0.000002505 -0.000000187 -0.000000815 47 1 0.000002538 -0.000001727 -0.000001558 48 1 0.000002198 -0.000000597 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000055 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -7.19D-11 DEPred=-2.58D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-8.10238609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40741 0.59259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 -0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 0.00000 1.86973 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 -0.00000 0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 0.00000 -0.00000 0.00000 -0.00000 2.15902 A42 1.92601 0.00000 -0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 0.00000 -0.00000 2.08479 A47 2.20435 0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 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2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 -0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 0.00000 2.06262 A76 2.09704 0.00000 -0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 -0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 -0.00000 0.00000 0.00000 2.08045 A81 2.07876 0.00000 -0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 0.00000 -0.00000 0.00000 -0.00000 3.14226 D1 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 0.00000 0.00001 -0.00000 0.00000 3.12110 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 -0.00000 0.00001 -0.00000 0.00001 1.22661 D6 -0.89399 0.00000 0.00001 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0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000022 0.000004 NO Predicted change in Energy=-3.241880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.944618 6.662047 2 9 0 -2.015808 10.801275 2.890769 3 9 0 2.345746 9.537574 -0.061191 4 8 0 1.107311 8.410634 4.436699 5 7 0 1.135645 11.166846 5.059067 6 7 0 2.180003 10.896495 5.867471 7 7 0 2.709453 12.546106 4.417474 8 7 0 -0.482220 7.355789 6.490059 9 7 0 3.711448 4.228831 12.043205 10 6 0 3.096587 11.747759 5.447570 11 6 0 1.470240 12.146291 4.199431 12 6 0 -0.086476 10.391521 5.136532 13 6 0 -0.045267 9.172134 4.180293 14 6 0 -1.329632 8.305969 4.364294 15 6 0 -1.301521 7.077261 3.445365 16 6 0 -1.462137 7.859053 5.796984 17 6 0 -2.194849 7.254616 8.034002 18 6 0 -0.875712 7.013214 7.768943 19 6 0 2.937648 4.701825 11.323416 20 6 0 0.107757 6.425899 8.697058 21 6 0 -0.142610 6.375351 10.074518 22 6 0 0.779789 5.807978 10.939366 23 6 0 1.975771 5.288795 10.429599 24 6 0 2.242265 5.341766 9.057274 25 6 0 1.310321 5.908218 8.200326 26 6 0 0.058549 9.665423 2.742076 27 6 0 1.172723 9.356787 1.962739 28 6 0 1.261834 9.847918 0.669268 29 6 0 0.281020 10.645953 0.102855 30 6 0 -0.835392 10.960047 0.871435 31 6 0 -0.924255 10.467945 2.162703 32 1 0 4.075236 11.799012 5.903068 33 1 0 0.787074 12.529977 3.453940 34 1 0 0.981005 7.981521 5.302116 35 1 0 -2.195641 8.925353 4.117011 36 1 0 -2.751473 7.049423 8.936289 37 1 0 -1.056468 6.797137 10.478926 38 1 0 0.584944 5.771935 12.005127 39 1 0 3.171356 4.938448 8.670647 40 1 0 1.505955 5.946943 7.135025 41 1 0 1.964466 8.741309 2.369792 42 1 0 0.393642 11.009099 -0.911519 43 1 0 -1.635854 11.580339 0.485816 44 1 0 -0.933751 11.037847 4.901431 45 1 0 -0.172725 10.050788 6.169871 46 1 0 -0.412633 6.478403 3.654133 47 1 0 -2.188527 6.461724 3.609469 48 1 0 -1.281082 7.383858 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824978 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662373 4.225984 4.799452 0.000000 5 N 5.454552 3.842762 5.507805 2.825748 0.000000 6 N 5.983026 5.145353 6.084667 3.062236 1.348069 7 N 7.641324 5.263398 5.407586 4.435015 2.188806 8 N 2.555611 5.213267 7.461665 2.802782 4.380569 9 N 9.344183 12.639841 13.287751 9.062447 10.175903 10 C 7.256641 5.793932 5.982903 4.014410 2.081751 11 C 6.585831 3.959065 5.071963 3.760738 1.345452 12 C 4.073032 2.988925 5.801832 2.416362 1.449382 13 C 4.022405 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978030 5.883041 2.440264 3.839912 15 C 3.722935 3.832239 5.625978 2.926277 5.026780 16 C 1.734530 4.172446 7.185793 2.959168 4.270186 17 C 1.717148 6.250095 9.558297 5.018090 5.937000 18 C 2.539682 6.280589 8.835224 4.121772 5.351789 19 C 8.189205 11.526038 12.383218 8.033197 9.180728 20 C 3.984725 7.574063 9.560232 4.805094 6.063671 21 C 4.697107 8.643143 10.905236 6.122881 7.053163 22 C 6.072069 9.875641 11.720681 7.011830 7.963793 23 C 6.755771 10.156480 11.324561 6.812851 8.006241 24 C 6.293484 9.271634 10.038023 5.661782 7.151351 25 C 4.977498 7.949624 9.082785 4.524177 6.127902 26 C 5.240019 2.369646 3.620210 2.355026 2.963589 27 C 6.417389 3.621397 2.346265 2.649522 3.586773 28 C 7.575364 4.072701 1.343409 4.035245 4.585393 29 C 7.800297 3.615524 2.349150 4.945869 5.056259 30 C 6.866674 2.344419 3.607334 4.794238 4.632928 31 C 5.546912 1.353764 4.062536 3.678431 3.622234 32 H 8.060446 6.868059 6.608904 4.737079 3.123005 33 H 6.736571 3.340916 4.872379 4.247041 2.134494 34 H 4.172154 4.769328 5.748815 0.974185 3.198325 35 H 2.833384 2.248353 6.201321 3.358069 4.124224 36 H 2.453231 7.153034 10.636126 6.081892 6.862631 37 H 4.418210 8.633283 11.409607 6.617690 7.298944 38 H 6.771838 10.729851 12.762308 8.032229 8.812269 39 H 7.120623 9.730693 9.903463 5.851723 7.482016 40 H 4.918029 7.347180 8.086001 3.675547 5.629753 41 H 6.583253 4.511924 2.586328 2.261894 3.715155 42 H 8.832767 4.506222 2.588272 5.988722 6.018584 43 H 7.288753 2.556385 4.508353 5.760336 5.363470 44 H 4.097091 2.295555 6.134618 3.359190 2.079397 45 H 3.530506 3.835713 6.740342 2.707855 2.047267 46 H 4.207410 4.673341 5.547145 2.579953 5.133469 47 H 3.480976 4.402052 6.595015 3.917283 5.940507 48 H 4.618747 3.530183 4.882206 3.304293 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473438 6.435975 0.000000 9 N 9.216440 11.328408 7.629034 0.000000 10 C 1.319505 1.359532 5.760559 10.020716 0.000000 11 C 2.201843 1.320244 5.657560 11.368113 2.088464 12 C 2.434378 3.602291 3.347285 10.005254 3.473904 13 C 3.282045 4.362158 2.970700 10.018710 4.255712 14 C 4.613882 5.856262 2.477867 10.049937 5.710588 15 C 5.707377 6.851362 3.165279 10.352114 6.720545 16 C 4.743017 6.424459 1.301486 8.885932 6.002173 17 C 6.090687 8.070398 2.308050 7.753286 7.407919 18 C 5.294607 7.395853 1.381209 6.860332 6.601806 19 C 8.289469 10.453556 6.488479 1.157837 9.175838 20 C 5.682165 7.908261 2.466498 5.386131 6.914801 21 C 6.598069 8.843903 3.731614 4.830843 7.795114 22 C 7.319680 9.573977 4.876958 3.508104 8.414771 23 C 7.231944 9.452644 5.082731 2.596118 8.233775 24 C 6.405757 8.581871 4.250847 3.508976 7.402470 25 C 5.575075 7.767180 2.869438 4.832544 6.698406 26 C 3.972935 4.258238 4.435563 11.375906 4.570066 27 C 4.316509 4.308018 5.219143 11.591241 4.643495 28 C 5.381809 4.839924 6.567650 12.920572 5.459659 29 C 6.074513 5.303188 7.225240 13.982821 6.140633 30 C 5.835840 5.258889 6.684635 13.812729 6.084568 31 C 4.852359 4.754638 5.348544 12.571421 5.347471 32 H 2.099454 2.151859 6.391963 9.754039 1.080675 33 H 3.230116 2.150396 6.131994 12.297824 3.149647 34 H 3.202234 4.960399 1.985894 8.184149 4.322198 35 H 5.108402 6.104103 3.321250 10.944203 6.143617 36 H 6.966855 8.969667 3.350733 7.705714 8.273169 37 H 6.967424 9.163733 4.068527 5.637038 8.189693 38 H 8.153291 10.391121 5.836387 3.486782 9.220650 39 H 6.658746 8.728075 4.893579 3.488468 7.533959 40 H 5.153553 7.237572 2.520648 5.648570 6.247166 41 H 4.114006 4.384574 4.988239 10.816161 4.448950 42 H 7.011311 6.010286 8.300432 14.993491 6.949068 43 H 6.632543 5.939052 7.431596 14.704134 6.858792 44 H 3.263232 3.972656 4.035489 10.906215 4.128664 45 H 2.518332 4.195766 2.731543 9.136632 3.753642 46 H 5.580338 6.866377 2.969364 9.614841 6.580057 47 H 6.621920 7.852565 3.465347 10.532019 7.697610 48 H 6.029983 6.830431 4.170212 11.310414 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215628 4.762430 4.811305 3.914166 4.678149 18 C 6.677828 4.354933 4.269541 3.669999 4.344967 19 C 10.407907 8.932832 8.938996 8.923503 9.256184 20 C 7.403235 5.333031 5.288326 4.936962 5.476368 21 C 8.391763 6.365255 6.524827 6.143530 6.766197 22 C 9.277804 7.445277 7.594954 7.343104 7.880544 23 C 9.278782 7.635916 7.630120 7.537701 7.919518 24 C 8.396202 6.804063 6.609800 6.600682 6.860312 25 C 7.412576 5.606949 5.352703 5.237719 5.549597 26 C 3.204912 2.506326 1.524001 2.531157 3.007156 27 C 3.587846 3.567803 2.536758 3.624013 3.676452 28 C 4.217582 4.697860 3.806900 4.769331 4.685514 29 C 4.521857 5.053483 4.347885 5.121483 5.139297 30 C 4.218847 4.367511 3.843107 4.414575 4.681711 31 C 3.563525 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181407 6.616779 7.566025 33 H 1.081521 2.857831 3.534896 4.811593 5.839041 34 H 4.335963 2.641029 1.931134 2.514721 3.078170 35 H 4.880565 2.763630 2.165413 1.093049 2.160093 36 H 8.138719 5.719264 5.869323 4.950119 5.679206 37 H 8.627268 6.511655 6.807049 6.303960 7.043401 38 H 10.116573 8.304756 8.554914 8.274616 8.861837 39 H 8.650929 7.269074 6.959457 7.081226 7.203104 40 H 6.859366 5.126800 4.640968 4.613297 4.772120 41 H 3.896889 3.818954 2.739078 3.875389 3.820023 42 H 5.345473 6.098429 5.430804 6.173394 6.108630 43 H 4.874326 5.044108 4.688132 5.085063 5.398927 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764586 4.187955 46 H 5.997292 4.197187 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502245 2.169954 1.092060 48 H 5.787803 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236527 5.759900 10.323077 6.779288 27 C 4.887446 7.253958 6.587900 10.602166 7.421274 28 C 6.137513 8.538921 7.937885 11.949957 8.802699 29 C 6.574839 8.974084 8.561760 12.972715 9.575970 30 C 5.854059 8.178062 7.946995 12.753238 9.093316 31 C 4.505955 6.812639 6.585397 11.492654 7.752482 32 H 6.796839 8.031586 7.134230 9.002463 7.240001 33 H 5.689142 7.595937 7.198526 11.306352 8.075365 34 H 2.495764 4.251781 3.235777 7.130282 3.835121 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817968 2.735480 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405708 40 H 3.775723 4.026676 2.685353 4.598118 2.150419 41 H 4.926015 7.182856 6.340642 9.870759 6.988761 42 H 7.640073 10.040855 9.639957 13.998118 10.649516 43 H 6.487422 8.717767 8.630202 13.626608 9.850529 44 H 3.344538 5.071115 4.942030 9.817066 6.063133 45 H 2.570084 3.922059 3.504009 8.052630 4.427772 46 H 2.756712 4.791874 4.175180 8.555613 5.069976 47 H 2.695439 4.495020 4.396458 9.427613 5.581914 48 H 3.437629 5.711873 5.399777 10.230776 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039263 9.088214 9.051443 7.958917 6.743591 27 C 8.741855 9.660656 9.427681 8.221724 7.128748 28 C 10.123730 11.046645 10.796265 9.572109 8.499435 29 C 10.855946 11.877910 11.756401 10.590680 9.437935 30 C 10.305150 11.424354 11.464040 10.394470 9.156293 31 C 8.941874 10.082106 10.177195 9.156400 7.889064 32 H 8.037868 8.492158 8.202448 7.416523 6.900985 33 H 9.087122 10.060662 10.124600 9.229589 8.163924 34 H 5.159275 6.045111 5.876343 4.760283 3.578639 35 H 6.797745 8.069432 8.394878 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330686 9.134849 8.768150 7.507094 6.515322 42 H 11.935334 12.947750 12.800233 11.615201 10.482605 43 H 11.012033 12.183274 12.308784 11.288467 10.018311 44 H 7.008966 8.169725 8.489850 7.733268 6.498588 45 H 5.362463 6.454208 6.740763 6.028611 4.845932 46 H 6.426888 7.412554 7.281935 6.126529 4.895054 47 H 6.781600 7.935091 8.076590 7.110893 5.798644 48 H 7.826545 8.927464 8.917186 7.806474 6.524526 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469482 6.254171 7.026242 7.080640 33 H 3.040258 3.527256 3.895283 3.877551 3.430219 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064975 36 H 7.287521 8.327884 9.606343 10.008027 9.165490 37 H 8.326415 9.167691 10.531437 11.147426 10.472945 38 H 10.061832 10.679243 12.065385 12.865167 12.364990 39 H 8.196451 8.277215 9.579729 10.692835 10.636794 40 H 5.934651 6.204082 7.555343 8.545910 8.357373 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987368 4.914034 4.965439 4.031947 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348277 3.695844 4.802799 5.519167 5.292189 47 H 4.008167 4.731925 5.658275 5.991893 5.437160 48 H 2.668165 3.178418 3.940009 4.283145 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950620 4.913432 0.000000 35 H 2.795592 7.125434 4.725417 3.519427 0.000000 36 H 7.804261 8.852287 8.521381 5.292203 5.201298 37 H 9.091308 8.502448 9.252812 5.688008 6.804482 38 H 11.009247 9.259748 10.901137 7.068911 8.938572 39 H 9.471151 7.452773 9.514733 5.040330 8.089231 40 H 7.146283 6.508889 7.576511 2.788304 5.628600 41 H 3.371775 5.127274 4.112862 3.184806 4.515875 42 H 3.388295 7.785672 4.639514 6.936893 6.027645 43 H 2.134419 7.874705 3.947423 6.557148 4.532978 44 H 2.797411 5.164552 2.698689 3.628769 2.582694 45 H 4.098318 4.601373 3.800510 2.523085 3.094031 46 H 4.289821 7.314886 6.172594 2.630102 3.062831 47 H 4.443121 8.542948 6.760331 3.901380 2.515376 48 H 3.113502 7.776568 5.645933 3.730003 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305736 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869267 10.176440 7.457821 5.543118 42 H 11.070235 12.230523 13.939306 11.678459 9.571287 43 H 9.653201 11.094005 13.090608 11.585139 9.263806 44 H 5.957492 7.007648 8.972110 8.262055 6.071113 45 H 4.828168 5.471307 7.275497 6.600968 4.537734 46 H 5.804947 6.862501 8.439986 6.354671 4.009992 47 H 5.388628 6.970186 8.868767 7.527565 5.132615 48 H 6.710731 8.106134 9.919330 8.072217 5.681507 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524325 6.482473 6.128968 4.755612 4.375892 47 H 4.897004 6.912709 6.021866 4.917776 4.847731 48 H 3.518096 5.185993 4.624890 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115596151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000048 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000162 -0.000003381 -0.000001450 2 9 -0.000001021 -0.000001335 -0.000000275 3 9 0.000001205 0.000003260 0.000001077 4 8 0.000000467 0.000000924 0.000000309 5 7 -0.000002110 0.000000730 0.000001067 6 7 -0.000002414 0.000001692 0.000001334 7 7 -0.000003108 0.000002513 0.000002017 8 7 0.000000662 -0.000000800 -0.000000489 9 7 0.000001259 0.000001247 0.000000142 10 6 -0.000002690 0.000002220 0.000001875 11 6 -0.000002872 0.000001313 0.000001520 12 6 -0.000001441 -0.000000149 0.000000326 13 6 -0.000000100 -0.000000041 0.000000081 14 6 0.000000684 -0.000001049 -0.000000780 15 6 0.000002044 -0.000000957 -0.000001027 16 6 0.000000650 -0.000001760 -0.000000787 17 6 0.000000181 -0.000003018 -0.000001300 18 6 0.000000471 -0.000001650 -0.000001096 19 6 0.000001126 0.000000657 0.000000024 20 6 0.000000541 -0.000001079 -0.000000670 21 6 0.000000108 -0.000001677 -0.000000786 22 6 0.000000202 -0.000001064 -0.000000524 23 6 0.000000939 0.000000128 -0.000000249 24 6 0.000001406 0.000000763 -0.000000224 25 6 0.000001242 0.000000105 -0.000000325 26 6 0.000000045 0.000000452 0.000000180 27 6 0.000000585 0.000001652 0.000000591 28 6 0.000000718 0.000002123 0.000000637 29 6 0.000000204 0.000001408 0.000000587 30 6 -0.000000356 0.000000223 0.000000231 31 6 -0.000000444 -0.000000243 -0.000000037 32 1 -0.000003025 0.000003182 0.000002337 33 1 -0.000002752 0.000000987 0.000001272 34 1 0.000000563 0.000000611 0.000000067 35 1 0.000000126 -0.000001863 -0.000000862 36 1 -0.000000076 -0.000003700 -0.000001613 37 1 -0.000000424 -0.000002602 -0.000000993 38 1 -0.000000105 -0.000001547 -0.000000633 39 1 0.000001949 0.000001641 0.000000132 40 1 0.000001640 0.000000572 -0.000000216 41 1 0.000000999 0.000002256 0.000000696 42 1 0.000000282 0.000001782 0.000000700 43 1 -0.000000765 -0.000000378 0.000000075 44 1 -0.000002005 -0.000000987 0.000000211 45 1 -0.000001652 -0.000000676 0.000000165 46 1 0.000002502 -0.000000157 -0.000000842 47 1 0.000002531 -0.000001738 -0.000001529 48 1 0.000002189 -0.000000588 -0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003700 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000081 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= -1.05D-11 DEPred=-3.24D-11 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.67525354D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47694 0.52306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.849882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944584 6.662033 2 9 0 -2.015805 10.801285 2.890776 3 9 0 2.345739 9.537575 -0.061195 4 8 0 1.107306 8.410624 4.436693 5 7 0 1.135652 11.166833 5.059075 6 7 0 2.180010 10.896471 5.867475 7 7 0 2.709465 12.546090 4.417490 8 7 0 -0.482221 7.355790 6.490055 9 7 0 3.711461 4.228874 12.043214 10 6 0 3.096597 11.747732 5.447578 11 6 0 1.470249 12.146283 4.199447 12 6 0 -0.086473 10.391513 5.136536 13 6 0 -0.045269 9.172129 4.180291 14 6 0 -1.329637 8.305968 4.364290 15 6 0 -1.301532 7.077265 3.445355 16 6 0 -1.462142 7.859045 5.796978 17 6 0 -2.194858 7.254587 8.033989 18 6 0 -0.875716 7.013204 7.768936 19 6 0 2.937658 4.701859 11.323422 20 6 0 0.107756 6.425901 8.697054 21 6 0 -0.142609 6.375364 10.074515 22 6 0 0.779794 5.808001 10.939366 23 6 0 1.975776 5.288818 10.429601 24 6 0 2.242269 5.341778 9.057275 25 6 0 1.310321 5.908220 8.200324 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172718 9.356786 1.962736 28 6 0 1.261830 9.847921 0.669268 29 6 0 0.281019 10.645964 0.102859 30 6 0 -0.835391 10.960059 0.871441 31 6 0 -0.924254 10.467953 2.162707 32 1 0 4.075248 11.798976 5.903074 33 1 0 0.787083 12.529979 3.453960 34 1 0 0.981002 7.981513 5.302110 35 1 0 -2.195644 8.925356 4.117011 36 1 0 -2.751484 7.049382 8.936272 37 1 0 -1.056468 6.797151 10.478921 38 1 0 0.584951 5.771967 12.005128 39 1 0 3.171360 4.938460 8.670650 40 1 0 1.505953 5.946936 7.135023 41 1 0 1.964458 8.741302 2.369786 42 1 0 0.393642 11.009113 -0.911514 43 1 0 -1.635850 11.580357 0.485826 44 1 0 -0.933745 11.037843 4.901437 45 1 0 -0.172725 10.050775 6.169873 46 1 0 -0.412644 6.478404 3.654116 47 1 0 -2.188538 6.461729 3.609459 48 1 0 -1.281096 7.383867 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824991 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454571 3.842762 5.507809 2.825748 0.000000 6 N 5.983044 5.145353 6.084669 3.062232 1.348069 7 N 7.641343 5.263400 5.407594 4.435015 2.188806 8 N 2.555611 5.213264 7.461663 2.802779 4.380555 9 N 9.344182 12.639829 13.287747 9.062440 10.175867 10 C 7.256658 5.793932 5.982905 4.014406 2.081751 11 C 6.585851 3.959067 5.071973 3.760740 1.345452 12 C 4.073051 2.988925 5.801833 2.416363 1.449382 13 C 4.022413 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978032 5.883040 2.440264 3.839912 15 C 3.722924 3.832240 5.625975 2.926277 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270186 17 C 1.717148 6.250101 9.558297 5.018092 5.937008 18 C 2.539682 6.280589 8.835223 4.121771 5.351782 19 C 8.189205 11.526027 12.383215 8.033191 9.180694 20 C 3.984725 7.574058 9.560230 4.805091 6.063654 21 C 4.697107 8.643133 10.905231 6.122876 7.053138 22 C 6.072069 9.875629 11.720676 7.011823 7.963763 23 C 6.755770 10.156470 11.324558 6.812845 8.006211 24 C 6.293483 9.271629 10.038023 5.661778 7.151326 25 C 4.977497 7.949622 9.082786 4.524175 6.127884 26 C 5.240025 2.369647 3.620210 2.355026 2.963591 27 C 6.417392 3.621397 2.346265 2.649522 3.586776 28 C 7.575367 4.072701 1.343409 4.035244 4.585397 29 C 7.800301 3.615524 2.349150 4.945869 5.056262 30 C 6.866681 2.344419 3.607334 4.794238 4.632930 31 C 5.546920 1.353765 4.062536 3.678430 3.622236 32 H 8.060463 6.868059 6.608905 4.737074 3.123005 33 H 6.736591 3.340919 4.872392 4.247046 2.134493 34 H 4.172159 4.769329 5.748815 0.974185 3.198319 35 H 2.833386 2.248356 6.201321 3.358069 4.124225 36 H 2.453231 7.153043 10.636127 6.081895 6.862644 37 H 4.418211 8.633270 11.409600 6.617683 7.298920 38 H 6.771838 10.729836 12.762301 8.032221 8.812236 39 H 7.120622 9.730691 9.903465 5.851721 7.481993 40 H 4.918027 7.347184 8.086005 3.675549 5.629743 41 H 6.583254 4.511924 2.586328 2.261893 3.715158 42 H 8.832771 4.506222 2.588272 5.988721 6.018587 43 H 7.288761 2.556385 4.508353 5.760336 5.363472 44 H 4.097114 2.295554 6.134617 3.359190 2.079397 45 H 3.530525 3.835711 6.740344 2.707857 2.047267 46 H 4.207399 4.673340 5.547138 2.579951 5.133468 47 H 3.480956 4.402055 6.595013 3.917282 5.940508 48 H 4.618736 3.530183 4.882205 3.304295 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473421 6.435961 0.000000 9 N 9.216395 11.328360 7.629033 0.000000 10 C 1.319505 1.359532 5.760543 10.020664 0.000000 11 C 2.201843 1.320244 5.657548 11.368074 2.088464 12 C 2.434379 3.602291 3.347274 10.005230 3.473905 13 C 3.282044 4.362159 2.970694 10.018700 4.255710 14 C 4.613880 5.856262 2.477868 10.049938 5.710587 15 C 5.707375 6.851364 3.165288 10.352131 6.720543 16 C 4.743015 6.424459 1.301486 8.885931 6.002172 17 C 6.090695 8.070406 2.308050 7.753285 7.407926 18 C 5.294598 7.395846 1.381209 6.860331 6.601797 19 C 8.289427 10.453512 6.488479 1.157837 9.175790 20 C 5.682143 7.908241 2.466498 5.386131 6.914778 21 C 6.598041 8.843874 3.731612 4.830843 7.795084 22 C 7.319645 9.573940 4.876956 3.508105 8.414732 23 C 7.231906 9.452606 5.082730 2.596118 8.233733 24 C 6.405724 8.581840 4.250848 3.508976 7.402434 25 C 5.575050 7.767159 2.869440 4.832544 6.698380 26 C 3.972934 4.258241 4.435560 11.375897 4.570066 27 C 4.316510 4.308023 5.219141 11.591235 4.643496 28 C 5.381810 4.839931 6.567648 12.920567 5.459661 29 C 6.074514 5.303195 7.225238 13.982813 6.140635 30 C 5.835841 5.258893 6.684632 13.812720 6.084569 31 C 4.852359 4.754641 5.348541 12.571411 5.347472 32 H 2.099454 2.151859 6.391945 9.753979 1.080675 33 H 3.230116 2.150396 6.131985 12.297789 3.149647 34 H 3.202223 4.960393 1.985891 8.184142 4.322188 35 H 5.108401 6.104105 3.321248 10.944200 6.143617 36 H 6.966867 8.969680 3.350733 7.705713 8.273181 37 H 6.967398 9.163705 4.068524 5.637039 8.189665 38 H 8.153253 10.391080 5.836385 3.486783 9.220607 39 H 6.658713 8.728044 4.893582 3.488468 7.533921 40 H 5.153535 7.237558 2.520653 5.648570 6.247147 41 H 4.114006 4.384579 4.988236 10.816156 4.448950 42 H 7.011312 6.010293 8.300430 14.993484 6.949070 43 H 6.632544 5.939056 7.431594 14.704124 6.858794 44 H 3.263233 3.972656 4.035480 10.906191 4.128665 45 H 2.518334 4.195766 2.731529 9.136606 3.753643 46 H 5.580334 6.866376 2.969377 9.614863 6.580053 47 H 6.621917 7.852566 3.465357 10.532040 7.697608 48 H 6.029982 6.830434 4.170220 11.310432 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755477 2.547806 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215637 4.762439 4.811308 3.914166 4.678145 18 C 6.677822 4.354928 4.269540 3.669999 4.344971 19 C 10.407870 8.932809 8.938987 8.923504 9.256199 20 C 7.403218 5.333019 5.288321 4.936962 5.476378 21 C 8.391737 6.365237 6.524818 6.143528 6.766205 22 C 9.277773 7.445256 7.594944 7.343103 7.880555 23 C 9.278751 7.635896 7.630112 7.537702 7.919532 24 C 8.396178 6.804047 6.609795 6.600685 6.860327 25 C 7.412559 5.606937 5.352700 5.237722 5.549610 26 C 3.204918 2.506327 1.524002 2.531157 3.007155 27 C 3.587854 3.567804 2.536758 3.624012 3.676450 28 C 4.217591 4.697861 3.806900 4.769330 4.685511 29 C 4.521865 5.053484 4.347885 5.121483 5.139295 30 C 4.218853 4.367511 3.843107 4.414575 4.681710 31 C 3.563530 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181405 6.616777 7.566022 33 H 1.081521 2.857831 3.534901 4.811598 5.839048 34 H 4.335959 2.641025 1.931134 2.514723 3.078176 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138731 5.719276 5.869328 4.950119 5.679200 37 H 8.627242 6.511636 6.807039 6.303956 7.043406 38 H 10.116537 8.304732 8.554903 8.274613 8.861848 39 H 8.650905 7.269060 6.959453 7.081231 7.203122 40 H 6.859358 5.126795 4.640970 4.613303 4.772134 41 H 3.896896 3.818955 2.739077 3.875387 3.820021 42 H 5.345480 6.098430 5.430804 6.173394 6.108629 43 H 4.874331 5.044107 4.688132 5.085063 5.398927 44 H 2.738725 1.091277 2.188682 2.812188 4.235755 45 H 3.312566 1.091479 2.178692 2.764584 4.187955 46 H 5.997293 4.197186 2.769112 2.164535 1.091942 47 H 6.785939 4.711034 3.502246 2.169954 1.092060 48 H 5.787808 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155520 3.758544 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759899 10.323069 6.779285 27 C 4.887446 7.253959 6.587899 10.602160 7.421272 28 C 6.137513 8.538922 7.937884 11.949952 8.802696 29 C 6.574840 8.974087 8.561759 12.972708 9.575967 30 C 5.854060 8.178066 7.946994 12.753230 9.093313 31 C 4.505957 6.812643 6.585396 11.492645 7.752478 32 H 6.796837 8.031593 7.134220 9.002408 7.239976 33 H 5.689145 7.595946 7.198522 11.306320 8.075351 34 H 2.495765 4.251784 3.235777 7.130275 3.835118 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817964 2.735484 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185237 5.879292 4.636430 2.673536 3.405709 40 H 3.775727 4.026672 2.685353 4.598117 2.150419 41 H 4.926013 7.182856 6.340641 9.870755 6.988758 42 H 7.640073 10.040857 9.639956 13.998112 10.649514 43 H 6.487424 8.717771 8.630201 13.626599 9.850525 44 H 3.344541 5.071126 4.942028 9.817044 6.063122 45 H 2.570084 3.922069 3.504003 8.052605 4.427757 46 H 2.756713 4.791871 4.175187 8.555635 5.069990 47 H 2.695438 4.495012 4.396462 9.427633 5.581924 48 H 3.437629 5.711869 5.399781 10.230792 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039255 9.088205 9.051436 7.958913 6.743589 27 C 8.741849 9.660650 9.427676 8.221722 7.128748 28 C 10.123724 11.046639 10.796261 9.572108 8.499436 29 C 10.855939 11.877902 11.756395 10.590678 9.437936 30 C 10.305142 11.424344 11.464033 10.394467 9.156292 31 C 8.941865 10.082096 10.177188 9.156397 7.889062 32 H 8.037836 8.492116 8.202401 7.416481 6.900955 33 H 9.087099 10.060633 10.124573 9.229569 8.163911 34 H 5.159270 6.045105 5.876338 4.760279 3.578636 35 H 6.797740 8.069427 8.394876 7.546079 6.169955 36 H 2.925086 4.245389 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134844 8.768146 7.507093 6.515322 42 H 11.935327 12.947743 12.800227 11.615200 10.482605 43 H 11.012024 12.183264 12.308776 11.288464 10.018310 44 H 7.008948 8.169704 8.489830 7.733254 6.498579 45 H 5.362443 6.454184 6.740740 6.028594 4.845918 46 H 6.426901 7.412571 7.281955 6.126550 4.895072 47 H 6.781611 7.935105 8.076607 7.110910 5.798658 48 H 7.826553 8.927475 8.917201 7.806490 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469481 6.254171 7.026243 7.080641 33 H 3.040267 3.527268 3.895297 3.877564 3.430230 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287525 8.327886 9.606345 10.008030 9.165496 37 H 8.326405 9.167682 10.531429 11.147416 10.472934 38 H 10.061822 10.679234 12.065376 12.865156 12.364977 39 H 8.196450 8.277215 9.579731 10.692835 10.636794 40 H 5.934654 6.204085 7.555347 8.545915 8.357377 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348273 3.695839 4.802794 5.519162 5.292186 47 H 4.008167 4.731923 5.658274 5.991893 5.437162 48 H 2.668166 3.178418 3.940008 4.283144 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974553 4.164679 0.000000 34 H 4.434888 4.950609 4.913431 0.000000 35 H 2.795593 7.125432 4.725421 3.519429 0.000000 36 H 7.804267 8.852299 8.521393 5.292207 5.201299 37 H 9.091296 8.502419 9.252787 5.688001 6.804474 38 H 11.009234 9.259702 10.901104 7.068904 8.938566 39 H 9.471149 7.452729 9.514715 5.040328 8.089234 40 H 7.146287 6.508866 7.576507 2.788305 5.628605 41 H 3.371774 5.127272 4.112873 3.184806 4.515874 42 H 3.388295 7.785673 4.639526 6.936893 6.027646 43 H 2.134419 7.874707 3.947431 6.557148 4.532980 44 H 2.797410 5.164553 2.698686 3.628767 2.582695 45 H 4.098318 4.601375 3.800508 2.523082 3.094028 46 H 4.289818 7.314879 6.172598 2.630108 3.062831 47 H 4.443122 8.542944 6.760338 3.901384 2.515377 48 H 3.113501 7.776567 5.645941 3.730010 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305746 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293380 4.959748 4.301511 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869260 10.176434 7.457822 5.543121 42 H 11.070238 12.230513 13.939295 11.678460 9.571292 43 H 9.653207 11.093993 13.090595 11.585138 9.263810 44 H 5.957508 7.007629 8.972086 8.262042 6.071110 45 H 4.828181 5.471286 7.275471 6.600952 4.537727 46 H 5.804942 6.862511 8.440003 6.354694 4.010010 47 H 5.388616 6.970194 8.868781 7.527584 5.132629 48 H 6.710725 8.106137 9.919340 8.072236 5.681523 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552244 7.168349 6.065372 1.778310 0.000000 46 H 3.524319 6.482469 6.128965 4.755612 4.375892 47 H 4.897001 6.912709 6.021868 4.917778 4.847729 48 H 3.518096 5.185992 4.624889 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118275649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000033 -0.000006 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1360 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000141 -0.000003148 -0.000001396 2 9 -0.000001016 -0.000001424 -0.000000299 3 9 0.000001250 0.000003289 0.000001063 4 8 0.000000547 0.000000977 0.000000267 5 7 -0.000002235 0.000000845 0.000001073 6 7 -0.000002246 0.000001500 0.000001332 7 7 -0.000003119 0.000002304 0.000002043 8 7 0.000000575 -0.000001059 -0.000000771 9 7 0.000001177 0.000001182 0.000000099 10 6 -0.000002903 0.000002589 0.000001957 11 6 -0.000002601 0.000001260 0.000001363 12 6 -0.000001517 -0.000000285 0.000000350 13 6 -0.000000117 0.000000058 -0.000000029 14 6 0.000000591 -0.000001210 -0.000000685 15 6 0.000002070 -0.000000885 -0.000001015 16 6 0.000000416 -0.000001725 -0.000000911 17 6 0.000000074 -0.000002861 -0.000001308 18 6 0.000000415 -0.000001711 -0.000000810 19 6 0.000001144 0.000000737 0.000000003 20 6 0.000000648 -0.000001071 -0.000000671 21 6 0.000000131 -0.000001694 -0.000000720 22 6 0.000000307 -0.000001142 -0.000000620 23 6 0.000000908 0.000000096 -0.000000269 24 6 0.000001410 0.000000718 -0.000000010 25 6 0.000001268 0.000000145 -0.000000318 26 6 0.000000027 0.000000503 0.000000213 27 6 0.000000648 0.000001694 0.000000553 28 6 0.000000685 0.000002110 0.000000719 29 6 0.000000213 0.000001394 0.000000526 30 6 -0.000000380 0.000000178 0.000000223 31 6 -0.000000460 -0.000000193 0.000000065 32 1 -0.000003089 0.000003203 0.000002345 33 1 -0.000002773 0.000000932 0.000001218 34 1 0.000000559 0.000000594 0.000000138 35 1 0.000000161 -0.000001869 -0.000000878 36 1 -0.000000043 -0.000003656 -0.000001593 37 1 -0.000000444 -0.000002600 -0.000001008 38 1 -0.000000117 -0.000001581 -0.000000657 39 1 0.000001915 0.000001653 0.000000133 40 1 0.000001639 0.000000611 -0.000000262 41 1 0.000001024 0.000002294 0.000000701 42 1 0.000000270 0.000001769 0.000000698 43 1 -0.000000779 -0.000000410 0.000000055 44 1 -0.000002014 -0.000000955 0.000000180 45 1 -0.000001600 -0.000000647 0.000000242 46 1 0.000002501 -0.000000176 -0.000000847 47 1 0.000002536 -0.000001726 -0.000001539 48 1 0.000002205 -0.000000605 -0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000060 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.27D-11 DEPred=-2.85D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.01756677D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60895 0.39105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 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0.00000 3.14040 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 -0.00000 0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.641715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944594 6.662039 2 9 0 -2.015806 10.801283 2.890774 3 9 0 2.345738 9.537568 -0.061195 4 8 0 1.107306 8.410627 4.436696 5 7 0 1.135655 11.166837 5.059070 6 7 0 2.180010 10.896480 5.867476 7 7 0 2.709473 12.546086 4.417479 8 7 0 -0.482221 7.355795 6.490060 9 7 0 3.711458 4.228860 12.043211 10 6 0 3.096599 11.747738 5.447576 11 6 0 1.470257 12.146279 4.199434 12 6 0 -0.086471 10.391519 5.136533 13 6 0 -0.045269 9.172132 4.180292 14 6 0 -1.329638 8.305973 4.364294 15 6 0 -1.301536 7.077269 3.445361 16 6 0 -1.462141 7.859052 5.796983 17 6 0 -2.194857 7.254594 8.033994 18 6 0 -0.875716 7.013209 7.768940 19 6 0 2.937656 4.701849 11.323420 20 6 0 0.107756 6.425902 8.697057 21 6 0 -0.142620 6.375336 10.074515 22 6 0 0.779782 5.807970 10.939364 23 6 0 1.975776 5.288812 10.429601 24 6 0 2.242280 5.341800 9.057279 25 6 0 1.310333 5.908245 8.200329 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172718 9.356784 1.962736 28 6 0 1.261829 9.847915 0.669267 29 6 0 0.281017 10.645955 0.102855 30 6 0 -0.835393 10.960052 0.871438 31 6 0 -0.924255 10.467949 2.162705 32 1 0 4.075248 11.798985 5.903075 33 1 0 0.787095 12.529969 3.453941 34 1 0 0.981002 7.981518 5.302114 35 1 0 -2.195644 8.925362 4.117017 36 1 0 -2.751483 7.049391 8.936277 37 1 0 -1.056489 6.797103 10.478920 38 1 0 0.584929 5.771914 12.005124 39 1 0 3.171380 4.938501 8.670655 40 1 0 1.505974 5.946983 7.135030 41 1 0 1.964459 8.741301 2.369788 42 1 0 0.393639 11.009101 -0.911518 43 1 0 -1.635853 11.580348 0.485821 44 1 0 -0.933742 11.037850 4.901432 45 1 0 -0.172722 10.050785 6.169871 46 1 0 -0.412649 6.478407 3.654121 47 1 0 -2.188544 6.461735 3.609467 48 1 0 -1.281101 7.383870 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454573 3.842765 5.507806 2.825747 0.000000 6 N 5.983043 5.145356 6.084673 3.062236 1.348069 7 N 7.641345 5.263405 5.407588 4.435012 2.188806 8 N 2.555611 5.213264 7.461664 2.802779 4.380558 9 N 9.344183 12.639834 13.287747 9.062442 10.175879 10 C 7.256658 5.793937 5.982909 4.014409 2.081751 11 C 6.585854 3.959071 5.071962 3.760735 1.345452 12 C 4.073052 2.988925 5.801831 2.416363 1.449382 13 C 4.022413 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978029 5.883041 2.440264 3.839912 15 C 3.722923 3.832235 5.625977 2.926279 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270187 17 C 1.717148 6.250102 9.558298 5.018092 5.937013 18 C 2.539683 6.280590 8.835223 4.121772 5.351788 19 C 8.189206 11.526032 12.383215 8.033193 9.180706 20 C 3.984725 7.574061 9.560230 4.805092 6.063661 21 C 4.697107 8.643145 10.905239 6.122886 7.053166 22 C 6.072069 9.875641 11.720683 7.011832 7.963790 23 C 6.755771 10.156474 11.324557 6.812847 8.006221 24 C 6.293485 9.271625 10.038014 5.661771 7.151317 25 C 4.977499 7.949616 9.082776 4.524165 6.127871 26 C 5.240026 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649522 3.586774 28 C 7.575368 4.072701 1.343409 4.035244 4.585395 29 C 7.800302 3.615524 2.349150 4.945869 5.056262 30 C 6.866681 2.344419 3.607334 4.794238 4.632931 31 C 5.546920 1.353764 4.062536 3.678430 3.622237 32 H 8.060462 6.868064 6.608913 4.737079 3.123005 33 H 6.736595 3.340923 4.872372 4.247037 2.134493 34 H 4.172158 4.769328 5.748815 0.974185 3.198319 35 H 2.833386 2.248353 6.201323 3.358069 4.124224 36 H 2.453231 7.153043 10.636127 6.081896 6.862648 37 H 4.418210 8.633291 11.409615 6.617699 7.298962 38 H 6.771837 10.729853 12.762314 8.032234 8.812273 39 H 7.120624 9.730680 9.903449 5.851707 7.481971 40 H 4.918030 7.347168 8.085986 3.675525 5.629709 41 H 6.583255 4.511924 2.586328 2.261894 3.715154 42 H 8.832771 4.506222 2.588272 5.988721 6.018587 43 H 7.288761 2.556385 4.508353 5.760336 5.363474 44 H 4.097117 2.295555 6.134615 3.359191 2.079397 45 H 3.530527 3.835711 6.740342 2.707857 2.047267 46 H 4.207399 4.673336 5.547139 2.579954 5.133469 47 H 3.480955 4.402049 6.595015 3.917284 5.940507 48 H 4.618735 3.530176 4.882207 3.304297 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435963 0.000000 9 N 9.216409 11.328372 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020677 0.000000 11 C 2.201843 1.320244 5.657550 11.368085 2.088464 12 C 2.434378 3.602291 3.347278 10.005240 3.473905 13 C 3.282047 4.362158 2.970696 10.018705 4.255712 14 C 4.613882 5.856262 2.477868 10.049939 5.710588 15 C 5.707379 6.851362 3.165288 10.352129 6.720546 16 C 4.743016 6.424460 1.301486 8.885932 6.002173 17 C 6.090697 8.070410 2.308050 7.753286 7.407928 18 C 5.294603 7.395850 1.381209 6.860332 6.601801 19 C 8.289440 10.453523 6.488480 1.157837 9.175803 20 C 5.682150 7.908247 2.466498 5.386131 6.914785 21 C 6.598070 8.843904 3.731615 4.830843 7.795114 22 C 7.319673 9.573970 4.876958 3.508104 8.414762 23 C 7.231918 9.452616 5.082731 2.596118 8.233744 24 C 6.405715 8.581826 4.250847 3.508976 7.402422 25 C 5.575036 7.767141 2.869438 4.832544 6.698363 26 C 3.972938 4.258240 4.435560 11.375900 4.570070 27 C 4.316514 4.308019 5.219141 11.591237 4.643500 28 C 5.381814 4.839927 6.567648 12.920568 5.459666 29 C 6.074519 5.303194 7.225238 13.982815 6.140641 30 C 5.835846 5.258896 6.684633 13.812724 6.084575 31 C 4.852363 4.754644 5.348541 12.571415 5.347477 32 H 2.099454 2.151859 6.391948 9.753994 1.080675 33 H 3.230116 2.150396 6.131986 12.297800 3.149647 34 H 3.202227 4.960391 1.985892 8.184145 4.322190 35 H 5.108401 6.104104 3.321248 10.944202 6.143617 36 H 6.966869 8.969684 3.350733 7.705715 8.273184 37 H 6.967441 9.163751 4.068529 5.637038 8.189710 38 H 8.153293 10.391124 5.836388 3.486782 9.220650 39 H 6.658689 8.728013 4.893578 3.488468 7.533892 40 H 5.153498 7.237517 2.520647 5.648570 6.247107 41 H 4.114010 4.384572 4.988237 10.816157 4.448953 42 H 7.011317 6.010293 8.300430 14.993486 6.949076 43 H 6.632548 5.939061 7.431594 14.704128 6.858800 44 H 3.263231 3.972657 4.035485 10.906202 4.128664 45 H 2.518331 4.195766 2.731534 9.136618 3.753641 46 H 5.580340 6.866374 2.969376 9.614861 6.580058 47 H 6.621920 7.852565 3.465357 10.532037 7.697611 48 H 6.029986 6.830432 4.170220 11.310430 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215642 4.762444 4.811310 3.914166 4.678143 18 C 6.677827 4.354934 4.269542 3.670000 4.344970 19 C 10.407881 8.932819 8.938991 8.923505 9.256198 20 C 7.403225 5.333027 5.288323 4.936963 5.476376 21 C 8.391766 6.365260 6.524830 6.143532 6.766201 22 C 9.277800 7.445278 7.594955 7.343106 7.880551 23 C 9.278760 7.635905 7.630115 7.537703 7.919530 24 C 8.396166 6.804042 6.609790 6.600683 6.860328 25 C 7.412544 5.606929 5.352692 5.237719 5.549612 26 C 3.204913 2.506326 1.524001 2.531156 3.007154 27 C 3.587845 3.567803 2.536758 3.624013 3.676451 28 C 4.217582 4.697860 3.806900 4.769331 4.685511 29 C 4.521860 5.053483 4.347885 5.121483 5.139293 30 C 4.218852 4.367511 3.843107 4.414574 4.681707 31 C 3.563530 3.090530 2.553902 3.112149 3.644758 32 H 3.131930 4.459647 5.181408 6.616779 7.566027 33 H 1.081521 2.857831 3.534894 4.811594 5.839040 34 H 4.335956 2.641026 1.931134 2.514723 3.078177 35 H 4.880566 2.763628 2.165413 1.093049 2.160093 36 H 8.138738 5.719281 5.869329 4.950118 5.679198 37 H 8.627287 6.511671 6.807058 6.303963 7.043401 38 H 10.116577 8.304762 8.554918 8.274618 8.861842 39 H 8.650879 7.269045 6.959441 7.081227 7.203125 40 H 6.859320 5.126770 4.640951 4.613297 4.772140 41 H 3.896885 3.818953 2.739077 3.875389 3.820024 42 H 5.345476 6.098429 5.430804 6.173393 6.108627 43 H 4.874332 5.044108 4.688131 5.085062 5.398923 44 H 2.738728 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787803 4.239952 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759900 10.323072 6.779286 27 C 4.887446 7.253960 6.587900 10.602161 7.421272 28 C 6.137513 8.538923 7.937885 11.949953 8.802697 29 C 6.574840 8.974087 8.561760 12.972710 9.575968 30 C 5.854060 8.178067 7.946996 12.753233 9.093314 31 C 4.505956 6.812644 6.585397 11.492649 7.752480 32 H 6.796838 8.031594 7.134223 9.002421 7.239982 33 H 5.689145 7.595953 7.198527 11.306329 8.075357 34 H 2.495764 4.251784 3.235777 7.130277 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026678 2.685354 4.598117 2.150420 41 H 4.926014 7.182857 6.340641 9.870756 6.988759 42 H 7.640073 10.040858 9.639957 13.998113 10.649515 43 H 6.487423 8.717772 8.630202 13.626603 9.850527 44 H 3.344544 5.071132 4.942035 9.817055 6.063131 45 H 2.570086 3.922074 3.504011 8.052617 4.427766 46 H 2.756713 4.791870 4.175186 8.555633 5.069988 47 H 2.695437 4.495009 4.396460 9.427630 5.581922 48 H 3.437629 5.711868 5.399780 10.230791 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088215 9.051439 7.958907 6.743581 27 C 8.741859 9.660658 9.427677 8.221714 7.128739 28 C 10.123733 11.046647 10.796262 9.572100 8.499426 29 C 10.855950 11.877911 11.756397 10.590670 9.437927 30 C 10.305153 11.424355 11.464036 10.394461 9.156284 31 C 8.941877 10.082107 10.177191 9.156391 7.889055 32 H 8.037865 8.492147 8.202412 7.416468 6.900938 33 H 9.087127 10.060660 10.124581 9.229557 8.163896 34 H 5.159279 6.045113 5.876339 4.760272 3.578627 35 H 6.797744 8.069431 8.394877 7.546077 6.169952 36 H 2.925081 4.245387 5.260858 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330689 9.134852 8.768147 7.507085 6.515312 42 H 11.935337 12.947752 12.800229 11.615192 10.482596 43 H 11.012036 12.183275 12.308779 11.288458 10.018303 44 H 7.008973 8.169726 8.489840 7.733250 6.498572 45 H 5.362469 6.454208 6.740752 6.028590 4.845910 46 H 6.426896 7.412566 7.281953 6.126551 4.895074 47 H 6.781601 7.935096 8.076604 7.110915 5.798664 48 H 7.826550 8.927472 8.917199 7.806491 6.524541 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469488 6.254179 7.026252 7.080648 33 H 3.040256 3.527251 3.895279 3.877550 3.430222 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020735 4.064976 36 H 7.287525 8.327886 9.606346 10.008031 9.165496 37 H 8.326423 9.167699 10.531446 11.147435 10.472953 38 H 10.061837 10.679248 12.065390 12.865171 12.364993 39 H 8.196437 8.277200 9.579715 10.692821 10.636780 40 H 5.934635 6.204065 7.555328 8.545896 8.357360 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031945 45 H 3.457133 4.471222 5.688211 6.113001 5.416576 46 H 3.348272 3.695839 4.802793 5.519160 5.292182 47 H 4.008166 4.731924 5.658274 5.991891 5.437158 48 H 2.668164 3.178420 3.940008 4.283141 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950613 4.913425 0.000000 35 H 2.795593 7.125433 4.725419 3.519429 0.000000 36 H 7.804267 8.852300 8.521401 5.292206 5.201298 37 H 9.091316 8.502464 9.252831 5.688016 6.804482 38 H 11.009250 9.259746 10.901143 7.068915 8.938571 39 H 9.471137 7.452698 9.514689 5.040315 8.089229 40 H 7.146270 6.508825 7.576471 2.788281 5.628599 41 H 3.371775 5.127278 4.112854 3.184807 4.515877 42 H 3.388295 7.785682 4.639513 6.936893 6.027646 43 H 2.134419 7.874714 3.947428 6.557148 4.532979 44 H 2.797410 5.164552 2.698690 3.628768 2.582694 45 H 4.098317 4.601373 3.800510 2.523083 3.094026 46 H 4.289815 7.314887 6.172589 2.630111 3.062831 47 H 4.443118 8.542948 6.760331 3.901386 2.515377 48 H 3.113496 7.776573 5.645930 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959514 2.479668 0.000000 41 H 8.259628 8.869276 10.176446 7.457806 5.543100 42 H 11.070239 12.230531 13.939310 11.678445 9.571274 43 H 9.653208 11.094013 13.090612 11.585125 9.263793 44 H 5.957514 7.007666 8.972117 8.262029 6.071088 45 H 4.828186 5.471325 7.275503 6.600938 4.537703 46 H 5.804941 6.862505 8.439996 6.354698 4.010019 47 H 5.388613 6.970180 8.868769 7.527592 5.132644 48 H 6.710723 8.106134 9.919336 8.072238 5.681527 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524322 6.482466 6.128961 4.755612 4.375894 47 H 4.897005 6.912707 6.021863 4.917777 4.847730 48 H 3.518100 5.185989 4.624882 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116580161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000023 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000088 -0.000003213 -0.000001426 2 9 -0.000001040 -0.000001347 -0.000000306 3 9 0.000001218 0.000003271 0.000001067 4 8 0.000000489 0.000000971 0.000000325 5 7 -0.000002135 0.000000739 0.000001051 6 7 -0.000002369 0.000001687 0.000001415 7 7 -0.000003181 0.000002591 0.000002139 8 7 0.000000650 -0.000001080 -0.000000483 9 7 0.000001259 0.000001211 0.000000157 10 6 -0.000002702 0.000002180 0.000001787 11 6 -0.000002826 0.000001253 0.000001408 12 6 -0.000001398 -0.000000218 0.000000320 13 6 -0.000000097 -0.000000049 0.000000113 14 6 0.000000656 -0.000001095 -0.000000759 15 6 0.000002019 -0.000000935 -0.000001033 16 6 0.000000539 -0.000001706 -0.000000789 17 6 0.000000171 -0.000002981 -0.000001258 18 6 0.000000525 -0.000001611 -0.000001130 19 6 0.000001175 0.000000651 0.000000047 20 6 0.000000525 -0.000001082 -0.000000598 21 6 0.000000092 -0.000001596 -0.000000842 22 6 0.000000151 -0.000000998 -0.000000486 23 6 0.000000935 0.000000108 -0.000000214 24 6 0.000001394 0.000000711 -0.000000358 25 6 0.000001219 0.000000066 -0.000000355 26 6 0.000000083 0.000000489 0.000000157 27 6 0.000000610 0.000001660 0.000000575 28 6 0.000000720 0.000002123 0.000000657 29 6 0.000000185 0.000001423 0.000000581 30 6 -0.000000365 0.000000209 0.000000214 31 6 -0.000000437 -0.000000220 -0.000000046 32 1 -0.000003047 0.000003184 0.000002343 33 1 -0.000002754 0.000000987 0.000001261 34 1 0.000000509 0.000000631 0.000000041 35 1 0.000000160 -0.000001903 -0.000000869 36 1 -0.000000047 -0.000003676 -0.000001587 37 1 -0.000000385 -0.000002553 -0.000000995 38 1 -0.000000088 -0.000001517 -0.000000607 39 1 0.000001946 0.000001590 0.000000130 40 1 0.000001618 0.000000546 -0.000000209 41 1 0.000000994 0.000002269 0.000000701 42 1 0.000000283 0.000001777 0.000000696 43 1 -0.000000774 -0.000000389 0.000000073 44 1 -0.000002012 -0.000001004 0.000000208 45 1 -0.000001664 -0.000000655 0.000000208 46 1 0.000002527 -0.000000169 -0.000000834 47 1 0.000002554 -0.000001721 -0.000001537 48 1 0.000002201 -0.000000607 -0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001380 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 0.000000071 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= -3.68D-11 DEPred=-1.64D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.16422611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 -0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07976 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 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0.00000 2.12353 A78 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22660 -0.00000 0.00000 0.00000 0.00000 1.22661 D6 -0.89398 0.00000 0.00000 0.00001 0.00001 -0.89398 D7 -2.99175 -0.00000 0.00000 0.00001 0.00001 -2.99175 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00001 -0.00001 3.08404 D10 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D11 -3.14133 0.00000 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0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.728151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.944599 6.662036 2 9 0 -2.015808 10.801277 2.890770 3 9 0 2.345748 9.537583 -0.061189 4 8 0 1.107311 8.410633 4.436698 5 7 0 1.135639 11.166842 5.059080 6 7 0 2.179999 10.896481 5.867478 7 7 0 2.709446 12.546107 4.417498 8 7 0 -0.482220 7.355783 6.490051 9 7 0 3.711454 4.228852 12.043207 10 6 0 3.096584 11.747745 5.447581 11 6 0 1.470231 12.146296 4.199454 12 6 0 -0.086481 10.391515 5.136536 13 6 0 -0.045268 9.172131 4.180292 14 6 0 -1.329632 8.305963 4.364287 15 6 0 -1.301514 7.077257 3.445356 16 6 0 -1.462139 7.859043 5.796976 17 6 0 -2.194851 7.254602 8.033993 18 6 0 -0.875713 7.013207 7.768935 19 6 0 2.937652 4.701842 11.323417 20 6 0 0.107757 6.425899 8.697052 21 6 0 -0.142590 6.375398 10.074518 22 6 0 0.779810 5.808030 10.939368 23 6 0 1.975773 5.288806 10.429597 24 6 0 2.242248 5.341731 9.057266 25 6 0 1.310303 5.908178 8.200316 26 6 0 0.058549 9.665426 2.742076 27 6 0 1.172724 9.356791 1.962739 28 6 0 1.261836 9.847925 0.669270 29 6 0 0.281023 10.645963 0.102858 30 6 0 -0.835390 10.960055 0.871438 31 6 0 -0.924254 10.467949 2.162704 32 1 0 4.075234 11.798991 5.903076 33 1 0 0.787063 12.529993 3.453970 34 1 0 0.981005 7.981517 5.302112 35 1 0 -2.195642 8.925344 4.117003 36 1 0 -2.751474 7.049403 8.936279 37 1 0 -1.056432 6.797218 10.478927 38 1 0 0.584982 5.772023 12.005134 39 1 0 3.171325 4.938382 8.670637 40 1 0 1.505920 5.946868 7.135011 41 1 0 1.964465 8.741311 2.369792 42 1 0 0.393647 11.009111 -0.911515 43 1 0 -1.635852 11.580348 0.485820 44 1 0 -0.933757 11.037840 4.901435 45 1 0 -0.172735 10.050776 6.169873 46 1 0 -0.412624 6.478402 3.654124 47 1 0 -2.188518 6.461716 3.609457 48 1 0 -1.281074 7.383856 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824983 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662373 4.225985 4.799451 0.000000 5 N 5.454552 3.842762 5.507813 2.825748 0.000000 6 N 5.983026 5.145353 6.084667 3.062227 1.348069 7 N 7.641324 5.263398 5.407600 4.435015 2.188806 8 N 2.555612 5.213267 7.461662 2.802780 4.380561 9 N 9.344181 12.639835 13.287746 9.062441 10.175881 10 C 7.256640 5.793931 5.982902 4.014401 2.081751 11 C 6.585831 3.959066 5.071981 3.760742 1.345452 12 C 4.073033 2.988926 5.801835 2.416362 1.449382 13 C 4.022406 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978034 5.883039 2.440264 3.839912 15 C 3.722936 3.832246 5.625974 2.926275 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270184 17 C 1.717148 6.250096 9.558295 5.018088 5.936993 18 C 2.539682 6.280588 8.835220 4.121769 5.351778 19 C 8.189204 11.526032 12.383214 8.033192 9.180708 20 C 3.984724 7.574060 9.560229 4.805091 6.063656 21 C 4.697107 8.643124 10.905219 6.122863 7.053114 22 C 6.072069 9.875623 11.720665 7.011813 7.963747 23 C 6.755769 10.156474 11.324556 6.812846 8.006221 24 C 6.293481 9.271643 10.038033 5.661792 7.151363 25 C 4.977495 7.949636 9.082796 4.524192 6.127921 26 C 5.240020 2.369647 3.620210 2.355026 2.963592 27 C 6.417389 3.621397 2.346265 2.649522 3.586779 28 C 7.575365 4.072701 1.343409 4.035244 4.585400 29 C 7.800298 3.615523 2.349150 4.945869 5.056265 30 C 6.866676 2.344419 3.607334 4.794238 4.632932 31 C 5.546914 1.353765 4.062536 3.678431 3.622237 32 H 8.060446 6.868058 6.608899 4.737067 3.123005 33 H 6.736572 3.340919 4.872409 4.247051 2.134494 34 H 4.172155 4.769330 5.748814 0.974185 3.198323 35 H 2.833386 2.248358 6.201318 3.358069 4.124227 36 H 2.453232 7.153037 10.636125 6.081891 6.862625 37 H 4.418212 8.633251 11.409578 6.617660 7.298872 38 H 6.771839 10.729825 12.762284 8.032205 8.812205 39 H 7.120620 9.730712 9.903485 5.851745 7.482050 40 H 4.918024 7.347207 8.086027 3.675584 5.629807 41 H 6.583252 4.511924 2.586329 2.261893 3.715160 42 H 8.832768 4.506222 2.588271 5.988721 6.018590 43 H 7.288755 2.556384 4.508353 5.760336 5.363474 44 H 4.097093 2.295555 6.134620 3.359190 2.079397 45 H 3.530504 3.835712 6.740345 2.707856 2.047267 46 H 4.207410 4.673346 5.547139 2.579949 5.133467 47 H 3.480976 4.402060 6.595011 3.917281 5.940508 48 H 4.618748 3.530191 4.882201 3.304292 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473427 6.435967 0.000000 9 N 9.216413 11.328380 7.629032 0.000000 10 C 1.319505 1.359532 5.760548 10.020684 0.000000 11 C 2.201843 1.320244 5.657554 11.368090 2.088465 12 C 2.434378 3.602290 3.347279 10.005240 3.473904 13 C 3.282041 4.362159 2.970696 10.018703 4.255707 14 C 4.613879 5.856262 2.477867 10.049935 5.710585 15 C 5.707371 6.851364 3.165279 10.352116 6.720538 16 C 4.743012 6.424457 1.301486 8.885930 6.002169 17 C 6.090680 8.070390 2.308051 7.753283 7.407911 18 C 5.294594 7.395842 1.381209 6.860331 6.601793 19 C 8.289443 10.453530 6.488478 1.157837 9.175809 20 C 5.682146 7.908244 2.466498 5.386130 6.914781 21 C 6.598015 8.843848 3.731609 4.830844 7.795057 22 C 7.319627 9.573921 4.876954 3.508105 8.414713 23 C 7.231919 9.452620 5.082730 2.596118 8.233748 24 C 6.405768 8.581885 4.250849 3.508976 7.402482 25 C 5.575094 7.767201 2.869443 4.832543 6.698425 26 C 3.972932 4.258242 4.435561 11.375900 4.570062 27 C 4.316507 4.308027 5.219140 11.591236 4.643492 28 C 5.381808 4.839935 6.567647 12.920567 5.459658 29 C 6.074513 5.303198 7.225238 13.982815 6.140632 30 C 5.835840 5.258895 6.684633 13.812723 6.084567 31 C 4.852358 4.754642 5.348542 12.571415 5.347469 32 H 2.099454 2.151859 6.391950 9.754003 1.080675 33 H 3.230116 2.150396 6.131991 12.297805 3.149647 34 H 3.202225 4.960397 1.985892 8.184144 4.322189 35 H 5.108402 6.104106 3.321249 10.944201 6.143617 36 H 6.966848 8.969659 3.350734 7.705709 8.273162 37 H 6.967345 9.163650 4.068518 5.637040 8.189610 38 H 8.153218 10.391043 5.836381 3.486783 9.220570 39 H 6.658782 8.728116 4.893584 3.488467 7.533997 40 H 5.153609 7.237631 2.520658 5.648570 6.247224 41 H 4.114003 4.384583 4.988235 10.816155 4.448946 42 H 7.011311 6.010297 8.300429 14.993485 6.949068 43 H 6.632543 5.939057 7.431595 14.704127 6.858792 44 H 3.263234 3.972656 4.035484 10.906201 4.128666 45 H 2.518336 4.195767 2.731535 9.136618 3.753645 46 H 5.580327 6.866375 2.969364 9.614843 6.580046 47 H 6.621914 7.852567 3.465348 10.532022 7.697604 48 H 6.029978 6.830435 4.170212 11.310416 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338078 1.550160 0.000000 14 C 4.755478 2.547807 1.560030 0.000000 15 C 5.826354 3.914167 2.550840 1.534582 0.000000 16 C 5.434281 2.956692 2.519006 1.506616 2.483366 17 C 7.215621 4.762426 4.811303 3.914167 4.678150 18 C 6.677818 4.354924 4.269537 3.669998 4.344967 19 C 10.407885 8.932818 8.938990 8.923502 9.256185 20 C 7.403221 5.333021 5.288321 4.936961 5.476370 21 C 8.391713 6.365218 6.524806 6.143524 6.766203 22 C 9.277755 7.445243 7.594935 7.343099 7.880550 23 C 9.278762 7.635903 7.630114 7.537700 7.919520 24 C 8.396217 6.804073 6.609809 6.600685 6.860309 25 C 7.412597 5.606965 5.352715 5.237723 5.549593 26 C 3.204921 2.506328 1.524002 2.531157 3.007157 27 C 3.587860 3.567805 2.536758 3.624011 3.676450 28 C 4.217598 4.697863 3.806900 4.769330 4.685511 29 C 4.521871 5.053486 4.347886 5.121483 5.139297 30 C 4.218857 4.367513 3.843108 4.414575 4.681714 31 C 3.563532 3.090531 2.553903 3.112151 3.644765 32 H 3.131930 4.459646 5.181401 6.616774 7.566015 33 H 1.081521 2.857831 3.534905 4.811602 5.839055 34 H 4.335965 2.641028 1.931134 2.514721 3.078168 35 H 4.880569 2.763632 2.165414 1.093049 2.160093 36 H 8.138712 5.719261 5.869322 4.950120 5.679208 37 H 8.627192 6.511598 6.807016 6.303948 7.043409 38 H 10.116505 8.304709 8.554888 8.274608 8.861845 39 H 8.650967 7.269101 6.959476 7.081233 7.203099 40 H 6.859423 5.126844 4.640999 4.613306 4.772109 41 H 3.896903 3.818956 2.739077 3.875386 3.820017 42 H 5.345487 6.098432 5.430804 6.173393 6.108631 43 H 4.874333 5.044109 4.688132 5.085064 5.398931 44 H 2.738725 1.091277 2.188682 2.812188 4.235757 45 H 3.312566 1.091479 2.178692 2.764584 4.187953 46 H 5.997296 4.197185 2.769112 2.164535 1.091942 47 H 6.785941 4.711035 3.502245 2.169954 1.092060 48 H 5.787812 4.239955 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595681 2.535429 1.474295 4.228294 0.000000 21 C 4.715907 3.024652 2.501996 3.721348 1.400941 22 C 5.973038 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195900 4.264229 1.438281 2.790013 24 C 5.539750 4.939030 3.765011 2.455297 2.420997 25 C 4.155520 3.758540 2.487135 3.722535 1.400321 26 C 3.861078 6.236526 5.759897 10.323072 6.779284 27 C 4.887445 7.253956 6.587897 10.602161 7.421271 28 C 6.137512 8.538919 7.937882 11.949952 8.802695 29 C 6.574839 8.974083 8.561757 12.972709 9.575966 30 C 5.854059 8.178062 7.946993 12.753232 9.093313 31 C 4.505956 6.812639 6.585394 11.492648 7.752478 32 H 6.796833 8.031578 7.134215 9.002429 7.239979 33 H 5.689144 7.595931 7.198518 11.306333 8.075354 34 H 2.495764 4.251780 3.235774 7.130277 3.835118 35 H 2.120692 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601184 2.936187 37 H 4.817960 2.735489 2.724586 4.588733 2.160623 38 H 6.862039 5.069070 4.649683 2.673029 3.405686 39 H 6.185238 5.879288 4.636429 2.673536 3.405709 40 H 3.775728 4.026667 2.685352 4.598118 2.150419 41 H 4.926012 7.182853 6.340638 9.870754 6.988756 42 H 7.640073 10.040855 9.639954 13.998113 10.649513 43 H 6.487423 8.717767 8.630199 13.626602 9.850525 44 H 3.344538 5.071111 4.942023 9.817053 6.063123 45 H 2.570080 3.922051 3.503998 8.052616 4.427759 46 H 2.756712 4.791875 4.175181 8.555616 5.069978 47 H 2.695438 4.495022 4.396459 9.427616 5.581916 48 H 3.437629 5.711875 5.399778 10.230778 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039244 9.088196 9.051438 7.958926 6.743603 27 C 8.741837 9.660639 9.427676 8.221733 7.128760 28 C 10.123712 11.046629 10.796261 9.572119 8.499447 29 C 10.855928 11.877892 11.756396 10.590689 9.437947 30 C 10.305131 11.424336 11.464035 10.394479 9.156304 31 C 8.941855 10.082089 10.177190 9.156409 7.889076 32 H 8.037807 8.492095 8.202417 7.416533 6.901003 33 H 9.087076 10.060618 10.124584 9.229604 8.163946 34 H 5.159258 6.045096 5.876339 4.760292 3.578653 35 H 6.797737 8.069425 8.394876 7.546082 6.169958 36 H 2.925090 4.245391 5.260852 5.279020 4.282764 37 H 1.084706 2.135951 3.387035 3.875675 3.403512 38 H 2.149581 1.084026 2.156413 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150607 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330667 9.134833 8.768145 7.507104 6.515334 42 H 11.935316 12.947733 12.800228 11.615210 10.482616 43 H 11.012014 12.183256 12.308778 11.288475 10.018322 44 H 7.008930 8.169691 8.489837 7.733278 6.498604 45 H 5.362422 6.454171 6.740749 6.028622 4.845949 46 H 6.426895 7.412562 7.281937 6.126525 4.895048 47 H 6.781614 7.935104 8.076592 7.110884 5.798632 48 H 7.826549 8.927468 8.917188 7.806472 6.524524 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538753 5.469475 6.254165 7.026239 7.080637 33 H 3.040275 3.527282 3.895312 3.877577 3.430239 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020733 4.064975 36 H 7.287520 8.327882 9.606343 10.008027 9.165492 37 H 8.326383 9.167661 10.531407 11.147395 10.472913 38 H 10.061807 10.679218 12.065360 12.865141 12.364963 39 H 8.196472 8.277236 9.579751 10.692855 10.636814 40 H 5.934681 6.204111 7.555371 8.545937 8.357399 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987370 4.914036 4.965441 4.031948 45 H 3.457134 4.471224 5.688213 6.113003 5.416578 46 H 3.348276 3.695840 4.802796 5.519166 5.292191 47 H 4.008168 4.731922 5.658273 5.991894 5.437164 48 H 2.668167 3.178416 3.940007 4.283146 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384116 0.000000 33 H 2.974559 4.164679 0.000000 34 H 4.434889 4.950609 4.913439 0.000000 35 H 2.795593 7.125432 4.725425 3.519428 0.000000 36 H 7.804262 8.852280 8.521375 5.292202 5.201300 37 H 9.091276 8.502361 9.252740 5.687981 6.804468 38 H 11.009221 9.259661 10.901073 7.068890 8.938563 39 H 9.471170 7.452812 9.514772 5.040350 8.089238 40 H 7.146311 6.508946 7.576566 2.788342 5.628610 41 H 3.371774 5.127265 4.112886 3.184804 4.515872 42 H 3.388295 7.785669 4.639539 6.936892 6.027644 43 H 2.134418 7.874704 3.947437 6.557148 4.532979 44 H 2.797412 5.164554 2.698684 3.628769 2.582698 45 H 4.098319 4.601377 3.800507 2.523085 3.094030 46 H 4.289823 7.314870 6.172606 2.630098 3.062831 47 H 4.443125 8.542938 6.760344 3.901378 2.515376 48 H 3.113507 7.776559 5.645951 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305760 0.000000 38 H 4.709725 2.464665 0.000000 39 H 6.293372 4.959749 4.301511 0.000000 40 H 4.752427 4.297734 4.959515 2.479670 0.000000 41 H 8.259624 8.869238 10.176416 7.457843 5.543147 42 H 11.070236 12.230492 13.939279 11.678479 9.571313 43 H 9.653203 11.093973 13.090581 11.585158 9.263831 44 H 5.957490 7.007591 8.972064 8.262080 6.071152 45 H 4.828161 5.471244 7.275447 6.600995 4.537779 46 H 5.804948 6.862511 8.439997 6.354664 4.009977 47 H 5.388630 6.970208 8.868786 7.527549 5.132590 48 H 6.710733 8.106138 9.919336 8.072214 5.681501 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481401 5.962652 4.503877 0.000000 45 H 4.552245 7.168350 6.065373 1.778309 0.000000 46 H 3.524318 6.482473 6.128971 4.755611 4.375888 47 H 4.896998 6.912710 6.021872 4.917779 4.847728 48 H 3.518091 5.185994 4.624895 4.443377 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118130067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000030 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3082 758. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000207 -0.000003251 -0.000001465 2 9 -0.000000928 -0.000001476 -0.000000273 3 9 0.000001315 0.000003265 0.000001001 4 8 0.000000554 0.000000938 0.000000136 5 7 -0.000002091 0.000001018 0.000001077 6 7 -0.000002048 0.000001035 0.000000963 7 7 -0.000002965 0.000001927 0.000001650 8 7 0.000000433 -0.000000883 -0.000000759 9 7 0.000001162 0.000001244 0.000000098 10 6 -0.000003245 0.000003054 0.000002484 11 6 -0.000002654 0.000001500 0.000001520 12 6 -0.000001820 -0.000000393 0.000000410 13 6 -0.000000039 0.000000218 -0.000000238 14 6 0.000000507 -0.000001350 -0.000000654 15 6 0.000002170 -0.000000813 -0.000001008 16 6 0.000000473 -0.000001651 -0.000001075 17 6 0.000000101 -0.000002881 -0.000001404 18 6 0.000000385 -0.000001849 -0.000000478 19 6 0.000001204 0.000000659 0.000000055 20 6 0.000000758 -0.000001098 -0.000000741 21 6 0.000000161 -0.000001762 -0.000000775 22 6 0.000000417 -0.000001155 -0.000000657 23 6 0.000000831 0.000000164 -0.000000395 24 6 0.000001480 0.000000659 0.000000225 25 6 0.000001084 0.000000274 -0.000000253 26 6 -0.000000045 0.000000484 0.000000311 27 6 0.000000652 0.000001733 0.000000471 28 6 0.000000583 0.000002103 0.000000915 29 6 0.000000278 0.000001357 0.000000472 30 6 -0.000000376 0.000000212 0.000000191 31 6 -0.000000485 -0.000000193 0.000000276 32 1 -0.000003091 0.000003191 0.000002290 33 1 -0.000002775 0.000000870 0.000001252 34 1 0.000000579 0.000000565 0.000000262 35 1 0.000000165 -0.000001783 -0.000000881 36 1 -0.000000054 -0.000003637 -0.000001638 37 1 -0.000000453 -0.000002632 -0.000001009 38 1 -0.000000099 -0.000001584 -0.000000684 39 1 0.000001883 0.000001674 0.000000142 40 1 0.000001642 0.000000593 -0.000000291 41 1 0.000001023 0.000002288 0.000000657 42 1 0.000000253 0.000001782 0.000000698 43 1 -0.000000757 -0.000000393 0.000000034 44 1 -0.000001997 -0.000000895 0.000000136 45 1 -0.000001517 -0.000000622 0.000000249 46 1 0.000002463 -0.000000181 -0.000000861 47 1 0.000002493 -0.000001742 -0.000001534 48 1 0.000002185 -0.000000582 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000094 Search for a local minimum. Step number 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= 6.00D-11 DEPred=-3.73D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.52359891D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495708D-03 Quartic linear search produced a step of -0.83614. Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 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 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.205465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944592 6.662037 2 9 0 -2.015805 10.801283 2.890776 3 9 0 2.345740 9.537576 -0.061194 4 8 0 1.107304 8.410619 4.436691 5 7 0 1.135654 11.166828 5.059074 6 7 0 2.180010 10.896468 5.867479 7 7 0 2.709471 12.546082 4.417489 8 7 0 -0.482224 7.355788 6.490054 9 7 0 3.711464 4.228878 12.043213 10 6 0 3.096599 11.747728 5.447582 11 6 0 1.470255 12.146275 4.199443 12 6 0 -0.086471 10.391510 5.136535 13 6 0 -0.045270 9.172127 4.180290 14 6 0 -1.329640 8.305968 4.364290 15 6 0 -1.301539 7.077266 3.445354 16 6 0 -1.462144 7.859045 5.796978 17 6 0 -2.194856 7.254596 8.033993 18 6 0 -0.875716 7.013207 7.768936 19 6 0 2.937661 4.701863 11.323421 20 6 0 0.107756 6.425903 8.697054 21 6 0 -0.142616 6.375348 10.074513 22 6 0 0.779787 5.807986 10.939364 23 6 0 1.975778 5.288821 10.429601 24 6 0 2.242278 5.341798 9.057277 25 6 0 1.310330 5.908240 8.200326 26 6 0 0.058545 9.665422 2.742075 27 6 0 1.172718 9.356784 1.962736 28 6 0 1.261831 9.847921 0.669268 29 6 0 0.281020 10.645964 0.102859 30 6 0 -0.835390 10.960060 0.871442 31 6 0 -0.924254 10.467951 2.162707 32 1 0 4.075247 11.798973 5.903080 33 1 0 0.787092 12.529968 3.453952 34 1 0 0.980999 7.981508 5.302109 35 1 0 -2.195646 8.925359 4.117013 36 1 0 -2.751481 7.049397 8.936278 37 1 0 -1.056482 6.797120 10.478918 38 1 0 0.584938 5.771938 12.005125 39 1 0 3.171376 4.938493 8.670653 40 1 0 1.505968 5.946969 7.135027 41 1 0 1.964458 8.741300 2.369786 42 1 0 0.393644 11.009115 -0.911513 43 1 0 -1.635849 11.580358 0.485827 44 1 0 -0.933743 11.037842 4.901437 45 1 0 -0.172722 10.050772 6.169872 46 1 0 -0.412654 6.478402 3.654114 47 1 0 -2.188548 6.461732 3.609458 48 1 0 -1.281104 7.383868 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824988 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454567 3.842764 5.507805 2.825748 0.000000 6 N 5.983038 5.145355 6.084670 3.062237 1.348069 7 N 7.641339 5.263403 5.407588 4.435015 2.188806 8 N 2.555611 5.213263 7.461664 2.802778 4.380555 9 N 9.344183 12.639827 13.287744 9.062438 10.175861 10 C 7.256653 5.793936 5.982906 4.014411 2.081751 11 C 6.585847 3.959069 5.071963 3.760738 1.345452 12 C 4.073047 2.988926 5.801831 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978030 5.883042 2.440264 3.839912 15 C 3.722926 3.832237 5.625980 2.926278 5.026781 16 C 1.734530 4.172447 7.185793 2.959168 4.270185 17 C 1.717148 6.250098 9.558298 5.018090 5.937003 18 C 2.539683 6.280587 8.835223 4.121770 5.351779 19 C 8.189206 11.526025 12.383213 8.033189 9.180689 20 C 3.984725 7.574057 9.560230 4.805090 6.063649 21 C 4.697106 8.643137 10.905236 6.122881 7.053148 22 C 6.072068 9.875633 11.720679 7.011827 7.963770 23 C 6.755771 10.156469 11.324556 6.812843 8.006206 24 C 6.293485 9.271622 10.038016 5.661770 7.151308 25 C 4.977499 7.949614 9.082779 4.524165 6.127864 26 C 5.240024 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649521 3.586773 28 C 7.575368 4.072701 1.343409 4.035244 4.585394 29 C 7.800302 3.615524 2.349150 4.945868 5.056260 30 C 6.866680 2.344419 3.607334 4.794237 4.632930 31 C 5.546919 1.353764 4.062536 3.678430 3.622236 32 H 8.060458 6.868063 6.608909 4.737081 3.123005 33 H 6.736588 3.340921 4.872376 4.247040 2.134494 34 H 4.172157 4.769328 5.748815 0.974185 3.198319 35 H 2.833385 2.248354 6.201324 3.358069 4.124224 36 H 2.453231 7.153039 10.636127 6.081893 6.862636 37 H 4.418209 8.633280 11.409609 6.617693 7.298940 38 H 6.771837 10.729843 12.762307 8.032228 8.812249 39 H 7.120624 9.730680 9.903453 5.851708 7.481966 40 H 4.918030 7.347170 8.085992 3.675529 5.629710 41 H 6.583255 4.511924 2.586328 2.261893 3.715154 42 H 8.832772 4.506222 2.588272 5.988721 6.018585 43 H 7.288760 2.556385 4.508353 5.760335 5.363472 44 H 4.097109 2.295556 6.134616 3.359191 2.079397 45 H 3.530521 3.835713 6.740341 2.707856 2.047267 46 H 4.207401 4.673338 5.547143 2.579954 5.133470 47 H 3.480960 4.402050 6.595019 3.917284 5.940508 48 H 4.618738 3.530179 4.882211 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473422 6.435961 0.000000 9 N 9.216388 11.328351 7.629034 0.000000 10 C 1.319505 1.359532 5.760543 10.020655 0.000000 11 C 2.201843 1.320244 5.657547 11.368066 2.088465 12 C 2.434378 3.602291 3.347274 10.005226 3.473905 13 C 3.282047 4.362160 2.970694 10.018699 4.255713 14 C 4.613882 5.856263 2.477868 10.049938 5.710589 15 C 5.707379 6.851365 3.165289 10.352135 6.720547 16 C 4.743015 6.424459 1.301486 8.885932 6.002172 17 C 6.090687 8.070399 2.308050 7.753286 7.407918 18 C 5.294594 7.395841 1.381209 6.860332 6.601793 19 C 8.289420 10.453504 6.488479 1.157837 9.175782 20 C 5.682138 7.908235 2.466498 5.386131 6.914772 21 C 6.598050 8.843884 3.731614 4.830843 7.795093 22 C 7.319651 9.573947 4.876958 3.508105 8.414738 23 C 7.231900 9.452599 5.082731 2.596118 8.233725 24 C 6.405704 8.581818 4.250847 3.508976 7.402412 25 C 5.575028 7.767136 2.869438 4.832544 6.698357 26 C 3.972938 4.258242 4.435559 11.375895 4.570070 27 C 4.316513 4.308021 5.219141 11.591233 4.643499 28 C 5.381812 4.839927 6.567648 12.920564 5.459663 29 C 6.074516 5.303193 7.225238 13.982811 6.140637 30 C 5.835843 5.258894 6.684632 13.812718 6.084572 31 C 4.852362 4.754643 5.348541 12.571409 5.347475 32 H 2.099454 2.151859 6.391946 9.753969 1.080675 33 H 3.230116 2.150396 6.131983 12.297782 3.149647 34 H 3.202227 4.960393 1.985891 8.184141 4.322191 35 H 5.108401 6.104104 3.321248 10.944200 6.143617 36 H 6.966856 8.969670 3.350733 7.705714 8.273171 37 H 6.967418 9.163727 4.068528 5.637038 8.189686 38 H 8.153267 10.391096 5.836387 3.486782 9.220622 39 H 6.658683 8.728010 4.893579 3.488468 7.533887 40 H 5.153499 7.237521 2.520648 5.648570 6.247110 41 H 4.114009 4.384575 4.988237 10.816154 4.448953 42 H 7.011314 6.010290 8.300430 14.993481 6.949072 43 H 6.632546 5.939057 7.431594 14.704122 6.858797 44 H 3.263231 3.972656 4.035479 10.906186 4.128664 45 H 2.518331 4.195766 2.731528 9.136602 3.753641 46 H 5.580340 6.866378 2.969378 9.614868 6.580059 47 H 6.621921 7.852567 3.465359 10.532046 7.697612 48 H 6.029987 6.830435 4.170221 11.310435 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956694 2.519006 1.506616 2.483366 17 C 7.215632 4.762434 4.811306 3.914166 4.678148 18 C 6.677818 4.354926 4.269538 3.669999 4.344973 19 C 10.407863 8.932806 8.938986 8.923505 9.256203 20 C 7.403214 5.333016 5.288319 4.936962 5.476380 21 C 8.391747 6.365245 6.524823 6.143531 6.766206 22 C 9.277779 7.445261 7.594948 7.343105 7.880557 23 C 9.278744 7.635892 7.630110 7.537703 7.919536 24 C 8.396158 6.804034 6.609788 6.600684 6.860333 25 C 7.412538 5.606922 5.352691 5.237720 5.549616 26 C 3.204915 2.506327 1.524001 2.531157 3.007155 27 C 3.587847 3.567803 2.536758 3.624014 3.676454 28 C 4.217583 4.697859 3.806900 4.769332 4.685515 29 C 4.521859 5.053483 4.347885 5.121484 5.139297 30 C 4.218851 4.367511 3.843107 4.414575 4.681710 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181409 6.616780 7.566028 33 H 1.081521 2.857832 3.534896 4.811595 5.839043 34 H 4.335957 2.641025 1.931134 2.514723 3.078177 35 H 4.880566 2.763628 2.165413 1.093049 2.160093 36 H 8.138724 5.719269 5.869325 4.950119 5.679204 37 H 8.627264 6.511653 6.807050 6.303960 7.043405 38 H 10.116552 8.304743 8.554910 8.274616 8.861848 39 H 8.650876 7.269040 6.959441 7.081228 7.203129 40 H 6.859323 5.126770 4.640953 4.613299 4.772143 41 H 3.896888 3.818953 2.739077 3.875389 3.820025 42 H 5.345474 6.098429 5.430804 6.173395 6.108631 43 H 4.874330 5.044107 4.688132 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997293 4.197187 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759898 10.323068 6.779283 27 C 4.887446 7.253958 6.587898 10.602158 7.421271 28 C 6.137513 8.538922 7.937884 11.949950 8.802695 29 C 6.574840 8.974086 8.561758 12.972706 9.575966 30 C 5.854060 8.178065 7.946994 12.753228 9.093312 31 C 4.505956 6.812641 6.585395 11.492643 7.752477 32 H 6.796837 8.031585 7.134215 9.002398 7.239970 33 H 5.689143 7.595942 7.198519 11.306313 8.075347 34 H 2.495764 4.251782 3.235775 7.130274 3.835117 35 H 2.120691 4.258424 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673537 3.405709 40 H 3.775724 4.026677 2.685354 4.598118 2.150419 41 H 4.926014 7.182856 6.340640 9.870753 6.988757 42 H 7.640074 10.040857 9.639956 13.998109 10.649513 43 H 6.487424 8.717770 8.630200 13.626597 9.850524 44 H 3.344540 5.071120 4.942024 9.817040 6.063119 45 H 2.570083 3.922062 3.503999 8.052601 4.427753 46 H 2.756714 4.791875 4.175190 8.555640 5.069993 47 H 2.695439 4.495017 4.396466 9.427639 5.581929 48 H 3.437630 5.711872 5.399783 10.230796 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039260 9.088209 9.051434 7.958906 6.743581 27 C 8.741854 9.660653 9.427674 8.221714 7.128740 28 C 10.123728 11.046642 10.796259 9.572100 8.499428 29 C 10.855944 11.877905 11.756393 10.590671 9.437928 30 C 10.305147 11.424348 11.464032 10.394460 9.156285 31 C 8.941870 10.082100 10.177186 9.156389 7.889054 32 H 8.037844 8.492122 8.202392 7.416457 6.900931 33 H 9.087108 10.060640 10.124567 9.229550 8.163892 34 H 5.159274 6.045108 5.876336 4.760271 3.578626 35 H 6.797742 8.069428 8.394876 7.546077 6.169952 36 H 2.925081 4.245386 5.260857 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134848 8.768144 7.507085 6.515314 42 H 11.935332 12.947746 12.800225 11.615192 10.482598 43 H 11.012029 12.183268 12.308775 11.288457 10.018303 44 H 7.008955 8.169708 8.489826 7.733241 6.498565 45 H 5.362451 6.454189 6.740736 6.028579 4.845901 46 H 6.426902 7.412573 7.281959 6.126557 4.895079 47 H 6.781610 7.935106 8.076613 7.110921 5.798669 48 H 7.826554 8.927477 8.917204 7.806495 6.524545 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469487 6.254176 7.026248 7.080645 33 H 3.040259 3.527255 3.895282 3.877551 3.430222 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064977 36 H 7.287523 8.327885 9.606345 10.008029 9.165494 37 H 8.326415 9.167692 10.531439 11.147426 10.472944 38 H 10.061828 10.679241 12.065383 12.865163 12.364984 39 H 8.196438 8.277203 9.579718 10.692823 10.636782 40 H 5.934639 6.204070 7.555333 8.545901 8.357364 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031946 45 H 3.457133 4.471222 5.688210 6.113001 5.416576 46 H 3.348274 3.695842 4.802797 5.519164 5.292186 47 H 4.008168 4.731927 5.658278 5.991895 5.437161 48 H 2.668166 3.178422 3.940012 4.283146 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950614 4.913427 0.000000 35 H 2.795593 7.125433 4.725419 3.519429 0.000000 36 H 7.804264 8.852287 8.521388 5.292204 5.201297 37 H 9.091307 8.502440 9.252808 5.688011 6.804478 38 H 11.009241 9.259717 10.901118 7.068910 8.938568 39 H 9.471138 7.452692 9.514687 5.040316 8.089230 40 H 7.146273 6.508828 7.576474 2.788284 5.628601 41 H 3.371775 5.127277 4.112860 3.184806 4.515877 42 H 3.388295 7.785677 4.639514 6.936893 6.027648 43 H 2.134419 7.874710 3.947426 6.557148 4.532980 44 H 2.797411 5.164552 2.698690 3.628767 2.582694 45 H 4.098318 4.601373 3.800510 2.523081 3.094027 46 H 4.289818 7.314888 6.172594 2.630111 3.062831 47 H 4.443121 8.542949 6.760333 3.901386 2.515376 48 H 3.113500 7.776574 5.645935 3.730011 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869270 10.176440 7.457809 5.543105 42 H 11.070238 12.230523 13.939302 11.678448 9.571279 43 H 9.653205 11.094003 13.090602 11.585127 9.263797 44 H 5.957500 7.007645 8.972096 8.262024 6.071087 45 H 4.828173 5.471304 7.275482 6.600931 4.537700 46 H 5.804947 6.862510 8.440004 6.354703 4.010023 47 H 5.388623 6.970189 8.868780 7.527598 5.132646 48 H 6.710729 8.106138 9.919341 8.072242 5.681530 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503875 0.000000 45 H 4.552242 7.168347 6.065372 1.778310 0.000000 46 H 3.524325 6.482471 6.128965 4.755612 4.375892 47 H 4.897007 6.912712 6.021867 4.917777 4.847729 48 H 3.518102 5.185995 4.624887 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9121293055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000016 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3129 1476. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000249 -0.000003148 -0.000001410 2 9 -0.000001037 -0.000001386 -0.000000284 3 9 0.000001229 0.000003272 0.000001069 4 8 0.000000538 0.000001022 0.000000251 5 7 -0.000002400 0.000000903 0.000000922 6 7 -0.000002067 0.000001423 0.000001555 7 7 -0.000003329 0.000002316 0.000002110 8 7 0.000000662 -0.000000953 -0.000000757 9 7 0.000001270 0.000001143 0.000000181 10 6 -0.000002782 0.000002519 0.000001769 11 6 -0.000002527 0.000001432 0.000001324 12 6 -0.000001545 -0.000000359 0.000000311 13 6 -0.000000108 -0.000000081 0.000000084 14 6 0.000000638 -0.000001180 -0.000000629 15 6 0.000002066 -0.000000896 -0.000001015 16 6 0.000000271 -0.000001604 -0.000000997 17 6 0.000000050 -0.000003000 -0.000001390 18 6 0.000000366 -0.000001701 -0.000000620 19 6 0.000000867 0.000000895 -0.000000252 20 6 0.000000593 -0.000001082 -0.000000693 21 6 0.000000220 -0.000001565 -0.000000661 22 6 0.000000420 -0.000001156 -0.000000636 23 6 0.000000993 0.000000049 -0.000000160 24 6 0.000001376 0.000000705 0.000000041 25 6 0.000001295 -0.000000061 -0.000000304 26 6 0.000000089 0.000000533 0.000000224 27 6 0.000000621 0.000001671 0.000000553 28 6 0.000000685 0.000002125 0.000000674 29 6 0.000000223 0.000001392 0.000000565 30 6 -0.000000390 0.000000204 0.000000190 31 6 -0.000000441 -0.000000204 0.000000006 32 1 -0.000003095 0.000003162 0.000002354 33 1 -0.000002738 0.000000926 0.000001314 34 1 0.000000525 0.000000597 0.000000118 35 1 0.000000163 -0.000001919 -0.000000897 36 1 -0.000000058 -0.000003693 -0.000001604 37 1 -0.000000421 -0.000002555 -0.000000996 38 1 -0.000000113 -0.000001520 -0.000000693 39 1 0.000001876 0.000001626 0.000000122 40 1 0.000001626 0.000000572 -0.000000285 41 1 0.000000998 0.000002287 0.000000692 42 1 0.000000274 0.000001772 0.000000695 43 1 -0.000000781 -0.000000402 0.000000064 44 1 -0.000001995 -0.000000968 0.000000171 45 1 -0.000001632 -0.000000613 0.000000236 46 1 0.000002513 -0.000000172 -0.000000843 47 1 0.000002557 -0.000001723 -0.000001541 48 1 0.000002204 -0.000000604 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001380 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 0.000000063 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= -5.55D-11 DEPred=-3.21D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.96419867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495695D-03 Quartic linear search produced a step of -0.15325. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 -0.00000 0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86972 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0.00411 D101 -3.11038 -0.00000 -0.00000 0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02563 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13632 -0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000021 0.000004 NO Predicted change in Energy=-1.700485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963114 7.944628 6.662050 2 9 0 -2.015809 10.801270 2.890767 3 9 0 2.345751 9.537578 -0.061188 4 8 0 1.107310 8.410632 4.436700 5 7 0 1.135643 11.166846 5.059068 6 7 0 2.180000 10.896498 5.867474 7 7 0 2.709449 12.546108 4.417476 8 7 0 -0.482221 7.355785 6.490057 9 7 0 3.711449 4.228826 12.043201 10 6 0 3.096583 11.747763 5.447573 11 6 0 1.470237 12.146290 4.199430 12 6 0 -0.086477 10.391518 5.136532 13 6 0 -0.045267 9.172132 4.180292 14 6 0 -1.329633 8.305967 4.364293 15 6 0 -1.301522 7.077260 3.445364 16 6 0 -1.462138 7.859052 5.796983 17 6 0 -2.194846 7.254628 8.034006 18 6 0 -0.875711 7.013217 7.768943 19 6 0 2.937649 4.701822 11.323413 20 6 0 0.107757 6.425900 8.697057 21 6 0 -0.142608 6.375352 10.074518 22 6 0 0.779791 5.807979 10.939365 23 6 0 1.975771 5.288794 10.429596 24 6 0 2.242265 5.341764 9.057271 25 6 0 1.310320 5.908218 8.200324 26 6 0 0.058549 9.665421 2.742075 27 6 0 1.172725 9.356787 1.962740 28 6 0 1.261838 9.847918 0.669270 29 6 0 0.281023 10.645953 0.102856 30 6 0 -0.835391 10.960045 0.871434 31 6 0 -0.924255 10.467942 2.162702 32 1 0 4.075230 11.799018 5.903072 33 1 0 0.787071 12.529974 3.453937 34 1 0 0.981004 7.981519 5.302116 35 1 0 -2.195641 8.925351 4.117010 36 1 0 -2.751469 7.049441 8.936295 37 1 0 -1.056466 6.797139 10.478927 38 1 0 0.584947 5.771936 12.005126 39 1 0 3.171354 4.938444 8.670643 40 1 0 1.505953 5.946942 7.135023 41 1 0 1.964468 8.741310 2.369795 42 1 0 0.393647 11.009100 -0.911518 43 1 0 -1.635853 11.580336 0.485815 44 1 0 -0.933754 11.037843 4.901433 45 1 0 -0.172724 10.050784 6.169871 46 1 0 -0.412634 6.478401 3.654131 47 1 0 -2.188528 6.461723 3.609468 48 1 0 -1.281083 7.383857 2.397173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824974 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662370 4.225984 4.799451 0.000000 5 N 5.454544 3.842762 5.507803 2.825750 0.000000 6 N 5.983018 5.145354 6.084667 3.062240 1.348069 7 N 7.641316 5.263398 5.407583 4.435018 2.188806 8 N 2.555611 5.213267 7.461665 2.802782 4.380570 9 N 9.344182 12.639840 13.287746 9.062444 10.175903 10 C 7.256632 5.793933 5.982901 4.014413 2.081751 11 C 6.585823 3.959065 5.071959 3.760739 1.345452 12 C 4.073023 2.988927 5.801831 2.416362 1.449382 13 C 4.022402 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978029 5.883043 2.440264 3.839912 15 C 3.722940 3.832237 5.625981 2.926277 5.026781 16 C 1.734530 4.172445 7.185793 2.959168 4.270185 17 C 1.717148 6.250091 9.558297 5.018087 5.936991 18 C 2.539682 6.280588 8.835223 4.121770 5.351785 19 C 8.189205 11.526037 12.383214 8.033195 9.180728 20 C 3.984725 7.574061 9.560230 4.805092 6.063669 21 C 4.697107 8.643143 10.905234 6.122879 7.053161 22 C 6.072069 9.875640 11.720678 7.011827 7.963792 23 C 6.755771 10.156479 11.324557 6.812848 8.006241 24 C 6.293484 9.271633 10.038020 5.661779 7.151351 25 C 4.977498 7.949623 9.082783 4.524174 6.127901 26 C 5.240017 2.369647 3.620210 2.355026 2.963589 27 C 6.417389 3.621397 2.346265 2.649522 3.586772 28 C 7.575364 4.072701 1.343409 4.035244 4.585391 29 C 7.800296 3.615524 2.349150 4.945869 5.056257 30 C 6.866672 2.344419 3.607334 4.794238 4.632927 31 C 5.546909 1.353764 4.062536 3.678430 3.622234 32 H 8.060438 6.868060 6.608904 4.737084 3.123005 33 H 6.736563 3.340915 4.872373 4.247041 2.134494 34 H 4.172152 4.769329 5.748815 0.974185 3.198327 35 H 2.833384 2.248352 6.201322 3.358069 4.124224 36 H 2.453231 7.153030 10.636126 6.081889 6.862620 37 H 4.418210 8.633283 11.409605 6.617688 7.298942 38 H 6.771838 10.729850 12.762305 8.032226 8.812267 39 H 7.120623 9.730692 9.903460 5.851721 7.482018 40 H 4.918029 7.347178 8.085999 3.675545 5.629753 41 H 6.583253 4.511924 2.586328 2.261894 3.715153 42 H 8.832767 4.506222 2.588271 5.988722 6.018582 43 H 7.288750 2.556385 4.508353 5.760336 5.363470 44 H 4.097079 2.295558 6.134619 3.359190 2.079397 45 H 3.530497 3.835716 6.740340 2.707853 2.047267 46 H 4.207415 4.673339 5.547147 2.579953 5.133470 47 H 3.480984 4.402049 6.595019 3.917283 5.940508 48 H 4.618752 3.530180 4.882210 3.304294 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473442 6.435977 0.000000 9 N 9.216441 11.328410 7.629033 0.000000 10 C 1.319505 1.359532 5.760562 10.020718 0.000000 11 C 2.201843 1.320244 5.657561 11.368113 2.088464 12 C 2.434378 3.602291 3.347285 10.005253 3.473905 13 C 3.282048 4.362159 2.970700 10.018708 4.255713 14 C 4.613885 5.856262 2.477867 10.049936 5.710590 15 C 5.707381 6.851364 3.165278 10.352113 6.720548 16 C 4.743018 6.424459 1.301486 8.885931 6.002174 17 C 6.090678 8.070388 2.308050 7.753286 7.407909 18 C 5.294604 7.395850 1.381209 6.860332 6.601803 19 C 8.289470 10.453557 6.488479 1.157837 9.175840 20 C 5.682163 7.908259 2.466498 5.386131 6.914799 21 C 6.598067 8.843901 3.731615 4.830843 7.795112 22 C 7.319678 9.573975 4.876958 3.508104 8.414769 23 C 7.231944 9.452644 5.082730 2.596118 8.233775 24 C 6.405759 8.581872 4.250846 3.508976 7.402473 25 C 5.575076 7.767180 2.869437 4.832544 6.698407 26 C 3.972936 4.258238 4.435563 11.375903 4.570067 27 C 4.316510 4.308017 5.219143 11.591238 4.643495 28 C 5.381809 4.839922 6.567650 12.920569 5.459658 29 C 6.074513 5.303186 7.225240 13.982817 6.140632 30 C 5.835841 5.258888 6.684635 13.812727 6.084567 31 C 4.852360 4.754638 5.348544 12.571419 5.347472 32 H 2.099454 2.151859 6.391967 9.754042 1.080675 33 H 3.230116 2.150396 6.131994 12.297824 3.149647 34 H 3.202238 4.960402 1.985894 8.184147 4.322201 35 H 5.108403 6.104103 3.321249 10.944202 6.143618 36 H 6.966843 8.969654 3.350734 7.705714 8.273156 37 H 6.967421 9.163730 4.068529 5.637038 8.189689 38 H 8.153288 10.391119 5.836387 3.486782 9.220647 39 H 6.658750 8.728078 4.893578 3.488468 7.533963 40 H 5.153555 7.237573 2.520646 5.648570 6.247169 41 H 4.114007 4.384573 4.988239 10.816156 4.448950 42 H 7.011310 6.010284 8.300431 14.993487 6.949066 43 H 6.632543 5.939051 7.431596 14.704133 6.858792 44 H 3.263231 3.972657 4.035488 10.906213 4.128664 45 H 2.518330 4.195766 2.731543 9.136630 3.753641 46 H 5.580342 6.866379 2.969363 9.614840 6.580061 47 H 6.621923 7.852566 3.465346 10.532018 7.697613 48 H 6.029986 6.830432 4.170211 11.310413 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956691 2.519005 1.506616 2.483366 17 C 7.215619 4.762421 4.811301 3.914167 4.678154 18 C 6.677824 4.354928 4.269539 3.669999 4.344969 19 C 10.407907 8.932831 8.938994 8.923503 9.256183 20 C 7.403233 5.333028 5.288324 4.936961 5.476369 21 C 8.391761 6.365253 6.524825 6.143531 6.766198 22 C 9.277803 7.445275 7.594953 7.343104 7.880545 23 C 9.278781 7.635915 7.630119 7.537701 7.919518 24 C 8.396202 6.804061 6.609799 6.600681 6.860311 25 C 7.412575 5.606946 5.352701 5.237718 5.549597 26 C 3.204911 2.506327 1.524001 2.531157 3.007156 27 C 3.587844 3.567803 2.536758 3.624014 3.676455 28 C 4.217579 4.697859 3.806900 4.769332 4.685516 29 C 4.521854 5.053483 4.347885 5.121484 5.139298 30 C 4.218845 4.367511 3.843107 4.414575 4.681711 31 C 3.563524 3.090531 2.553902 3.112149 3.644761 32 H 3.131930 4.459647 5.181410 6.616782 7.566029 33 H 1.081521 2.857832 3.534895 4.811592 5.839040 34 H 4.335964 2.641029 1.931135 2.514721 3.078171 35 H 4.880564 2.763629 2.165413 1.093049 2.160093 36 H 8.138707 5.719254 5.869319 4.950119 5.679212 37 H 8.627266 6.511653 6.807048 6.303961 7.043403 38 H 10.116572 8.304754 8.554913 8.274616 8.861838 39 H 8.650930 7.269073 6.959455 7.081225 7.203103 40 H 6.859366 5.126798 4.640966 4.613295 4.772119 41 H 3.896886 3.818953 2.739077 3.875390 3.820026 42 H 5.345469 6.098429 5.430804 6.173395 6.108632 43 H 4.874325 5.044108 4.688131 5.085062 5.398926 44 H 2.738728 1.091277 2.188682 2.812186 4.235754 45 H 3.312567 1.091479 2.178692 2.764586 4.187955 46 H 5.997293 4.197187 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228294 0.000000 21 C 4.715912 3.024648 2.501997 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455081 2.421033 23 C 6.315580 5.195903 4.264230 1.438281 2.790014 24 C 5.539748 4.939035 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487136 3.722535 1.400320 26 C 3.861077 6.236525 5.759898 10.323075 6.779286 27 C 4.887446 7.253956 6.587899 10.602162 7.421272 28 C 6.137513 8.538920 7.937884 11.949954 8.802697 29 C 6.574840 8.974083 8.561758 12.972712 9.575968 30 C 5.854058 8.178060 7.946994 12.753236 9.093315 31 C 4.505955 6.812636 6.585395 11.492652 7.752480 32 H 6.796840 8.031577 7.134227 9.002465 7.240000 33 H 5.689140 7.595929 7.198523 11.306351 8.075363 34 H 2.495763 4.251778 3.235775 7.130279 3.835119 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405708 40 H 3.775722 4.026677 2.685353 4.598117 2.150419 41 H 4.926015 7.182855 6.340641 9.870755 6.988759 42 H 7.640073 10.040854 9.639956 13.998115 10.649515 43 H 6.487422 8.717764 8.630200 13.626606 9.850527 44 H 3.344535 5.071103 4.942024 9.817064 6.063128 45 H 2.570082 3.922049 3.504004 8.052627 4.427767 46 H 2.756713 4.791879 4.175182 8.555612 5.069977 47 H 2.695440 4.495028 4.396461 9.427613 5.581915 48 H 3.437630 5.711877 5.399779 10.230775 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039262 9.088212 9.051441 7.958914 6.743588 27 C 8.741853 9.660654 9.427678 8.221721 7.128746 28 C 10.123728 11.046643 10.796262 9.572106 8.499433 29 C 10.855945 11.877908 11.756398 10.590677 9.437933 30 C 10.305149 11.424352 11.464039 10.394468 9.156291 31 C 8.941873 10.082105 10.177194 9.156398 7.889062 32 H 8.037865 8.492157 8.202449 7.416527 6.900987 33 H 9.087120 10.060661 10.124599 9.229588 8.163922 34 H 5.159273 6.045109 5.876341 4.760281 3.578636 35 H 6.797745 8.069432 8.394878 7.546077 6.169952 36 H 2.925081 4.245387 5.260858 5.279031 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134846 8.768146 7.507091 6.515320 42 H 11.935333 12.947748 12.800230 11.615198 10.482602 43 H 11.012033 12.183274 12.308782 11.288465 10.018309 44 H 7.008962 8.169721 8.489847 7.733266 6.498585 45 H 5.362460 6.454205 6.740760 6.028609 4.845928 46 H 6.426889 7.412555 7.281935 6.126528 4.895054 47 H 6.781602 7.935092 8.076590 7.110892 5.798644 48 H 7.826546 8.927465 8.917186 7.806473 6.524526 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469483 6.254171 7.026242 7.080640 33 H 3.040256 3.527252 3.895278 3.877546 3.430216 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020734 4.064975 36 H 7.287518 8.327882 9.606342 10.008025 9.165488 37 H 8.326414 9.167689 10.531436 11.147426 10.472945 38 H 10.061831 10.679240 12.065382 12.865165 12.364988 39 H 8.196449 8.277212 9.579726 10.692832 10.636792 40 H 5.934649 6.204079 7.555341 8.545908 8.357370 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744273 3.987370 4.914035 4.965441 4.031950 45 H 3.457134 4.471221 5.688209 6.113001 5.416578 46 H 3.348276 3.695846 4.802801 5.519167 5.292188 47 H 4.008168 4.731927 5.658278 5.991894 5.437160 48 H 2.668165 3.178421 3.940012 4.283146 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974542 4.164678 0.000000 34 H 4.434888 4.950625 4.913432 0.000000 35 H 2.795592 7.125434 4.725415 3.519428 0.000000 36 H 7.804257 8.852274 8.521370 5.292200 5.201297 37 H 9.091308 8.502444 9.252810 5.688006 6.804483 38 H 11.009246 9.259745 10.901136 7.068909 8.938572 39 H 9.471149 7.452780 9.514733 5.040329 8.089230 40 H 7.146281 6.508893 7.576509 2.788301 5.628599 41 H 3.371775 5.127275 4.112858 3.184806 4.515876 42 H 3.388295 7.785671 4.639509 6.936893 6.027646 43 H 2.134419 7.874705 3.947420 6.557148 4.532978 44 H 2.797414 5.164551 2.698692 3.628769 2.582693 45 H 4.098320 4.601372 3.800511 2.523083 3.094031 46 H 4.289820 7.314891 6.172593 2.630103 3.062831 47 H 4.443120 8.542951 6.760329 3.901381 2.515376 48 H 3.113500 7.776572 5.645931 3.730004 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869265 10.176437 7.457818 5.543115 42 H 11.070234 12.230522 13.939303 11.678456 9.571285 43 H 9.653198 11.094005 13.090608 11.585137 9.263803 44 H 5.957479 7.007644 8.972106 8.262054 6.071110 45 H 4.828156 5.471304 7.275494 6.600966 4.537731 46 H 5.804954 6.862503 8.439987 6.354670 4.009992 47 H 5.388637 6.970189 8.868769 7.527563 5.132614 48 H 6.710737 8.106135 9.919331 8.072215 5.681506 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962652 4.503879 0.000000 45 H 4.552240 7.168348 6.065375 1.778310 0.000000 46 H 3.524328 6.482474 6.128967 4.755611 4.375891 47 H 4.897008 6.912711 6.021865 4.917775 4.847731 48 H 3.518100 5.185995 4.624888 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118057913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000025 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3117 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000070 -0.000003227 -0.000001398 2 9 -0.000000992 -0.000001367 -0.000000295 3 9 0.000001246 0.000003259 0.000001054 4 8 0.000000556 0.000001040 0.000000228 5 7 -0.000002064 0.000000667 0.000001126 6 7 -0.000002362 0.000001600 0.000001212 7 7 -0.000002948 0.000002331 0.000001931 8 7 0.000000652 -0.000000934 -0.000000565 9 7 0.000001231 0.000001230 0.000000135 10 6 -0.000002870 0.000002448 0.000002007 11 6 -0.000002888 0.000001376 0.000001577 12 6 -0.000001435 -0.000000200 0.000000313 13 6 -0.000000133 -0.000000062 0.000000028 14 6 0.000000606 -0.000001091 -0.000000722 15 6 0.000002073 -0.000000920 -0.000001017 16 6 0.000000606 -0.000001707 -0.000000750 17 6 0.000000099 -0.000003044 -0.000001421 18 6 0.000000459 -0.000001625 -0.000000949 19 6 0.000001172 0.000000654 0.000000045 20 6 0.000000583 -0.000001113 -0.000000674 21 6 0.000000133 -0.000001573 -0.000000728 22 6 0.000000188 -0.000001101 -0.000000561 23 6 0.000000957 0.000000104 -0.000000265 24 6 0.000001449 0.000000742 -0.000000138 25 6 0.000001193 0.000000028 -0.000000382 26 6 0.000000016 0.000000544 0.000000201 27 6 0.000000583 0.000001662 0.000000570 28 6 0.000000701 0.000002121 0.000000699 29 6 0.000000202 0.000001397 0.000000563 30 6 -0.000000391 0.000000209 0.000000243 31 6 -0.000000432 -0.000000214 0.000000027 32 1 -0.000003039 0.000003180 0.000002333 33 1 -0.000002795 0.000000972 0.000001216 34 1 0.000000507 0.000000550 0.000000128 35 1 0.000000137 -0.000001901 -0.000000904 36 1 -0.000000059 -0.000003663 -0.000001616 37 1 -0.000000415 -0.000002611 -0.000001015 38 1 -0.000000125 -0.000001572 -0.000000634 39 1 0.000001942 0.000001673 0.000000128 40 1 0.000001643 0.000000617 -0.000000219 41 1 0.000001013 0.000002257 0.000000686 42 1 0.000000276 0.000001782 0.000000689 43 1 -0.000000759 -0.000000391 0.000000063 44 1 -0.000002028 -0.000000980 0.000000146 45 1 -0.000001659 -0.000000638 0.000000201 46 1 0.000002519 -0.000000177 -0.000000830 47 1 0.000002535 -0.000001736 -0.000001533 48 1 0.000002186 -0.000000595 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000049 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= 2.00D-11 DEPred=-1.70D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.84816953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12111 -0.00000 0.00000 -0.00001 -0.00001 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 0.00000 0.00000 -0.00001 -0.00001 1.22660 D6 -0.89398 -0.00000 0.00000 -0.00001 -0.00001 -0.89399 D7 -2.99175 0.00000 0.00000 -0.00001 -0.00001 -2.99175 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.287051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944583 6.662034 2 9 0 -2.015804 10.801288 2.890778 3 9 0 2.345734 9.537570 -0.061198 4 8 0 1.107304 8.410620 4.436690 5 7 0 1.135659 11.166827 5.059073 6 7 0 2.180013 10.896465 5.867478 7 7 0 2.709479 12.546077 4.417489 8 7 0 -0.482223 7.355793 6.490057 9 7 0 3.711466 4.228885 12.043217 10 6 0 3.096604 11.747723 5.447582 11 6 0 1.470262 12.146274 4.199443 12 6 0 -0.086469 10.391512 5.136534 13 6 0 -0.045270 9.172128 4.180290 14 6 0 -1.329641 8.305971 4.364291 15 6 0 -1.301542 7.077269 3.445355 16 6 0 -1.462143 7.859047 5.796979 17 6 0 -2.194860 7.254585 8.033989 18 6 0 -0.875718 7.013205 7.768936 19 6 0 2.937662 4.701868 11.323424 20 6 0 0.107755 6.425902 8.697055 21 6 0 -0.142621 6.375340 10.074513 22 6 0 0.779783 5.807980 10.939364 23 6 0 1.975779 5.288824 10.429603 24 6 0 2.242283 5.341809 9.057280 25 6 0 1.310334 5.908249 8.200329 26 6 0 0.058545 9.665422 2.742074 27 6 0 1.172715 9.356782 1.962733 28 6 0 1.261827 9.847918 0.669265 29 6 0 0.281017 10.645963 0.102858 30 6 0 -0.835392 10.960061 0.871442 31 6 0 -0.924255 10.467954 2.162707 32 1 0 4.075253 11.798966 5.903081 33 1 0 0.787100 12.529968 3.453952 34 1 0 0.980999 7.981511 5.302109 35 1 0 -2.195646 8.925363 4.117016 36 1 0 -2.751486 7.049380 8.936272 37 1 0 -1.056491 6.797104 10.478917 38 1 0 0.584930 5.771926 12.005124 39 1 0 3.171385 4.938512 8.670657 40 1 0 1.505976 5.946984 7.135030 41 1 0 1.964454 8.741296 2.369782 42 1 0 0.393639 11.009112 -0.911515 43 1 0 -1.635850 11.580360 0.485828 44 1 0 -0.933739 11.037846 4.901435 45 1 0 -0.172721 10.050775 6.169871 46 1 0 -0.412656 6.478405 3.654113 47 1 0 -2.188550 6.461735 3.609461 48 1 0 -1.281109 7.383872 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824993 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454576 3.842764 5.507808 2.825747 0.000000 6 N 5.983046 5.145355 6.084675 3.062236 1.348069 7 N 7.641349 5.263405 5.407593 4.435013 2.188806 8 N 2.555611 5.213263 7.461664 2.802778 4.380552 9 N 9.344183 12.639827 13.287747 9.062439 10.175857 10 C 7.256662 5.793936 5.982913 4.014409 2.081751 11 C 6.585857 3.959071 5.071967 3.760736 1.345452 12 C 4.073056 2.988924 5.801832 2.416363 1.449382 13 C 4.022415 2.863565 4.882691 1.405013 2.479048 14 C 2.842271 2.978031 5.883041 2.440264 3.839911 15 C 3.722919 3.832238 5.625977 2.926279 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270186 17 C 1.717148 6.250102 9.558298 5.018093 5.937012 18 C 2.539683 6.280589 8.835224 4.121772 5.351782 19 C 8.189206 11.526025 12.383215 8.033190 9.180686 20 C 3.984725 7.574058 9.560231 4.805091 6.063651 21 C 4.697106 8.643140 10.905240 6.122885 7.053154 22 C 6.072069 9.875635 11.720683 7.011830 7.963775 23 C 6.755771 10.156469 11.324558 6.812845 8.006204 24 C 6.293485 9.271621 10.038015 5.661769 7.151301 25 C 4.977499 7.949613 9.082778 4.524163 6.127858 26 C 5.240027 2.369646 3.620210 2.355026 2.963592 27 C 6.417393 3.621397 2.346265 2.649522 3.586775 28 C 7.575369 4.072701 1.343409 4.035244 4.585396 29 C 7.800303 3.615524 2.349150 4.945869 5.056262 30 C 6.866683 2.344419 3.607334 4.794238 4.632931 31 C 5.546922 1.353764 4.062536 3.678430 3.622237 32 H 8.060465 6.868064 6.608917 4.737079 3.123005 33 H 6.736599 3.340923 4.872379 4.247039 2.134494 34 H 4.172159 4.769328 5.748816 0.974185 3.198316 35 H 2.833386 2.248354 6.201322 3.358069 4.124224 36 H 2.453230 7.153044 10.636128 6.081897 6.862647 37 H 4.418209 8.633285 11.409615 6.617699 7.298952 38 H 6.771837 10.729846 12.762313 8.032233 8.812257 39 H 7.120625 9.730677 9.903451 5.851704 7.481953 40 H 4.918031 7.347168 8.085988 3.675524 5.629697 41 H 6.583255 4.511924 2.586328 2.261894 3.715157 42 H 8.832773 4.506222 2.588272 5.988721 6.018588 43 H 7.288763 2.556385 4.508353 5.760336 5.363474 44 H 4.097122 2.295553 6.134615 3.359190 2.079397 45 H 3.530531 3.835710 6.740343 2.707857 2.047267 46 H 4.207396 4.673338 5.547139 2.579953 5.133468 47 H 3.480949 4.402052 6.595016 3.917284 5.940507 48 H 4.618732 3.530179 4.882209 3.304298 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473417 6.435957 0.000000 9 N 9.216383 11.328344 7.629034 0.000000 10 C 1.319505 1.359532 5.760539 10.020647 0.000000 11 C 2.201843 1.320244 5.657545 11.368062 2.088464 12 C 2.434378 3.602291 3.347273 10.005226 3.473905 13 C 3.282046 4.362160 2.970694 10.018699 4.255713 14 C 4.613881 5.856263 2.477869 10.049939 5.710588 15 C 5.707378 6.851365 3.165291 10.352138 6.720547 16 C 4.743014 6.424459 1.301486 8.885932 6.002171 17 C 6.090695 8.070408 2.308050 7.753286 7.407926 18 C 5.294596 7.395844 1.381209 6.860332 6.601794 19 C 8.289415 10.453498 6.488480 1.157837 9.175775 20 C 5.682137 7.908235 2.466498 5.386131 6.914771 21 C 6.598056 8.843890 3.731614 4.830843 7.795099 22 C 7.319655 9.573951 4.876958 3.508104 8.414742 23 C 7.231896 9.452594 5.082731 2.596118 8.233720 24 C 6.405693 8.581806 4.250847 3.508976 7.402399 25 C 5.575019 7.767126 2.869438 4.832544 6.698346 26 C 3.972939 4.258243 4.435560 11.375896 4.570072 27 C 4.316516 4.308024 5.219141 11.591235 4.643503 28 C 5.381816 4.839932 6.567648 12.920566 5.459669 29 C 6.074520 5.303198 7.225238 13.982812 6.140642 30 C 5.835846 5.258898 6.684632 13.812719 6.084576 31 C 4.852363 4.754645 5.348541 12.571410 5.347478 32 H 2.099454 2.151859 6.391941 9.753960 1.080675 33 H 3.230116 2.150396 6.131982 12.297779 3.149647 34 H 3.202224 4.960389 1.985891 8.184142 4.322187 35 H 5.108400 6.104105 3.321248 10.944201 6.143617 36 H 6.966867 8.969683 3.350733 7.705715 8.273182 37 H 6.967430 9.163739 4.068528 5.637038 8.189698 38 H 8.153274 10.391103 5.836387 3.486782 9.220629 39 H 6.658666 8.727992 4.893579 3.488469 7.533868 40 H 5.153482 7.237505 2.520648 5.648570 6.247092 41 H 4.114012 4.384578 4.988237 10.816156 4.448957 42 H 7.011318 6.010296 8.300430 14.993483 6.949078 43 H 6.632548 5.939062 7.431594 14.704123 6.858800 44 H 3.263231 3.972656 4.035480 10.906187 4.128664 45 H 2.518331 4.195766 2.731527 9.136602 3.753641 46 H 5.580338 6.866376 2.969381 9.614873 6.580057 47 H 6.621919 7.852567 3.465360 10.532048 7.697611 48 H 6.029987 6.830436 4.170223 11.310439 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483366 17 C 7.215641 4.762443 4.811310 3.914166 4.678143 18 C 6.677822 4.354930 4.269541 3.670000 4.344972 19 C 10.407860 8.932806 8.938986 8.923506 9.256206 20 C 7.403215 5.333019 5.288321 4.936963 5.476381 21 C 8.391753 6.365252 6.524827 6.143532 6.766205 22 C 9.277784 7.445267 7.594952 7.343106 7.880557 23 C 9.278742 7.635893 7.630111 7.537703 7.919538 24 C 8.396150 6.804030 6.609786 6.600685 6.860337 25 C 7.412531 5.606919 5.352689 5.237721 5.549620 26 C 3.204917 2.506326 1.524001 2.531157 3.007155 27 C 3.587850 3.567803 2.536758 3.624013 3.676452 28 C 4.217587 4.697860 3.806900 4.769331 4.685513 29 C 4.521863 5.053483 4.347885 5.121484 5.139296 30 C 4.218854 4.367510 3.843107 4.414575 4.681709 31 C 3.563532 3.090529 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181409 6.616779 7.566027 33 H 1.081521 2.857831 3.534897 4.811596 5.839044 34 H 4.335955 2.641024 1.931134 2.514723 3.078179 35 H 4.880567 2.763627 2.165412 1.093049 2.160093 36 H 8.138736 5.719280 5.869330 4.950118 5.679197 37 H 8.627276 6.511664 6.807056 6.303962 7.043403 38 H 10.116560 8.304750 8.554914 8.274617 8.861847 39 H 8.650862 7.269033 6.959438 7.081229 7.203134 40 H 6.859311 5.126763 4.640949 4.613300 4.772148 41 H 3.896891 3.818954 2.739077 3.875388 3.820023 42 H 5.345479 6.098429 5.430804 6.173394 6.108629 43 H 4.874334 5.044107 4.688132 5.085064 5.398926 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312566 1.091479 2.178692 2.764583 4.187954 46 H 5.997291 4.197187 2.769112 2.164535 1.091942 47 H 6.785939 4.711034 3.502246 2.169954 1.092060 48 H 5.787808 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155519 3.758547 2.487137 3.722536 1.400320 26 C 3.861078 6.236532 5.759900 10.323069 6.779285 27 C 4.887446 7.253960 6.587900 10.602160 7.421272 28 C 6.137513 8.538923 7.937885 11.949952 8.802697 29 C 6.574840 8.974088 8.561760 12.972707 9.575968 30 C 5.854060 8.178067 7.946995 12.753229 9.093313 31 C 4.505957 6.812644 6.585397 11.492644 7.752478 32 H 6.796836 8.031592 7.134216 9.002390 7.239968 33 H 5.689145 7.595952 7.198523 11.306310 8.075349 34 H 2.495765 4.251784 3.235777 7.130275 3.835118 35 H 2.120691 4.258424 4.328404 9.804135 5.703483 36 H 3.489000 1.079841 2.209636 6.601190 2.936190 37 H 4.817968 2.735479 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775725 4.026678 2.685354 4.598117 2.150420 41 H 4.926014 7.182857 6.340642 9.870755 6.988759 42 H 7.640074 10.040859 9.639958 13.998111 10.649514 43 H 6.487424 8.717773 8.630202 13.626598 9.850525 44 H 3.344544 5.071132 4.942031 9.817041 6.063123 45 H 2.570083 3.922073 3.504004 8.052602 4.427756 46 H 2.756714 4.791870 4.175190 8.555644 5.069994 47 H 2.695437 4.495008 4.396462 9.427640 5.581927 48 H 3.437629 5.711867 5.399783 10.230799 6.521905 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088212 9.051436 7.958905 6.743580 27 C 8.741858 9.660657 9.427676 8.221714 7.128739 28 C 10.123732 11.046646 10.796261 9.572100 8.499427 29 C 10.855948 11.877909 11.756395 10.590670 9.437927 30 C 10.305150 11.424351 11.464033 10.394459 9.156284 31 C 8.941874 10.082103 10.177187 9.156388 7.889054 32 H 8.037849 8.492125 8.202386 7.416442 6.900918 33 H 9.087115 10.060645 10.124565 9.229543 8.163886 34 H 5.159278 6.045111 5.876337 4.760270 3.578625 35 H 6.797742 8.069429 8.394876 7.546077 6.169953 36 H 2.925082 4.245387 5.260859 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330689 9.134852 8.768146 7.507085 6.515313 42 H 11.935335 12.947750 12.800227 11.615192 10.482597 43 H 11.012032 12.183271 12.308775 11.288456 10.018302 44 H 7.008963 8.169715 8.489828 7.733240 6.498564 45 H 5.362458 6.454195 6.740737 6.028576 4.845899 46 H 6.426902 7.412574 7.281963 6.126562 4.895084 47 H 6.781606 7.935103 8.076613 7.110925 5.798672 48 H 7.826554 8.927477 8.917207 7.806499 6.524549 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469491 6.254182 7.026253 7.080649 33 H 3.040261 3.527257 3.895285 3.877555 3.430226 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020736 4.064977 36 H 7.287526 8.327887 9.606346 10.008031 9.165496 37 H 8.326421 9.167698 10.531444 11.147432 10.472949 38 H 10.061833 10.679246 12.065388 12.865168 12.364988 39 H 8.196435 8.277200 9.579716 10.692821 10.636779 40 H 5.934636 6.204066 7.555330 8.545898 8.357361 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471223 5.688211 6.113001 5.416575 46 H 3.348272 3.695839 4.802794 5.519161 5.292184 47 H 4.008168 4.731925 5.658276 5.991894 5.437161 48 H 2.668166 3.178421 3.940011 4.283145 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974550 4.164679 0.000000 34 H 4.434888 4.950610 4.913425 0.000000 35 H 2.795593 7.125433 4.725421 3.519428 0.000000 36 H 7.804268 8.852298 8.521400 5.292207 5.201298 37 H 9.091312 8.502452 9.252820 5.688016 6.804479 38 H 11.009245 9.259724 10.901126 7.068914 8.938569 39 H 9.471135 7.452669 9.514675 5.040312 8.089230 40 H 7.146270 6.508808 7.576464 2.788279 5.628601 41 H 3.371775 5.127282 4.112861 3.184807 4.515876 42 H 3.388295 7.785684 4.639517 6.936893 6.027647 43 H 2.134419 7.874714 3.947430 6.557148 4.532980 44 H 2.797409 5.164552 2.698689 3.628767 2.582694 45 H 4.098317 4.601373 3.800509 2.523081 3.094025 46 H 4.289817 7.314886 6.172593 2.630113 3.062831 47 H 4.443121 8.542948 6.760335 3.901387 2.515377 48 H 3.113500 7.776575 5.645936 3.730013 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959514 2.479668 0.000000 41 H 8.259628 8.869276 10.176446 7.457806 5.543101 42 H 11.070239 12.230528 13.939307 11.678445 9.571276 43 H 9.653208 11.094008 13.090606 11.585124 9.263795 44 H 5.957514 7.007657 8.972105 8.262018 6.071081 45 H 4.828185 5.471316 7.275490 6.600925 4.537693 46 H 5.804941 6.862509 8.440004 6.354710 4.010030 47 H 5.388611 6.970183 8.868775 7.527604 5.132653 48 H 6.710723 8.106136 9.919341 8.072248 5.681535 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503873 0.000000 45 H 4.552244 7.168347 6.065371 1.778310 0.000000 46 H 3.524320 6.482467 6.128963 4.755612 4.375892 47 H 4.897004 6.912711 6.021868 4.917778 4.847728 48 H 3.518101 5.185993 4.624886 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118661156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000024 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2578 2506. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000235 -0.000003109 -0.000001402 2 9 -0.000001068 -0.000001386 -0.000000317 3 9 0.000001250 0.000003291 0.000001063 4 8 0.000000461 0.000000929 0.000000351 5 7 -0.000002414 0.000001002 0.000000927 6 7 -0.000002168 0.000001574 0.000001680 7 7 -0.000003444 0.000002558 0.000002264 8 7 0.000000690 -0.000001076 -0.000000820 9 7 0.000001211 0.000001161 0.000000104 10 6 -0.000002682 0.000002274 0.000001625 11 6 -0.000002447 0.000001210 0.000001146 12 6 -0.000001506 -0.000000381 0.000000369 13 6 -0.000000088 0.000000057 0.000000061 14 6 0.000000639 -0.000001177 -0.000000640 15 6 0.000002072 -0.000000911 -0.000001024 16 6 0.000000226 -0.000001705 -0.000000979 17 6 0.000000066 -0.000002908 -0.000001260 18 6 0.000000396 -0.000001687 -0.000000758 19 6 0.000001250 0.000000655 0.000000128 20 6 0.000000604 -0.000001074 -0.000000617 21 6 0.000000111 -0.000001597 -0.000000785 22 6 0.000000172 -0.000001019 -0.000000513 23 6 0.000000846 0.000000138 -0.000000248 24 6 0.000001385 0.000000697 -0.000000327 25 6 0.000001259 0.000000064 -0.000000350 26 6 0.000000118 0.000000495 0.000000172 27 6 0.000000602 0.000001703 0.000000585 28 6 0.000000698 0.000002101 0.000000701 29 6 0.000000180 0.000001414 0.000000547 30 6 -0.000000380 0.000000193 0.000000199 31 6 -0.000000397 -0.000000265 0.000000012 32 1 -0.000003099 0.000003194 0.000002368 33 1 -0.000002721 0.000000918 0.000001313 34 1 0.000000581 0.000000636 0.000000025 35 1 0.000000170 -0.000001945 -0.000000878 36 1 -0.000000015 -0.000003681 -0.000001558 37 1 -0.000000407 -0.000002538 -0.000001003 38 1 -0.000000091 -0.000001546 -0.000000623 39 1 0.000001944 0.000001585 0.000000129 40 1 0.000001614 0.000000569 -0.000000252 41 1 0.000001009 0.000002302 0.000000707 42 1 0.000000279 0.000001770 0.000000695 43 1 -0.000000794 -0.000000405 0.000000060 44 1 -0.000001965 -0.000000988 0.000000214 45 1 -0.000001647 -0.000000603 0.000000250 46 1 0.000002496 -0.000000165 -0.000000850 47 1 0.000002557 -0.000001713 -0.000001543 48 1 0.000002212 -0.000000610 -0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000092 Search for a local minimum. Step number 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= -6.37D-12 DEPred=-1.29D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.30146307D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 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 0.000410 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-9.043800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963087 7.944698 6.662077 2 9 0 -2.015822 10.801243 2.890741 3 9 0 2.345775 9.537582 -0.061172 4 8 0 1.107324 8.410668 4.436721 5 7 0 1.135610 11.166886 5.059065 6 7 0 2.179965 10.896558 5.867481 7 7 0 2.709406 12.546156 4.417467 8 7 0 -0.482214 7.355778 6.490058 9 7 0 3.711420 4.228719 12.043170 10 6 0 3.096543 11.747824 5.447572 11 6 0 1.470200 12.146323 4.199418 12 6 0 -0.086499 10.391542 5.136526 13 6 0 -0.045264 9.172147 4.180298 14 6 0 -1.329618 8.305963 4.364296 15 6 0 -1.301474 7.077244 3.445384 16 6 0 -1.462125 7.859065 5.796991 17 6 0 -2.194824 7.254690 8.034030 18 6 0 -0.875699 7.013237 7.768953 19 6 0 2.937627 4.701738 11.323390 20 6 0 0.107762 6.425897 8.697060 21 6 0 -0.142577 6.375391 10.074527 22 6 0 0.779813 5.807991 10.939366 23 6 0 1.975758 5.288738 10.429583 24 6 0 2.242226 5.341668 9.057250 25 6 0 1.310290 5.908147 8.200311 26 6 0 0.058555 9.665424 2.742076 27 6 0 1.172740 9.356798 1.962751 28 6 0 1.261853 9.847915 0.669276 29 6 0 0.281030 10.645929 0.102847 30 6 0 -0.835394 10.960013 0.871415 31 6 0 -0.924258 10.467923 2.162687 32 1 0 4.075188 11.799094 5.903077 33 1 0 0.787035 12.529993 3.453917 34 1 0 0.981012 7.981545 5.302131 35 1 0 -2.195634 8.925328 4.116997 36 1 0 -2.751441 7.049527 8.936329 37 1 0 -1.056406 6.797231 10.478946 38 1 0 0.584991 5.771980 12.005133 39 1 0 3.171288 4.938295 8.670611 40 1 0 1.505900 5.946840 7.135005 41 1 0 1.964489 8.741336 2.369818 42 1 0 0.393655 11.009066 -0.911530 43 1 0 -1.635863 11.580287 0.485784 44 1 0 -0.933784 11.037852 4.901414 45 1 0 -0.172752 10.050816 6.169867 46 1 0 -0.412579 6.478403 3.654171 47 1 0 -2.188472 6.461694 3.609486 48 1 0 -1.281027 7.383827 2.397190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824949 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662357 4.225984 4.799452 0.000000 5 N 5.454489 3.842765 5.507809 2.825747 0.000000 6 N 5.982963 5.145356 6.084672 3.062235 1.348070 7 N 7.641261 5.263401 5.407582 4.435008 2.188806 8 N 2.555611 5.213278 7.461662 2.802787 4.380598 9 N 9.344181 12.639871 13.287743 9.062455 10.175986 10 C 7.256577 5.793934 5.982899 4.014402 2.081751 11 C 6.585770 3.959068 5.071960 3.760732 1.345452 12 C 4.072973 2.988928 5.801833 2.416361 1.449382 13 C 4.022381 2.863565 4.882691 1.405013 2.479048 14 C 2.842275 2.978030 5.883041 2.440265 3.839912 15 C 3.722975 3.832244 5.625978 2.926273 5.026780 16 C 1.734529 4.172443 7.185791 2.959167 4.270180 17 C 1.717148 6.250080 9.558291 5.018077 5.936959 18 C 2.539682 6.280591 8.835218 4.121767 5.351790 19 C 8.189204 11.526065 12.383211 8.033205 9.180804 20 C 3.984724 7.574074 9.560226 4.805094 6.063700 21 C 4.697108 8.643147 10.905216 6.122864 7.053158 22 C 6.072069 9.875652 11.720662 7.011817 7.963811 23 C 6.755769 10.156503 11.324554 6.812856 8.006305 24 C 6.293481 9.271665 10.038030 5.661807 7.151451 25 C 4.977495 7.949651 9.082793 4.524204 6.127991 26 C 5.240002 2.369647 3.620210 2.355027 2.963591 27 C 6.417379 3.621397 2.346265 2.649522 3.586776 28 C 7.575356 4.072701 1.343409 4.035245 4.585397 29 C 7.800285 3.615523 2.349150 4.945869 5.056264 30 C 6.866656 2.344419 3.607334 4.794238 4.632933 31 C 5.546891 1.353765 4.062536 3.678431 3.622238 32 H 8.060382 6.868062 6.608901 4.737072 3.123005 33 H 6.736514 3.340920 4.872376 4.247037 2.134494 34 H 4.172137 4.769330 5.748813 0.974185 3.198340 35 H 2.833381 2.248353 6.201318 3.358069 4.124228 36 H 2.453232 7.153016 10.636120 6.081877 6.862578 37 H 4.418213 8.633275 11.409577 6.617657 7.298898 38 H 6.771840 10.729858 12.762282 8.032208 8.812267 39 H 7.120620 9.730733 9.903482 5.851764 7.482151 40 H 4.918023 7.347213 8.086024 3.675602 5.629878 41 H 6.583246 4.511924 2.586329 2.261894 3.715156 42 H 8.832757 4.506222 2.588271 5.988722 6.018589 43 H 7.288733 2.556384 4.508353 5.760336 5.363475 44 H 4.097024 2.295560 6.134621 3.359190 2.079397 45 H 3.530435 3.835716 6.740343 2.707853 2.047267 46 H 4.207447 4.673345 5.547149 2.579949 5.133467 47 H 3.481040 4.402055 6.595014 3.917280 5.940507 48 H 4.618784 3.530191 4.882202 3.304287 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473469 6.436000 0.000000 9 N 9.216538 11.328510 7.629032 0.000000 10 C 1.319505 1.359532 5.760586 10.020825 0.000000 11 C 2.201843 1.320244 5.657585 11.368200 2.088464 12 C 2.434378 3.602290 3.347312 10.005314 3.473904 13 C 3.282046 4.362155 2.970709 10.018729 4.255708 14 C 4.613883 5.856260 2.477863 10.049930 5.710586 15 C 5.707375 6.851358 3.165250 10.352059 6.720538 16 C 4.743011 6.424452 1.301486 8.885930 6.002166 17 C 6.090642 8.070354 2.308051 7.753285 7.407873 18 C 5.294607 7.395853 1.381209 6.860331 6.601805 19 C 8.289559 10.453648 6.488477 1.157837 9.175936 20 C 5.682197 7.908290 2.466497 5.386130 6.914832 21 C 6.598059 8.843895 3.731612 4.830844 7.795104 22 C 7.319697 9.573994 4.876956 3.508105 8.414788 23 C 7.232020 9.452718 5.082729 2.596118 8.233855 24 C 6.405881 8.581987 4.250846 3.508975 7.402599 25 C 5.575184 7.767278 2.869438 4.832543 6.698515 26 C 3.972937 4.258235 4.435568 11.375919 4.570063 27 C 4.316513 4.308014 5.219144 11.591244 4.643491 28 C 5.381814 4.839922 6.567650 12.920573 5.459657 29 C 6.074519 5.303190 7.225241 13.982828 6.140633 30 C 5.835846 5.258892 6.684639 13.812746 6.084570 31 C 4.852363 4.754640 5.348550 12.571441 5.347472 32 H 2.099454 2.151859 6.391988 9.754161 1.080675 33 H 3.230117 2.150396 6.132018 12.297904 3.149647 34 H 3.202251 4.960409 1.985896 8.184158 4.322208 35 H 5.108406 6.104105 3.321252 10.944207 6.143619 36 H 6.966795 8.969610 3.350734 7.705712 8.273109 37 H 6.967366 9.163678 4.068525 5.637040 8.189632 38 H 8.153283 10.391116 5.836385 3.486784 9.220640 39 H 6.658915 8.728237 4.893579 3.488466 7.534139 40 H 5.153707 7.237708 2.520647 5.648570 6.247319 41 H 4.114008 4.384566 4.988237 10.816156 4.448942 42 H 7.011317 6.010288 8.300432 14.993497 6.949069 43 H 6.632548 5.939057 7.431601 14.704155 6.858796 44 H 3.263232 3.972659 4.035514 10.906278 4.128666 45 H 2.518331 4.195767 2.731578 9.136700 3.753643 46 H 5.580333 6.866370 2.969325 9.614768 6.580047 47 H 6.621918 7.852561 3.465314 10.531949 7.697604 48 H 6.029981 6.830426 4.170187 11.310357 6.892926 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338071 1.550160 0.000000 14 C 4.755473 2.547807 1.560030 0.000000 15 C 5.826345 3.914166 2.550839 1.534582 0.000000 16 C 5.434275 2.956687 2.519003 1.506615 2.483366 17 C 7.215589 4.762395 4.811289 3.914167 4.678165 18 C 6.677829 4.354934 4.269539 3.669996 4.344954 19 C 10.407985 8.932888 8.939014 8.923497 9.256132 20 C 7.403263 5.333055 5.288332 4.936957 5.476340 21 C 8.391758 6.365254 6.524818 6.143526 6.766179 22 C 9.277822 7.445293 7.594953 7.343099 7.880515 23 C 9.278847 7.635965 7.630135 7.537695 7.919472 24 C 8.396302 6.804136 6.609830 6.600676 6.860253 25 C 7.412662 5.607016 5.352732 5.237714 5.549543 26 C 3.204909 2.506328 1.524002 2.531157 3.007157 27 C 3.587842 3.567805 2.536759 3.624013 3.676452 28 C 4.217580 4.697862 3.806901 4.769330 4.685514 29 C 4.521858 5.053486 4.347886 5.121483 5.139299 30 C 4.218850 4.367514 3.843107 4.414574 4.681714 31 C 3.563527 3.090533 2.553902 3.112149 3.644764 32 H 3.131930 4.459646 5.181404 6.616776 7.566017 33 H 1.081521 2.857832 3.534894 4.811594 5.839042 34 H 4.335972 2.641040 1.931136 2.514714 3.078150 35 H 4.880567 2.763634 2.165414 1.093049 2.160093 36 H 8.138667 5.719220 5.869305 4.950120 5.679229 37 H 8.627224 6.511623 6.807026 6.303955 7.043398 38 H 10.116572 8.304758 8.554905 8.274610 8.861815 39 H 8.651065 7.269170 6.959499 7.081220 7.203034 40 H 6.859485 5.126893 4.641015 4.613291 4.772051 41 H 3.896882 3.818954 2.739077 3.875388 3.820021 42 H 5.345474 6.098432 5.430804 6.173393 6.108633 43 H 4.874331 5.044111 4.688132 5.085061 5.398931 44 H 2.738730 1.091277 2.188682 2.812187 4.235757 45 H 3.312568 1.091479 2.178692 2.764586 4.187953 46 H 5.997287 4.197185 2.769113 2.164535 1.091942 47 H 6.785934 4.711034 3.502245 2.169953 1.092060 48 H 5.787801 4.239954 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609047 5.702500 0.000000 20 C 3.595680 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501997 3.721348 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315578 5.195901 4.264230 1.438281 2.790013 24 C 5.539747 4.939032 3.765011 2.455297 2.420997 25 C 4.155516 3.758543 2.487135 3.722535 1.400321 26 C 3.861076 6.236516 5.759897 10.323090 6.779291 27 C 4.887445 7.253949 6.587895 10.602168 7.421272 28 C 6.137511 8.538913 7.937880 11.949958 8.802696 29 C 6.574837 8.974075 8.561756 12.972722 9.575970 30 C 5.854056 8.178052 7.946993 12.753253 9.093320 31 C 4.505952 6.812626 6.585396 11.492672 7.752488 32 H 6.796832 8.031539 7.134228 9.002571 7.240032 33 H 5.689137 7.595903 7.198529 11.306424 8.075391 34 H 2.495758 4.251767 3.235770 7.130290 3.835121 35 H 2.120692 4.258425 4.328407 9.804141 5.703488 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817966 2.735485 2.724587 4.588733 2.160623 38 H 6.862043 5.069068 4.649683 2.673029 3.405686 39 H 6.185233 5.879292 4.636429 2.673536 3.405709 40 H 3.775720 4.026670 2.685351 4.598118 2.150419 41 H 4.926013 7.182848 6.340636 9.870755 6.988755 42 H 7.640071 10.040847 9.639953 13.998123 10.649516 43 H 6.487419 8.717755 8.630200 13.626627 9.850535 44 H 3.344531 5.071077 4.942032 9.817124 6.063157 45 H 2.570076 3.922015 3.504012 8.052694 4.427802 46 H 2.756711 4.791888 4.175160 8.555545 5.069936 47 H 2.695441 4.495050 4.396446 9.427548 5.581880 48 H 3.437630 5.711889 5.399766 10.230723 6.521866 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039254 9.088210 9.051453 7.958939 6.743612 27 C 8.741839 9.660644 9.427682 8.221739 7.128764 28 C 10.123714 11.046633 10.796265 9.572121 8.499448 29 C 10.855936 11.877903 11.756406 10.590695 9.437950 30 C 10.305146 11.424354 11.464053 10.394491 9.156311 31 C 8.941871 10.082109 10.177210 9.156425 7.889085 32 H 8.037853 8.492174 8.202535 7.416665 6.901102 33 H 9.087121 10.060681 10.124660 9.229677 8.164000 34 H 5.159258 6.045100 5.876350 4.760308 3.578666 35 H 6.797749 8.069436 8.394882 7.546080 6.169955 36 H 2.925085 4.245389 5.260855 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875675 3.403512 38 H 2.149581 1.084026 2.156413 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392360 2.145561 1.083807 41 H 8.330664 9.134830 8.768145 7.507106 6.515335 42 H 11.935323 12.947743 12.800236 11.615214 10.482617 43 H 11.012032 12.183279 12.308799 11.288489 10.018330 44 H 7.008969 8.169744 8.489899 7.733339 6.498651 45 H 5.362464 6.454228 6.740820 6.028696 4.846011 46 H 6.426857 7.412511 7.281872 6.126453 4.894984 47 H 6.781585 7.935061 8.076531 7.110814 5.798571 48 H 7.826527 8.927435 8.917140 7.806416 6.524475 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469478 6.254169 7.026243 7.080642 33 H 3.040256 3.527253 3.895282 3.877552 3.430223 34 H 3.200040 3.616564 5.002555 5.884002 5.639313 35 H 2.742174 4.021553 4.969121 5.020731 4.064972 36 H 7.287507 8.327874 9.606335 10.008017 9.165477 37 H 8.326393 9.167663 10.531411 11.147405 10.472929 38 H 10.061822 10.679223 12.065365 12.865154 12.364985 39 H 8.196486 8.277243 9.579753 10.692861 10.636825 40 H 5.934686 6.204113 7.555369 8.545935 8.357400 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744273 3.987371 4.914038 4.965443 4.031952 45 H 3.457135 4.471223 5.688212 6.113004 5.416579 46 H 3.348280 3.695848 4.802804 5.519173 5.292195 47 H 4.008168 4.731924 5.658274 5.991893 5.437161 48 H 2.668166 3.178415 3.940007 4.283147 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434889 4.950631 4.913441 0.000000 35 H 2.795590 7.125435 4.725420 3.519425 0.000000 36 H 7.804246 8.852223 8.521335 5.292188 5.201299 37 H 9.091293 8.502379 9.252775 5.687977 6.804486 38 H 11.009244 9.259734 10.901140 7.068893 8.938578 39 H 9.471185 7.452975 9.514853 5.040371 8.089233 40 H 7.146314 6.509053 7.576614 2.788362 5.628599 41 H 3.371774 5.127265 4.112856 3.184803 4.515874 42 H 3.388295 7.785673 4.639515 6.936891 6.027642 43 H 2.134418 7.874709 3.947429 6.557148 4.532975 44 H 2.797416 5.164554 2.698694 3.628778 2.582699 45 H 4.098321 4.601374 3.800512 2.523097 3.094035 46 H 4.289826 7.314874 6.172593 2.630076 3.062831 47 H 4.443122 8.542940 6.760332 3.901361 2.515375 48 H 3.113506 7.776559 5.645934 3.729983 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305746 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293379 4.959749 4.301511 0.000000 40 H 4.752435 4.297734 4.959515 2.479670 0.000000 41 H 8.259617 8.869234 10.176413 7.457847 5.543151 42 H 11.070226 12.230502 13.939292 11.678482 9.571309 43 H 9.653187 11.093993 13.090609 11.585170 9.263831 44 H 5.957445 7.007622 8.972118 8.262146 6.071194 45 H 4.828114 5.471272 7.275502 6.601074 4.537839 46 H 5.804968 6.862487 8.439950 6.354582 4.009904 47 H 5.388667 6.970197 8.868748 7.527467 5.132519 48 H 6.710753 8.106129 9.919307 8.072147 5.681443 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481401 5.962654 4.503881 0.000000 45 H 4.552242 7.168351 6.065376 1.778309 0.000000 46 H 3.524327 6.482480 6.128974 4.755612 4.375886 47 H 4.897002 6.912710 6.021867 4.917778 4.847729 48 H 3.518090 5.185995 4.624896 4.443379 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360637 0.0722583 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112911820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000063 0.000036 -0.000035 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3331 932. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 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 -0.000000149 -0.000003371 -0.000001573 2 9 -0.000000934 -0.000001411 -0.000000254 3 9 0.000001292 0.000003253 0.000001014 4 8 0.000000543 0.000001035 0.000000055 5 7 -0.000001691 0.000000709 0.000001020 6 7 -0.000002170 0.000001036 0.000000732 7 7 -0.000002783 0.000001746 0.000001276 8 7 0.000000349 -0.000000933 -0.000000374 9 7 0.000001218 0.000001236 0.000000174 10 6 -0.000003323 0.000003151 0.000002879 11 6 -0.000002988 0.000001850 0.000001892 12 6 -0.000001933 -0.000000334 0.000000369 13 6 0.000000077 0.000000072 -0.000000232 14 6 0.000000484 -0.000001211 -0.000000700 15 6 0.000002148 -0.000000898 -0.000001052 16 6 0.000000761 -0.000001563 -0.000000978 17 6 0.000000370 -0.000002933 -0.000001522 18 6 0.000000461 -0.000001863 -0.000000568 19 6 0.000001126 0.000000704 -0.000000054 20 6 0.000000720 -0.000001097 -0.000000834 21 6 0.000000169 -0.000001785 -0.000000856 22 6 0.000000434 -0.000001149 -0.000000622 23 6 0.000000857 0.000000153 -0.000000398 24 6 0.000001496 0.000000614 0.000000252 25 6 0.000000963 0.000000327 -0.000000214 26 6 -0.000000121 0.000000464 0.000000352 27 6 0.000000666 0.000001737 0.000000449 28 6 0.000000621 0.000002124 0.000000926 29 6 0.000000275 0.000001345 0.000000485 30 6 -0.000000369 0.000000242 0.000000161 31 6 -0.000000456 -0.000000159 0.000000245 32 1 -0.000003027 0.000003184 0.000002264 33 1 -0.000002791 0.000000847 0.000001239 34 1 0.000000542 0.000000529 0.000000274 35 1 0.000000142 -0.000001739 -0.000000855 36 1 -0.000000064 -0.000003575 -0.000001650 37 1 -0.000000427 -0.000002612 -0.000001007 38 1 -0.000000086 -0.000001557 -0.000000680 39 1 0.000001874 0.000001680 0.000000146 40 1 0.000001649 0.000000571 -0.000000239 41 1 0.000001021 0.000002260 0.000000646 42 1 0.000000242 0.000001782 0.000000704 43 1 -0.000000734 -0.000000393 0.000000036 44 1 -0.000002048 -0.000000910 0.000000112 45 1 -0.000001509 -0.000000636 0.000000208 46 1 0.000002476 -0.000000178 -0.000000841 47 1 0.000002477 -0.000001758 -0.000001530 48 1 0.000002150 -0.000000584 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000107 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 6.78D-11 DEPred=-9.04D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.18716299D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57141 0.42859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 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-0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 0.00000 -0.00000 -0.00000 -0.00000 -0.02020 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.879679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.944652 6.662059 2 9 0 -2.015814 10.801261 2.890758 3 9 0 2.345758 9.537579 -0.061184 4 8 0 1.107316 8.410646 4.436707 5 7 0 1.135631 11.166861 5.059065 6 7 0 2.179988 10.896521 5.867476 7 7 0 2.709434 12.546127 4.417472 8 7 0 -0.482217 7.355784 6.490058 9 7 0 3.711436 4.228783 12.043192 10 6 0 3.096568 11.747788 5.447573 11 6 0 1.470224 12.146304 4.199425 12 6 0 -0.086485 10.391528 5.136528 13 6 0 -0.045266 9.172138 4.180294 14 6 0 -1.329626 8.305966 4.364295 15 6 0 -1.301503 7.077253 3.445373 16 6 0 -1.462132 7.859058 5.796987 17 6 0 -2.194838 7.254649 8.034014 18 6 0 -0.875706 7.013224 7.768947 19 6 0 2.937639 4.701788 11.323406 20 6 0 0.107759 6.425899 8.697059 21 6 0 -0.142596 6.375367 10.074522 22 6 0 0.779798 5.807982 10.939366 23 6 0 1.975765 5.288771 10.429592 24 6 0 2.242250 5.341726 9.057265 25 6 0 1.310309 5.908190 8.200320 26 6 0 0.058551 9.665422 2.742075 27 6 0 1.172730 9.356791 1.962743 28 6 0 1.261842 9.847917 0.669271 29 6 0 0.281024 10.645944 0.102851 30 6 0 -0.835393 10.960033 0.871427 31 6 0 -0.924256 10.467935 2.162696 32 1 0 4.075214 11.799049 5.903075 33 1 0 0.787059 12.529982 3.453929 34 1 0 0.981008 7.981529 5.302121 35 1 0 -2.195638 8.925342 4.117005 36 1 0 -2.751459 7.049471 8.936307 37 1 0 -1.056443 6.797174 10.478934 38 1 0 0.584962 5.771951 12.005130 39 1 0 3.171329 4.938386 8.670633 40 1 0 1.505934 5.946903 7.135018 41 1 0 1.964476 8.741320 2.369801 42 1 0 0.393647 11.009087 -0.911524 43 1 0 -1.635859 11.580318 0.485803 44 1 0 -0.933764 11.037848 4.901423 45 1 0 -0.172735 10.050798 6.169868 46 1 0 -0.412612 6.478402 3.654148 47 1 0 -2.188506 6.461712 3.609476 48 1 0 -1.281061 7.383844 2.397181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824964 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662366 4.225984 4.799452 0.000000 5 N 5.454525 3.842763 5.507805 2.825748 0.000000 6 N 5.982999 5.145354 6.084670 3.062237 1.348069 7 N 7.641297 5.263400 5.407585 4.435014 2.188806 8 N 2.555611 5.213271 7.461665 2.802785 4.380580 9 N 9.344183 12.639854 13.287750 9.062452 10.175938 10 C 7.256613 5.793933 5.982904 4.014410 2.081751 11 C 6.585805 3.959066 5.071962 3.760737 1.345452 12 C 4.073006 2.988925 5.801831 2.416362 1.449382 13 C 4.022395 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883042 2.440264 3.839912 15 C 3.722951 3.832241 5.625980 2.926276 5.026780 16 C 1.734530 4.172444 7.185793 2.959168 4.270183 17 C 1.717148 6.250087 9.558295 5.018084 5.936981 18 C 2.539682 6.280589 8.835222 4.121771 5.351789 19 C 8.189205 11.526049 12.383218 8.033202 9.180761 20 C 3.984725 7.574067 9.560231 4.805095 6.063683 21 C 4.697108 8.643145 10.905230 6.122875 7.053162 22 C 6.072069 9.875645 11.720675 7.011826 7.963802 23 C 6.755771 10.156489 11.324560 6.812854 8.006268 24 C 6.293483 9.271646 10.038028 5.661793 7.151391 25 C 4.977497 7.949634 9.082790 4.524188 6.127937 26 C 5.240011 2.369646 3.620210 2.355027 2.963590 27 C 6.417385 3.621397 2.346265 2.649522 3.586773 28 C 7.575361 4.072701 1.343409 4.035245 4.585394 29 C 7.800291 3.615524 2.349150 4.945869 5.056260 30 C 6.866665 2.344419 3.607334 4.794238 4.632929 31 C 5.546902 1.353764 4.062536 3.678430 3.622236 32 H 8.060418 6.868061 6.608907 4.737080 3.123005 33 H 6.736546 3.340918 4.872375 4.247039 2.134494 34 H 4.172147 4.769329 5.748815 0.974185 3.198331 35 H 2.833382 2.248352 6.201320 3.358069 4.124226 36 H 2.453231 7.153024 10.636124 6.081886 6.862607 37 H 4.418212 8.633280 11.409596 6.617678 7.298927 38 H 6.771839 10.729854 12.762299 8.032222 8.812270 39 H 7.120622 9.730709 9.903472 5.851740 7.482071 40 H 4.918027 7.347193 8.086011 3.675569 5.629802 41 H 6.583251 4.511924 2.586328 2.261894 3.715155 42 H 8.832762 4.506222 2.588272 5.988722 6.018585 43 H 7.288743 2.556385 4.508353 5.760336 5.363472 44 H 4.097062 2.295556 6.134617 3.359190 2.079397 45 H 3.530476 3.835713 6.740342 2.707855 2.047267 46 H 4.207425 4.673343 5.547149 2.579952 5.133469 47 H 3.481002 4.402052 6.595018 3.917282 5.940507 48 H 4.618762 3.530186 4.882207 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473451 6.435986 0.000000 9 N 9.216482 11.328452 7.629033 0.000000 10 C 1.319505 1.359532 5.760571 10.020763 0.000000 11 C 2.201843 1.320244 5.657571 11.368150 2.088464 12 C 2.434379 3.602291 3.347296 10.005280 3.473905 13 C 3.282047 4.362158 2.970704 10.018719 4.255712 14 C 4.613883 5.856262 2.477866 10.049935 5.710589 15 C 5.707378 6.851362 3.165267 10.352093 6.720545 16 C 4.743014 6.424456 1.301486 8.885931 6.002171 17 C 6.090666 8.070377 2.308050 7.753286 7.407897 18 C 5.294606 7.395852 1.381209 6.860332 6.601805 19 C 8.289507 10.453595 6.488479 1.157837 9.175880 20 C 5.682177 7.908272 2.466498 5.386131 6.914813 21 C 6.598066 8.843900 3.731614 4.830843 7.795111 22 C 7.319688 9.573985 4.876957 3.508105 8.414779 23 C 7.231976 9.452676 5.082730 2.596118 8.233809 24 C 6.405808 8.581919 4.250846 3.508976 7.402524 25 C 5.575119 7.767219 2.869438 4.832544 6.698451 26 C 3.972937 4.258239 4.435565 11.375913 4.570067 27 C 4.316512 4.308018 5.219144 11.591245 4.643497 28 C 5.381811 4.839924 6.567651 12.920575 5.459661 29 C 6.074516 5.303190 7.225241 13.982826 6.140635 30 C 5.835843 5.258891 6.684637 13.812738 6.084570 31 C 4.852361 4.754640 5.348546 12.571430 5.347473 32 H 2.099454 2.151859 6.391974 9.754092 1.080675 33 H 3.230116 2.150396 6.132003 12.297858 3.149647 34 H 3.202242 4.960404 1.985896 8.184154 4.322205 35 H 5.108404 6.104104 3.321251 10.944205 6.143619 36 H 6.966827 8.969640 3.350734 7.705714 8.273141 37 H 6.967402 9.163712 4.068527 5.637039 8.189669 38 H 8.153289 10.391121 5.836387 3.486783 9.220647 39 H 6.658815 8.728141 4.893579 3.488468 7.534033 40 H 5.153614 7.237626 2.520647 5.648570 6.247228 41 H 4.114008 4.384572 4.988239 10.816161 4.448951 42 H 7.011314 6.010288 8.300432 14.993495 6.949070 43 H 6.632545 5.939055 7.431599 14.704144 6.858795 44 H 3.263231 3.972657 4.035499 10.906242 4.128664 45 H 2.518331 4.195766 2.731557 9.136661 3.753641 46 H 5.580338 6.866376 2.969349 9.614812 6.580057 47 H 6.621921 7.852565 3.465334 10.531991 7.697610 48 H 6.029984 6.830431 4.170202 11.310392 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956690 2.519005 1.506616 2.483366 17 C 7.215610 4.762414 4.811298 3.914166 4.678156 18 C 6.677828 4.354933 4.269541 3.669998 4.344962 19 C 10.407940 8.932856 8.939005 8.923502 9.256163 20 C 7.403246 5.333041 5.288329 4.936960 5.476357 21 C 8.391762 6.365256 6.524824 6.143529 6.766190 22 C 9.277813 7.445285 7.594955 7.343103 7.880533 23 C 9.278810 7.635937 7.630127 7.537699 7.919500 24 C 8.396243 6.804093 6.609813 6.600680 6.860289 25 C 7.412611 5.606976 5.352715 5.237717 5.549576 26 C 3.204912 2.506327 1.524001 2.531157 3.007157 27 C 3.587845 3.567803 2.536758 3.624013 3.676454 28 C 4.217581 4.697860 3.806900 4.769331 4.685516 29 C 4.521857 5.053483 4.347885 5.121483 5.139299 30 C 4.218849 4.367511 3.843107 4.414574 4.681713 31 C 3.563527 3.090530 2.553902 3.112149 3.644763 32 H 3.131930 4.459647 5.181408 6.616780 7.566025 33 H 1.081521 2.857832 3.534895 4.811593 5.839042 34 H 4.335968 2.641034 1.931135 2.514718 3.078162 35 H 4.880566 2.763631 2.165413 1.093049 2.160093 36 H 8.138694 5.719244 5.869315 4.950119 5.679216 37 H 8.627252 6.511644 6.807041 6.303959 7.043400 38 H 10.116575 8.304759 8.554912 8.274614 8.861828 39 H 8.650984 7.269113 6.959474 7.081224 7.203077 40 H 6.859413 5.126837 4.640987 4.613294 4.772093 41 H 3.896886 3.818953 2.739077 3.875389 3.820024 42 H 5.345473 6.098429 5.430804 6.173394 6.108633 43 H 4.874328 5.044108 4.688131 5.085062 5.398929 44 H 2.738728 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764586 4.187954 46 H 5.997292 4.197186 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502245 2.169953 1.092060 48 H 5.787804 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024649 2.501997 3.721348 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939034 3.765012 2.455297 2.420997 25 C 4.155517 3.758545 2.487136 3.722536 1.400320 26 C 3.861077 6.236522 5.759899 10.323084 6.779290 27 C 4.887446 7.253954 6.587899 10.602168 7.421274 28 C 6.137513 8.538918 7.937884 11.949960 8.802699 29 C 6.574839 8.974080 8.561759 12.972719 9.575971 30 C 5.854057 8.178057 7.946994 12.753246 9.093318 31 C 4.505954 6.812632 6.585396 11.492663 7.752485 32 H 6.796836 8.031564 7.134229 9.002510 7.240013 33 H 5.689139 7.595921 7.198527 11.306382 8.075376 34 H 2.495761 4.251775 3.235775 7.130286 3.835122 35 H 2.120691 4.258424 4.328406 9.804140 5.703486 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817968 2.735482 2.724587 4.588733 2.160623 38 H 6.862044 5.069067 4.649683 2.673029 3.405687 39 H 6.185234 5.879294 4.636430 2.673536 3.405709 40 H 3.775722 4.026674 2.685352 4.598118 2.150419 41 H 4.926015 7.182853 6.340641 9.870760 6.988760 42 H 7.640072 10.040852 9.639956 13.998122 10.649517 43 H 6.487421 8.717761 8.630201 13.626617 9.850531 44 H 3.344535 5.071098 4.942031 9.817092 6.063143 45 H 2.570080 3.922039 3.504009 8.052657 4.427784 46 H 2.756712 4.791880 4.175172 8.555586 5.069960 47 H 2.695440 4.495033 4.396454 9.427587 5.581900 48 H 3.437629 5.711880 5.399773 10.230755 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039260 9.088214 9.051448 7.958926 6.743600 27 C 8.741850 9.660653 9.427683 8.221731 7.128755 28 C 10.123725 11.046642 10.796267 9.572115 8.499441 29 C 10.855943 11.877908 11.756404 10.590687 9.437942 30 C 10.305149 11.424355 11.464046 10.394479 9.156300 31 C 8.941873 10.082108 10.177202 9.156410 7.889072 32 H 8.037862 8.492166 8.202485 7.416582 6.901033 33 H 9.087123 10.060671 10.124625 9.229624 8.163954 34 H 5.159269 6.045108 5.876347 4.760294 3.578650 35 H 6.797747 8.069434 8.394880 7.546079 6.169954 36 H 2.925084 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330679 9.134844 8.768150 7.507101 6.515329 42 H 11.935331 12.947749 12.800235 11.615208 10.482610 43 H 11.012033 12.183277 12.308791 11.288476 10.018319 44 H 7.008968 8.169734 8.489871 7.733297 6.498614 45 H 5.362465 6.454217 6.740787 6.028646 4.845963 46 H 6.426875 7.412537 7.281910 6.126499 4.895026 47 H 6.781594 7.935079 8.076566 7.110862 5.798615 48 H 7.826538 8.927453 8.917168 7.806451 6.524506 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469484 6.254173 7.026246 7.080643 33 H 3.040257 3.527253 3.895280 3.877550 3.430220 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020732 4.064974 36 H 7.287514 8.327879 9.606340 10.008022 9.165483 37 H 8.326407 9.167681 10.531428 11.147419 10.472940 38 H 10.061829 10.679236 12.065379 12.865163 12.364989 39 H 8.196466 8.277227 9.579740 10.692846 10.636807 40 H 5.934665 6.204095 7.555354 8.545921 8.357384 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987368 4.914034 4.965439 4.031947 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348279 3.695847 4.802804 5.519171 5.292192 47 H 4.008168 4.731926 5.658277 5.991894 5.437161 48 H 2.668166 3.178419 3.940010 4.283147 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974545 4.164678 0.000000 34 H 4.434888 4.950628 4.913435 0.000000 35 H 2.795591 7.125435 4.725418 3.519427 0.000000 36 H 7.804253 8.852257 8.521359 5.292197 5.201298 37 H 9.091303 8.502421 9.252799 5.687997 6.804484 38 H 11.009247 9.259743 10.901140 7.068905 8.938575 39 H 9.471165 7.452857 9.514781 5.040347 8.089232 40 H 7.146296 6.508956 7.576551 2.788326 5.628600 41 H 3.371775 5.127275 4.112858 3.184805 4.515875 42 H 3.388295 7.785675 4.639512 6.936892 6.027644 43 H 2.134419 7.874708 3.947425 6.557148 4.532976 44 H 2.797412 5.164552 2.698690 3.628773 2.582696 45 H 4.098319 4.601373 3.800510 2.523090 3.094032 46 H 4.289823 7.314885 6.172594 2.630092 3.062831 47 H 4.443121 8.542948 6.760331 3.901373 2.515375 48 H 3.113504 7.776568 5.645934 3.729995 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869255 10.176432 7.457833 5.543132 42 H 11.070231 12.230515 13.939302 11.678469 9.571297 43 H 9.653193 11.094001 13.090609 11.585152 9.263816 44 H 5.957470 7.007639 8.972116 8.262092 6.071145 45 H 4.828143 5.471295 7.275501 6.601011 4.537775 46 H 5.804957 6.862495 8.439972 6.354636 4.009958 47 H 5.388645 6.970190 8.868759 7.527526 5.132578 48 H 6.710741 8.106132 9.919321 8.072189 5.681482 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524328 6.482478 6.128971 4.755612 4.375889 47 H 4.897005 6.912711 6.021867 4.917777 4.847729 48 H 3.518096 5.185996 4.624893 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113827810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000024 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2940 2764. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 -0.000003184 -0.000001410 2 9 -0.000001076 -0.000001362 -0.000000281 3 9 0.000001226 0.000003270 0.000001080 4 8 0.000000479 0.000001001 0.000000247 5 7 -0.000002207 0.000000776 0.000001002 6 7 -0.000002311 0.000001571 0.000001430 7 7 -0.000003195 0.000002473 0.000002030 8 7 0.000000557 -0.000001010 -0.000000636 9 7 0.000001224 0.000001189 0.000000123 10 6 -0.000002786 0.000002362 0.000001876 11 6 -0.000002634 0.000001327 0.000001379 12 6 -0.000001594 -0.000000251 0.000000376 13 6 0.000000003 -0.000000041 0.000000077 14 6 0.000000586 -0.000001174 -0.000000710 15 6 0.000002067 -0.000000943 -0.000001072 16 6 0.000000603 -0.000001717 -0.000000819 17 6 0.000000188 -0.000002969 -0.000001340 18 6 0.000000435 -0.000001651 -0.000000908 19 6 0.000001260 0.000000632 0.000000133 20 6 0.000000599 -0.000001076 -0.000000697 21 6 0.000000130 -0.000001673 -0.000000745 22 6 0.000000132 -0.000001007 -0.000000500 23 6 0.000000844 0.000000155 -0.000000302 24 6 0.000001425 0.000000707 -0.000000298 25 6 0.000001234 0.000000120 -0.000000325 26 6 0.000000054 0.000000475 0.000000268 27 6 0.000000619 0.000001691 0.000000560 28 6 0.000000704 0.000002139 0.000000643 29 6 0.000000185 0.000001388 0.000000600 30 6 -0.000000369 0.000000210 0.000000177 31 6 -0.000000369 -0.000000207 -0.000000045 32 1 -0.000003056 0.000003185 0.000002350 33 1 -0.000002762 0.000000921 0.000001269 34 1 0.000000543 0.000000615 0.000000087 35 1 0.000000153 -0.000001866 -0.000000857 36 1 -0.000000069 -0.000003651 -0.000001592 37 1 -0.000000403 -0.000002568 -0.000000997 38 1 -0.000000088 -0.000001533 -0.000000639 39 1 0.000001932 0.000001600 0.000000132 40 1 0.000001631 0.000000553 -0.000000218 41 1 0.000001015 0.000002271 0.000000699 42 1 0.000000270 0.000001770 0.000000703 43 1 -0.000000770 -0.000000406 0.000000062 44 1 -0.000001968 -0.000000986 0.000000220 45 1 -0.000001619 -0.000000640 0.000000173 46 1 0.000002492 -0.000000156 -0.000000839 47 1 0.000002536 -0.000001730 -0.000001535 48 1 0.000002183 -0.000000599 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001379 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 0.000000040 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= -6.28D-11 DEPred=-4.88D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.10719444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 -0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A42 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22662 -0.00000 0.00000 0.00001 0.00001 1.22662 D6 -0.89397 0.00000 0.00000 0.00001 0.00001 -0.89396 D7 -2.99174 -0.00000 0.00000 0.00001 0.00001 -2.99173 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 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0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.017794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963093 7.944678 6.662068 2 9 0 -2.015819 10.801250 2.890748 3 9 0 2.345769 9.537584 -0.061176 4 8 0 1.107321 8.410660 4.436715 5 7 0 1.135616 11.166875 5.059067 6 7 0 2.179971 10.896542 5.867482 7 7 0 2.709415 12.546146 4.417474 8 7 0 -0.482215 7.355778 6.490057 9 7 0 3.711427 4.228745 12.043179 10 6 0 3.096550 11.747810 5.447578 11 6 0 1.470208 12.146316 4.199425 12 6 0 -0.086495 10.391536 5.136527 13 6 0 -0.045265 9.172143 4.180296 14 6 0 -1.329620 8.305963 4.364294 15 6 0 -1.301484 7.077247 3.445378 16 6 0 -1.462127 7.859060 5.796988 17 6 0 -2.194828 7.254673 8.034022 18 6 0 -0.875701 7.013231 7.768949 19 6 0 2.937632 4.701759 11.323397 20 6 0 0.107761 6.425897 8.697059 21 6 0 -0.142579 6.375393 10.074526 22 6 0 0.779813 5.807999 10.939367 23 6 0 1.975762 5.288752 10.429586 24 6 0 2.242230 5.341680 9.057254 25 6 0 1.310293 5.908153 8.200313 26 6 0 0.058553 9.665424 2.742075 27 6 0 1.172737 9.356797 1.962748 28 6 0 1.261849 9.847918 0.669274 29 6 0 0.281028 10.645937 0.102849 30 6 0 -0.835394 10.960021 0.871419 31 6 0 -0.924257 10.467928 2.162690 32 1 0 4.075195 11.799076 5.903083 33 1 0 0.787043 12.529990 3.453926 34 1 0 0.981011 7.981539 5.302126 35 1 0 -2.195636 8.925332 4.116999 36 1 0 -2.751447 7.049504 8.936319 37 1 0 -1.056410 6.797229 10.478942 38 1 0 0.584989 5.771989 12.005134 39 1 0 3.171295 4.938312 8.670618 40 1 0 1.505905 5.946845 7.135007 41 1 0 1.964485 8.741332 2.369811 42 1 0 0.393652 11.009076 -0.911528 43 1 0 -1.635862 11.580299 0.485791 44 1 0 -0.933777 11.037850 4.901416 45 1 0 -0.172748 10.050808 6.169867 46 1 0 -0.412590 6.478402 3.654159 47 1 0 -2.188483 6.461699 3.609480 48 1 0 -1.281040 7.383833 2.397184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824955 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662361 4.225984 4.799452 0.000000 5 N 5.454502 3.842765 5.507808 2.825747 0.000000 6 N 5.982975 5.145356 6.084673 3.062235 1.348069 7 N 7.641273 5.263402 5.407586 4.435010 2.188806 8 N 2.555611 5.213275 7.461664 2.802786 4.380590 9 N 9.344182 12.639864 13.287747 9.062454 10.175965 10 C 7.256589 5.793935 5.982904 4.014405 2.081751 11 C 6.585783 3.959069 5.071963 3.760734 1.345452 12 C 4.072985 2.988926 5.801833 2.416362 1.449382 13 C 4.022386 2.863565 4.882691 1.405013 2.479047 14 C 2.842274 2.978030 5.883041 2.440264 3.839912 15 C 3.722966 3.832243 5.625979 2.926275 5.026780 16 C 1.734529 4.172443 7.185792 2.959167 4.270180 17 C 1.717148 6.250082 9.558292 5.018079 5.936965 18 C 2.539682 6.280590 8.835219 4.121768 5.351787 19 C 8.189204 11.526059 12.383215 8.033204 9.180785 20 C 3.984725 7.574071 9.560228 4.805095 6.063691 21 C 4.697108 8.643142 10.905218 6.122865 7.053149 22 C 6.072070 9.875646 11.720664 7.011818 7.963798 23 C 6.755770 10.156497 11.324557 6.812856 8.006288 24 C 6.293482 9.271661 10.038033 5.661806 7.151433 25 C 4.977495 7.949648 9.082796 4.524203 6.127977 26 C 5.240005 2.369647 3.620210 2.355026 2.963591 27 C 6.417381 3.621397 2.346265 2.649522 3.586775 28 C 7.575357 4.072701 1.343409 4.035245 4.585397 29 C 7.800287 3.615523 2.349150 4.945869 5.056264 30 C 6.866659 2.344419 3.607334 4.794238 4.632933 31 C 5.546895 1.353765 4.062536 3.678430 3.622238 32 H 8.060394 6.868062 6.608907 4.737075 3.123005 33 H 6.736526 3.340921 4.872377 4.247038 2.134494 34 H 4.172141 4.769330 5.748813 0.974185 3.198335 35 H 2.833381 2.248353 6.201319 3.358069 4.124227 36 H 2.453232 7.153019 10.636121 6.081881 6.862586 37 H 4.418213 8.633270 11.409578 6.617658 7.298893 38 H 6.771840 10.729851 12.762284 8.032209 8.812254 39 H 7.120620 9.730730 9.903485 5.851762 7.482131 40 H 4.918023 7.347212 8.086027 3.675600 5.629863 41 H 6.583248 4.511924 2.586329 2.261894 3.715155 42 H 8.832758 4.506222 2.588271 5.988722 6.018589 43 H 7.288737 2.556384 4.508353 5.760336 5.363475 44 H 4.097039 2.295557 6.134619 3.359190 2.079397 45 H 3.530449 3.835713 6.740343 2.707855 2.047267 46 H 4.207439 4.673344 5.547149 2.579950 5.133467 47 H 3.481025 4.402055 6.595016 3.917281 5.940507 48 H 4.618775 3.530190 4.882205 3.304289 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473460 6.435993 0.000000 9 N 9.216513 11.328484 7.629033 0.000000 10 C 1.319505 1.359532 5.760578 10.020797 0.000000 11 C 2.201843 1.320244 5.657579 11.368178 2.088464 12 C 2.434378 3.602291 3.347306 10.005301 3.473904 13 C 3.282046 4.362156 2.970708 10.018726 4.255710 14 C 4.613882 5.856261 2.477864 10.049932 5.710587 15 C 5.707376 6.851361 3.165257 10.352074 6.720541 16 C 4.743010 6.424453 1.301486 8.885930 6.002166 17 C 6.090648 8.070360 2.308051 7.753285 7.407879 18 C 5.294604 7.395850 1.381209 6.860331 6.601802 19 C 8.289536 10.453624 6.488478 1.157837 9.175911 20 C 5.682185 7.908280 2.466497 5.386131 6.914820 21 C 6.598049 8.843884 3.731612 4.830844 7.795092 22 C 7.319681 9.573979 4.876956 3.508105 8.414771 23 C 7.231999 9.452698 5.082730 2.596118 8.233833 24 C 6.405859 8.581966 4.250847 3.508976 7.402576 25 C 5.575166 7.767262 2.869439 4.832544 6.698497 26 C 3.972937 4.258238 4.435567 11.375917 4.570066 27 C 4.316513 4.308017 5.219144 11.591245 4.643495 28 C 5.381814 4.839926 6.567650 12.920575 5.459662 29 C 6.074519 5.303193 7.225241 13.982828 6.140637 30 C 5.835846 5.258894 6.684638 13.812743 6.084573 31 C 4.852363 4.754642 5.348549 12.571437 5.347474 32 H 2.099454 2.151859 6.391981 9.754129 1.080675 33 H 3.230116 2.150396 6.132012 12.297884 3.149647 34 H 3.202246 4.960406 1.985897 8.184157 4.322205 35 H 5.108405 6.104105 3.321252 10.944206 6.143619 36 H 6.966804 8.969618 3.350734 7.705712 8.273117 37 H 6.967360 9.163672 4.068524 5.637040 8.189625 38 H 8.153268 10.391100 5.836385 3.486784 9.220624 39 H 6.658889 8.728213 4.893580 3.488467 7.534112 40 H 5.153688 7.237693 2.520650 5.648570 6.247301 41 H 4.114008 4.384570 4.988238 10.816159 4.448947 42 H 7.011317 6.010292 8.300432 14.993497 6.949073 43 H 6.632549 5.939059 7.431600 14.704151 6.858798 44 H 3.263232 3.972658 4.035510 10.906265 4.128665 45 H 2.518332 4.195767 2.731570 9.136686 3.753642 46 H 5.580334 6.866373 2.969335 9.614787 6.580051 47 H 6.621918 7.852563 3.465321 10.531966 7.697607 48 H 6.029982 6.830430 4.170193 11.310372 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434276 2.956688 2.519004 1.506615 2.483366 17 C 7.215595 4.762401 4.811292 3.914167 4.678162 18 C 6.677826 4.354933 4.269539 3.669997 4.344958 19 C 10.407965 8.932876 8.939010 8.923499 9.256146 20 C 7.403254 5.333049 5.288330 4.936959 5.476347 21 C 8.391749 6.365248 6.524817 6.143526 6.766185 22 C 9.277808 7.445284 7.594950 7.343100 7.880524 23 C 9.278830 7.635954 7.630132 7.537697 7.919484 24 C 8.396285 6.804125 6.609827 6.600679 6.860267 25 C 7.412649 5.607007 5.352729 5.237716 5.549555 26 C 3.204912 2.506327 1.524002 2.531157 3.007158 27 C 3.587845 3.567804 2.536758 3.624013 3.676453 28 C 4.217583 4.697861 3.806900 4.769331 4.685515 29 C 4.521861 5.053485 4.347885 5.121483 5.139299 30 C 4.218852 4.367513 3.843107 4.414574 4.681713 31 C 3.563529 3.090532 2.553902 3.112149 3.644764 32 H 3.131930 4.459646 5.181405 6.616777 7.566021 33 H 1.081521 2.857832 3.534895 4.811594 5.839043 34 H 4.335970 2.641038 1.931136 2.514716 3.078156 35 H 4.880568 2.763632 2.165414 1.093049 2.160093 36 H 8.138675 5.719227 5.869308 4.950120 5.679225 37 H 8.627217 6.511619 6.807025 6.303954 7.043401 38 H 10.116558 8.304749 8.554903 8.274610 8.861822 39 H 8.651046 7.269158 6.959496 7.081224 7.203050 40 H 6.859473 5.126884 4.641013 4.613295 4.772065 41 H 3.896885 3.818954 2.739077 3.875389 3.820023 42 H 5.345477 6.098431 5.430804 6.173393 6.108633 43 H 4.874333 5.044109 4.688131 5.085062 5.398930 44 H 2.738728 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187953 46 H 5.997290 4.197185 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502245 2.169953 1.092060 48 H 5.787804 4.239954 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501997 3.721348 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539748 4.939032 3.765011 2.455297 2.420997 25 C 4.155517 3.758543 2.487135 3.722536 1.400321 26 C 3.861076 6.236518 5.759898 10.323088 6.779291 27 C 4.887445 7.253951 6.587897 10.602169 7.421273 28 C 6.137512 8.538915 7.937882 11.949960 8.802697 29 C 6.574838 8.974077 8.561757 12.972721 9.575970 30 C 5.854057 8.178053 7.946993 12.753251 9.093319 31 C 4.505953 6.812628 6.585396 11.492669 7.752487 32 H 6.796832 8.031544 7.134224 9.002542 7.240020 33 H 5.689138 7.595908 7.198526 11.306406 8.075383 34 H 2.495759 4.251770 3.235772 7.130289 3.835121 35 H 2.120692 4.258424 4.328406 9.804141 5.703487 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817965 2.735486 2.724587 4.588733 2.160623 38 H 6.862042 5.069069 4.649683 2.673029 3.405687 39 H 6.185234 5.879291 4.636429 2.673536 3.405709 40 H 3.775722 4.026670 2.685351 4.598118 2.150419 41 H 4.926014 7.182850 6.340638 9.870758 6.988757 42 H 7.640071 10.040849 9.639954 13.998123 10.649516 43 H 6.487420 8.717757 8.630200 13.626623 9.850533 44 H 3.344534 5.071085 4.942032 9.817112 6.063152 45 H 2.570077 3.922022 3.504010 8.052680 4.427794 46 H 2.756712 4.791886 4.175166 8.555563 5.069947 47 H 2.695441 4.495044 4.396449 9.427564 5.581888 48 H 3.437630 5.711886 5.399769 10.230737 6.521873 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039253 9.088208 9.051451 7.958938 6.743611 27 C 8.741840 9.660644 9.427682 8.221740 7.128765 28 C 10.123715 11.046634 10.796266 9.572123 8.499450 29 C 10.855935 11.877902 11.756405 10.590696 9.437951 30 C 10.305143 11.424351 11.464050 10.394490 9.156311 31 C 8.941868 10.082105 10.177207 9.156423 7.889084 32 H 8.037842 8.492156 8.202511 7.416639 6.901082 33 H 9.087112 10.060668 10.124644 9.229662 8.163989 34 H 5.159259 6.045101 5.876349 4.760306 3.578665 35 H 6.797746 8.069434 8.394881 7.546081 6.169956 36 H 2.925087 4.245390 5.260855 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392360 2.145561 1.083807 41 H 8.330667 9.134833 8.768148 7.507108 6.515338 42 H 11.935323 12.947742 12.800236 11.615216 10.482618 43 H 11.012029 12.183275 12.308796 11.288488 10.018329 44 H 7.008963 8.169736 8.489889 7.733329 6.498643 45 H 5.362457 6.454218 6.740807 6.028683 4.846000 46 H 6.426867 7.412524 7.281889 6.126471 4.895000 47 H 6.781592 7.935071 8.076546 7.110831 5.798586 48 H 7.826533 8.927444 8.917152 7.806430 6.524488 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469482 6.254173 7.026248 7.080645 33 H 3.040258 3.527254 3.895283 3.877554 3.430225 34 H 3.200040 3.616565 5.002555 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020731 4.064973 36 H 7.287509 8.327876 9.606336 10.008018 9.165479 37 H 8.326391 9.167664 10.531411 11.147404 10.472926 38 H 10.061820 10.679223 12.065366 12.865152 12.364981 39 H 8.196485 8.277244 9.579756 10.692862 10.636825 40 H 5.934687 6.204115 7.555372 8.545937 8.357401 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987369 4.914035 4.965440 4.031949 45 H 3.457134 4.471223 5.688212 6.113003 5.416578 46 H 3.348280 3.695847 4.802804 5.519172 5.292193 47 H 4.008168 4.731925 5.658276 5.991894 5.437162 48 H 2.668167 3.178418 3.940009 4.283147 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434889 4.950628 4.913438 0.000000 35 H 2.795591 7.125435 4.725420 3.519426 0.000000 36 H 7.804248 8.852231 8.521342 5.292191 5.201298 37 H 9.091289 8.502373 9.252769 5.687979 6.804482 38 H 11.009240 9.259716 10.901126 7.068893 8.938575 39 H 9.471184 7.452944 9.514836 5.040368 8.089235 40 H 7.146315 6.509033 7.576604 2.788359 5.628602 41 H 3.371774 5.127271 4.112858 3.184804 4.515874 42 H 3.388295 7.785678 4.639517 6.936892 6.027643 43 H 2.134418 7.874712 3.947430 6.557148 4.532976 44 H 2.797413 5.164553 2.698691 3.628777 2.582698 45 H 4.098319 4.601374 3.800511 2.523095 3.094032 46 H 4.289825 7.314878 6.172594 2.630083 3.062831 47 H 4.443122 8.542943 6.760333 3.901366 2.515375 48 H 3.113506 7.776564 5.645936 3.729988 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305749 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293378 4.959749 4.301511 0.000000 40 H 4.752433 4.297734 4.959515 2.479670 0.000000 41 H 8.259619 8.869236 10.176416 7.457849 5.543153 42 H 11.070227 12.230500 13.939291 11.678484 9.571312 43 H 9.653189 11.093989 13.090603 11.585169 9.263832 44 H 5.957455 7.007617 8.972109 8.262135 6.071187 45 H 4.828122 5.471267 7.275492 6.601060 4.537828 46 H 5.804965 6.862494 8.439962 6.354602 4.009923 47 H 5.388660 6.970199 8.868757 7.527486 5.132536 48 H 6.710749 8.106132 9.919314 8.072164 5.681458 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962651 4.503878 0.000000 45 H 4.552243 7.168350 6.065374 1.778310 0.000000 46 H 3.524328 6.482478 6.128972 4.755612 4.375887 47 H 4.897004 6.912710 6.021868 4.917778 4.847728 48 H 3.518093 5.185995 4.624895 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360636 0.0722584 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112906051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000006 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2981 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1360 256. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000058 -0.000003282 -0.000001452 2 9 -0.000000888 -0.000001424 -0.000000337 3 9 0.000001277 0.000003261 0.000001021 4 8 0.000000567 0.000001039 0.000000126 5 7 -0.000001811 0.000000814 0.000001147 6 7 -0.000002278 0.000001362 0.000000956 7 7 -0.000002922 0.000002177 0.000001772 8 7 0.000000547 -0.000000904 -0.000000493 9 7 0.000001230 0.000001242 0.000000160 10 6 -0.000003111 0.000002656 0.000002364 11 6 -0.000002890 0.000001425 0.000001575 12 6 -0.000001635 -0.000000220 0.000000373 13 6 -0.000000077 -0.000000010 -0.000000167 14 6 0.000000529 -0.000001207 -0.000000730 15 6 0.000002076 -0.000000857 -0.000001022 16 6 0.000000617 -0.000001684 -0.000000951 17 6 0.000000199 -0.000002958 -0.000001413 18 6 0.000000460 -0.000001771 -0.000000739 19 6 0.000000997 0.000000752 -0.000000133 20 6 0.000000641 -0.000001084 -0.000000712 21 6 0.000000118 -0.000001711 -0.000000833 22 6 0.000000399 -0.000001159 -0.000000629 23 6 0.000000993 0.000000089 -0.000000329 24 6 0.000001473 0.000000672 0.000000194 25 6 0.000001109 0.000000223 -0.000000261 26 6 -0.000000013 0.000000500 0.000000229 27 6 0.000000644 0.000001692 0.000000498 28 6 0.000000675 0.000002075 0.000000855 29 6 0.000000258 0.000001392 0.000000493 30 6 -0.000000399 0.000000225 0.000000241 31 6 -0.000000587 -0.000000156 0.000000201 32 1 -0.000003051 0.000003193 0.000002289 33 1 -0.000002797 0.000000929 0.000001218 34 1 0.000000518 0.000000531 0.000000256 35 1 0.000000169 -0.000001804 -0.000000860 36 1 -0.000000064 -0.000003632 -0.000001633 37 1 -0.000000437 -0.000002627 -0.000000999 38 1 -0.000000123 -0.000001564 -0.000000644 39 1 0.000001892 0.000001683 0.000000127 40 1 0.000001657 0.000000589 -0.000000264 41 1 0.000001012 0.000002263 0.000000664 42 1 0.000000261 0.000001788 0.000000680 43 1 -0.000000750 -0.000000384 0.000000044 44 1 -0.000002059 -0.000000948 0.000000159 45 1 -0.000001567 -0.000000665 0.000000251 46 1 0.000002511 -0.000000190 -0.000000834 47 1 0.000002514 -0.000001741 -0.000001533 48 1 0.000002173 -0.000000588 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000074 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= 7.14D-11 DEPred=-1.02D-11 R=-7.01D+00 Trust test=-7.01D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.19853895D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 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 0.000051 0.000004 NO Predicted change in Energy=-4.339422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.944612 6.662044 2 9 0 -2.015807 10.801276 2.890772 3 9 0 2.345744 9.537578 -0.061193 4 8 0 1.107310 8.410628 4.436695 5 7 0 1.135650 11.166839 5.059066 6 7 0 2.180006 10.896489 5.867473 7 7 0 2.709459 12.546099 4.417477 8 7 0 -0.482220 7.355788 6.490058 9 7 0 3.711451 4.228842 12.043211 10 6 0 3.096590 11.747755 5.447575 11 6 0 1.470246 12.146285 4.199431 12 6 0 -0.086472 10.391516 5.136531 13 6 0 -0.045267 9.172130 4.180290 14 6 0 -1.329634 8.305968 4.364293 15 6 0 -1.301528 7.077262 3.445362 16 6 0 -1.462137 7.859051 5.796982 17 6 0 -2.194850 7.254612 8.033999 18 6 0 -0.875712 7.013212 7.768942 19 6 0 2.937651 4.701835 11.323420 20 6 0 0.107757 6.425900 8.697058 21 6 0 -0.142613 6.375347 10.074517 22 6 0 0.779786 5.807977 10.939366 23 6 0 1.975772 5.288802 10.429601 24 6 0 2.242270 5.341777 9.057277 25 6 0 1.310325 5.908227 8.200328 26 6 0 0.058547 9.665422 2.742074 27 6 0 1.172721 9.356787 1.962736 28 6 0 1.261832 9.847920 0.669267 29 6 0 0.281019 10.645958 0.102856 30 6 0 -0.835393 10.960051 0.871437 31 6 0 -0.924255 10.467946 2.162704 32 1 0 4.075237 11.799008 5.903075 33 1 0 0.787082 12.529969 3.453938 34 1 0 0.981005 7.981516 5.302111 35 1 0 -2.195641 8.925355 4.117013 36 1 0 -2.751475 7.049420 8.936286 37 1 0 -1.056475 6.797127 10.478924 38 1 0 0.584939 5.771930 12.005127 39 1 0 3.171364 4.938465 8.670651 40 1 0 1.505962 5.946955 7.135028 41 1 0 1.964464 8.741307 2.369788 42 1 0 0.393640 11.009106 -0.911517 43 1 0 -1.635855 11.580345 0.485820 44 1 0 -0.933747 11.037845 4.901431 45 1 0 -0.172721 10.050783 6.169870 46 1 0 -0.412642 6.478401 3.654126 47 1 0 -2.188536 6.461727 3.609467 48 1 0 -1.281092 7.383861 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824978 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662374 4.225983 4.799451 0.000000 5 N 5.454556 3.842762 5.507802 2.825748 0.000000 6 N 5.983030 5.145354 6.084669 3.062239 1.348069 7 N 7.641328 5.263400 5.407585 4.435017 2.188806 8 N 2.555611 5.213265 7.461667 2.802783 4.380565 9 N 9.344184 12.639838 13.287755 9.062448 10.175894 10 C 7.256644 5.793934 5.982908 4.014415 2.081750 11 C 6.585836 3.959066 5.071959 3.760738 1.345452 12 C 4.073036 2.988924 5.801830 2.416363 1.449383 13 C 4.022407 2.863564 4.882691 1.405014 2.479047 14 C 2.842271 2.978029 5.883043 2.440265 3.839911 15 C 3.722931 3.832237 5.625982 2.926278 5.026780 16 C 1.734530 4.172445 7.185794 2.959168 4.270185 17 C 1.717148 6.250093 9.558299 5.018091 5.937001 18 C 2.539683 6.280588 8.835226 4.121774 5.351787 19 C 8.189206 11.526035 12.383222 8.033199 9.180720 20 C 3.984725 7.574060 9.560235 4.805096 6.063666 21 C 4.697107 8.643142 10.905240 6.122885 7.053163 22 C 6.072069 9.875639 11.720685 7.011833 7.963791 23 C 6.755772 10.156477 11.324564 6.812852 8.006233 24 C 6.293485 9.271631 10.038025 5.661781 7.151339 25 C 4.977499 7.949621 9.082787 4.524175 6.127890 26 C 5.240020 2.369646 3.620210 2.355026 2.963589 27 C 6.417390 3.621397 2.346265 2.649522 3.586771 28 C 7.575365 4.072701 1.343409 4.035244 4.585390 29 C 7.800297 3.615524 2.349150 4.945869 5.056257 30 C 6.866674 2.344419 3.607334 4.794238 4.632927 31 C 5.546912 1.353764 4.062536 3.678430 3.622234 32 H 8.060450 6.868061 6.608912 4.737086 3.123005 33 H 6.736575 3.340916 4.872369 4.247038 2.134493 34 H 4.172156 4.769328 5.748816 0.974185 3.198323 35 H 2.833383 2.248352 6.201323 3.358069 4.124223 36 H 2.453230 7.153032 10.636128 6.081894 6.862632 37 H 4.418210 8.633283 11.409612 6.617695 7.298949 38 H 6.771838 10.729849 12.762313 8.032233 8.812269 39 H 7.120624 9.730689 9.903465 5.851720 7.482000 40 H 4.918030 7.347176 8.086001 3.675542 5.629737 41 H 6.583255 4.511924 2.586328 2.261894 3.715153 42 H 8.832767 4.506222 2.588272 5.988721 6.018582 43 H 7.288753 2.556386 4.508353 5.760336 5.363470 44 H 4.097096 2.295554 6.134615 3.359191 2.079397 45 H 3.530511 3.835712 6.740340 2.707856 2.047267 46 H 4.207407 4.673339 5.547148 2.579954 5.133470 47 H 3.480969 4.402049 6.595021 3.917284 5.940507 48 H 4.618743 3.530180 4.882212 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473435 6.435972 0.000000 9 N 9.216430 11.328397 7.629035 0.000000 10 C 1.319505 1.359532 5.760557 10.020704 0.000000 11 C 2.201843 1.320244 5.657557 11.368104 2.088464 12 C 2.434379 3.602291 3.347282 10.005249 3.473905 13 C 3.282048 4.362160 2.970699 10.018710 4.255715 14 C 4.613884 5.856263 2.477868 10.049939 5.710591 15 C 5.707381 6.851365 3.165283 10.352124 6.720550 16 C 4.743017 6.424459 1.301486 8.885933 6.002174 17 C 6.090687 8.070398 2.308050 7.753287 7.407918 18 C 5.294605 7.395851 1.381209 6.860332 6.601804 19 C 8.289459 10.453545 6.488480 1.157837 9.175827 20 C 5.682159 7.908255 2.466498 5.386132 6.914795 21 C 6.598068 8.843902 3.731614 4.830843 7.795113 22 C 7.319677 9.573973 4.876958 3.508104 8.414767 23 C 7.231935 9.452635 5.082731 2.596118 8.233765 24 C 6.405743 8.581857 4.250847 3.508977 7.402456 25 C 5.575062 7.767167 2.869438 4.832545 6.698393 26 C 3.972937 4.258240 4.435563 11.375906 4.570071 27 C 4.316512 4.308019 5.219145 11.591244 4.643501 28 C 5.381810 4.839925 6.567652 12.920575 5.459664 29 C 6.074515 5.303189 7.225241 13.982822 6.140637 30 C 5.835841 5.258890 6.684635 13.812729 6.084571 31 C 4.852360 4.754640 5.348543 12.571420 5.347474 32 H 2.099454 2.151859 6.391961 9.754026 1.080675 33 H 3.230116 2.150396 6.131990 12.297815 3.149647 34 H 3.202234 4.960399 1.985895 8.184150 4.322200 35 H 5.108402 6.104103 3.321249 10.944203 6.143618 36 H 6.966855 8.969667 3.350733 7.705715 8.273168 37 H 6.967429 9.163738 4.068528 5.637038 8.189697 38 H 8.153290 10.391121 5.836388 3.486782 9.220648 39 H 6.658728 8.728056 4.893579 3.488469 7.533939 40 H 5.153534 7.237555 2.520648 5.648571 6.247149 41 H 4.114009 4.384575 4.988241 10.816165 4.448957 42 H 7.011312 6.010287 8.300433 14.993493 6.949072 43 H 6.632544 5.939054 7.431596 14.704134 6.858795 44 H 3.263231 3.972656 4.035486 10.906209 4.128663 45 H 2.518330 4.195765 2.731539 9.136625 3.753640 46 H 5.580343 6.866380 2.969371 9.614853 6.580065 47 H 6.621923 7.852568 3.465352 10.532030 7.697615 48 H 6.029987 6.830434 4.170216 11.310424 6.892940 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215629 4.762431 4.811305 3.914166 4.678148 18 C 6.677826 4.354931 4.269542 3.670000 4.344970 19 C 10.407898 8.932827 8.938996 8.923506 9.256193 20 C 7.403230 5.333028 5.288325 4.936963 5.476374 21 C 8.391762 6.365255 6.524828 6.143532 6.766201 22 C 9.277802 7.445276 7.594955 7.343106 7.880549 23 C 9.278774 7.635911 7.630120 7.537703 7.919526 24 C 8.396190 6.804055 6.609798 6.600684 6.860321 25 C 7.412565 5.606940 5.352700 5.237720 5.549606 26 C 3.204913 2.506326 1.524001 2.531157 3.007156 27 C 3.587844 3.567802 2.536758 3.624014 3.676455 28 C 4.217579 4.697858 3.806899 4.769332 4.685516 29 C 4.521855 5.053482 4.347885 5.121484 5.139299 30 C 4.218847 4.367509 3.843107 4.414575 4.681711 31 C 3.563526 3.090529 2.553902 3.112149 3.644761 32 H 3.131930 4.459647 5.181412 6.616783 7.566032 33 H 1.081521 2.857831 3.534894 4.811592 5.839039 34 H 4.335962 2.641028 1.931135 2.514722 3.078174 35 H 4.880564 2.763628 2.165413 1.093049 2.160093 36 H 8.138720 5.719265 5.869324 4.950118 5.679205 37 H 8.627273 6.511659 6.807053 6.303962 7.043403 38 H 10.116573 8.304757 8.554916 8.274617 8.861841 39 H 8.650912 7.269063 6.959453 7.081228 7.203116 40 H 6.859351 5.126789 4.640964 4.613299 4.772131 41 H 3.896886 3.818953 2.739078 3.875390 3.820027 42 H 5.345470 6.098427 5.430803 6.173395 6.108632 43 H 4.874326 5.044106 4.688131 5.085063 5.398927 44 H 2.738727 1.091277 2.188682 2.812186 4.235754 45 H 3.312566 1.091479 2.178692 2.764586 4.187956 46 H 5.997294 4.197187 2.769114 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787804 4.239952 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721348 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236528 5.759901 10.323078 6.779288 27 C 4.887447 7.253959 6.587902 10.602168 7.421276 28 C 6.137514 8.538922 7.937887 11.949960 8.802700 29 C 6.574840 8.974084 8.561761 12.972716 9.575971 30 C 5.854059 8.178062 7.946995 12.753238 9.093316 31 C 4.505955 6.812638 6.585396 11.492653 7.752481 32 H 6.796840 8.031586 7.134228 9.002451 7.239995 33 H 5.689141 7.595938 7.198524 11.306343 8.075361 34 H 2.495764 4.251783 3.235779 7.130283 3.835122 35 H 2.120691 4.258423 4.328405 9.804138 5.703484 36 H 3.489000 1.079841 2.209635 6.601191 2.936190 37 H 4.817969 2.735479 2.724586 4.588732 2.160623 38 H 6.862045 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673537 3.405709 40 H 3.775724 4.026677 2.685354 4.598118 2.150419 41 H 4.926016 7.182858 6.340645 9.870763 6.988763 42 H 7.640074 10.040856 9.639958 13.998120 10.649517 43 H 6.487422 8.717766 8.630202 13.626607 9.850528 44 H 3.344539 5.071116 4.942029 9.817061 6.063130 45 H 2.570083 3.922060 3.504007 8.052623 4.427767 46 H 2.756713 4.791875 4.175185 8.555625 5.069984 47 H 2.695439 4.495019 4.396461 9.427624 5.581919 48 H 3.437629 5.711872 5.399780 10.230785 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039265 9.088215 9.051443 7.958915 6.743589 27 C 8.741858 9.660659 9.427683 8.221724 7.128748 28 C 10.123733 11.046648 10.796267 9.572110 8.499436 29 C 10.855948 11.877912 11.756402 10.590680 9.437935 30 C 10.305151 11.424354 11.464040 10.394469 9.156292 31 C 8.941875 10.082106 10.177194 9.156398 7.889062 32 H 8.037866 8.492154 8.202437 7.416508 6.900972 33 H 9.087122 10.060660 10.124593 9.229577 8.163913 34 H 5.159278 6.045114 5.876344 4.760281 3.578636 35 H 6.797744 8.069431 8.394878 7.546079 6.169954 36 H 2.925082 4.245388 5.260859 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330690 9.134854 8.768153 7.507096 6.515323 42 H 11.935336 12.947752 12.800234 11.615202 10.482605 43 H 11.012034 12.183274 12.308783 11.288465 10.018310 44 H 7.008965 8.169723 8.489844 7.733261 6.498581 45 H 5.362463 6.454205 6.740756 6.028601 4.845921 46 H 6.426894 7.412562 7.281946 6.126542 4.895066 47 H 6.781603 7.935096 8.076599 7.110905 5.798655 48 H 7.826549 8.927470 8.917195 7.806484 6.524535 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538765 5.469489 6.254177 7.026248 7.080644 33 H 3.040254 3.527249 3.895275 3.877544 3.430215 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020735 4.064975 36 H 7.287520 8.327885 9.606344 10.008027 9.165489 37 H 8.326418 9.167695 10.531441 11.147429 10.472947 38 H 10.061835 10.679246 12.065388 12.865169 12.364991 39 H 8.196449 8.277214 9.579729 10.692834 10.636792 40 H 5.934648 6.204080 7.555342 8.545909 8.357371 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471221 5.688209 6.113000 5.416575 46 H 3.348277 3.695846 4.802801 5.519168 5.292189 47 H 4.008168 4.731928 5.658279 5.991895 5.437161 48 H 2.668166 3.178422 3.940013 4.283147 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974541 4.164679 0.000000 34 H 4.434888 4.950624 4.913429 0.000000 35 H 2.795592 7.125434 4.725415 3.519428 0.000000 36 H 7.804260 8.852286 8.521382 5.292205 5.201296 37 H 9.091310 8.502452 9.252817 5.688013 6.804482 38 H 11.009247 9.259746 10.901137 7.068915 8.938572 39 H 9.471148 7.452753 9.514717 5.040327 8.089232 40 H 7.146281 6.508872 7.576496 2.788297 5.628601 41 H 3.371775 5.127282 4.112855 3.184807 4.515877 42 H 3.388295 7.785677 4.639507 6.936893 6.027646 43 H 2.134419 7.874709 3.947420 6.557148 4.532978 44 H 2.797409 5.164551 2.698689 3.628769 2.582693 45 H 4.098317 4.601371 3.800509 2.523084 3.094029 46 H 4.289820 7.314895 6.172592 2.630107 3.062831 47 H 4.443120 8.542954 6.760329 3.901383 2.515376 48 H 3.113501 7.776577 5.645930 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959514 2.479668 0.000000 41 H 8.259628 8.869273 10.176446 7.457821 5.543117 42 H 11.070235 12.230526 13.939308 11.678459 9.571287 43 H 9.653200 11.094006 13.090609 11.585136 9.263804 44 H 5.957493 7.007651 8.972110 8.262045 6.071103 45 H 4.828169 5.471311 7.275497 6.600955 4.537721 46 H 5.804948 6.862505 8.439994 6.354686 4.010007 47 H 5.388625 6.970186 8.868771 7.527579 5.132630 48 H 6.710730 8.106135 9.919335 8.072229 5.681519 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552242 7.168346 6.065372 1.778310 0.000000 46 H 3.524329 6.482474 6.128967 4.755612 4.375893 47 H 4.897008 6.912712 6.021866 4.917776 4.847730 48 H 3.518102 5.185996 4.624889 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115417008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000029 -0.000023 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3489. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1357 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000040 -0.000003206 -0.000001353 2 9 -0.000001108 -0.000001316 -0.000000300 3 9 0.000001178 0.000003274 0.000001098 4 8 0.000000427 0.000000896 0.000000457 5 7 -0.000002467 0.000000760 0.000001003 6 7 -0.000002429 0.000001974 0.000001814 7 7 -0.000003358 0.000002881 0.000002407 8 7 0.000000802 -0.000001032 -0.000000764 9 7 0.000001298 0.000001166 0.000000166 10 6 -0.000002421 0.000001832 0.000001334 11 6 -0.000002647 0.000001046 0.000001197 12 6 -0.000001253 -0.000000205 0.000000303 13 6 -0.000000141 -0.000000069 0.000000285 14 6 0.000000748 -0.000001087 -0.000000730 15 6 0.000001989 -0.000000953 -0.000001034 16 6 0.000000410 -0.000001737 -0.000000703 17 6 0.000000020 -0.000002954 -0.000001191 18 6 0.000000420 -0.000001533 -0.000001206 19 6 0.000000957 0.000000785 -0.000000117 20 6 0.000000492 -0.000001059 -0.000000593 21 6 0.000000077 -0.000001634 -0.000000632 22 6 0.000000184 -0.000001062 -0.000000509 23 6 0.000001024 0.000000053 -0.000000068 24 6 0.000001340 0.000000801 -0.000000379 25 6 0.000001490 -0.000000034 -0.000000412 26 6 0.000000169 0.000000471 0.000000105 27 6 0.000000566 0.000001641 0.000000649 28 6 0.000000747 0.000002141 0.000000506 29 6 0.000000145 0.000001439 0.000000635 30 6 -0.000000350 0.000000194 0.000000212 31 6 -0.000000378 -0.000000281 -0.000000177 32 1 -0.000003051 0.000003187 0.000002389 33 1 -0.000002713 0.000001014 0.000001289 34 1 0.000000529 0.000000698 -0.000000074 35 1 0.000000166 -0.000001963 -0.000000871 36 1 -0.000000054 -0.000003730 -0.000001553 37 1 -0.000000427 -0.000002562 -0.000001002 38 1 -0.000000130 -0.000001537 -0.000000656 39 1 0.000001951 0.000001619 0.000000111 40 1 0.000001613 0.000000585 -0.000000225 41 1 0.000000987 0.000002277 0.000000723 42 1 0.000000296 0.000001768 0.000000703 43 1 -0.000000793 -0.000000392 0.000000085 44 1 -0.000001951 -0.000001028 0.000000266 45 1 -0.000001711 -0.000000654 0.000000160 46 1 0.000002520 -0.000000152 -0.000000842 47 1 0.000002578 -0.000001712 -0.000001538 48 1 0.000002219 -0.000000610 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001387 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 0.000000078 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= -3.46D-11 DEPred=-4.34D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.64564761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495693D-03 Quartic linear search produced a step of -0.21935. Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 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-0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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=-1.097937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.944612 6.662045 2 9 0 -2.015809 10.801274 2.890767 3 9 0 2.345748 9.537575 -0.061190 4 8 0 1.107310 8.410633 4.436699 5 7 0 1.135644 11.166844 5.059071 6 7 0 2.179998 10.896493 5.867480 7 7 0 2.709456 12.546101 4.417484 8 7 0 -0.482220 7.355789 6.490057 9 7 0 3.711452 4.228836 12.043204 10 6 0 3.096585 11.747754 5.447582 11 6 0 1.470243 12.146288 4.199436 12 6 0 -0.086478 10.391520 5.136532 13 6 0 -0.045268 9.172133 4.180292 14 6 0 -1.329634 8.305969 4.364293 15 6 0 -1.301524 7.077262 3.445362 16 6 0 -1.462138 7.859051 5.796982 17 6 0 -2.194849 7.254612 8.034000 18 6 0 -0.875712 7.013213 7.768941 19 6 0 2.937651 4.701831 11.323415 20 6 0 0.107758 6.425901 8.697056 21 6 0 -0.142604 6.375361 10.074517 22 6 0 0.779795 5.807990 10.939365 23 6 0 1.975773 5.288800 10.429597 24 6 0 2.242264 5.341762 9.057271 25 6 0 1.310319 5.908213 8.200323 26 6 0 0.058548 9.665423 2.742075 27 6 0 1.172723 9.356788 1.962739 28 6 0 1.261835 9.847918 0.669269 29 6 0 0.281021 10.645954 0.102855 30 6 0 -0.835392 10.960047 0.871434 31 6 0 -0.924255 10.467944 2.162701 32 1 0 4.075232 11.799006 5.903083 33 1 0 0.787081 12.529974 3.453942 34 1 0 0.981004 7.981521 5.302115 35 1 0 -2.195642 8.925353 4.117011 36 1 0 -2.751473 7.049418 8.936287 37 1 0 -1.056460 6.797153 10.478926 38 1 0 0.584954 5.771953 12.005128 39 1 0 3.171352 4.938438 8.670643 40 1 0 1.505950 5.946931 7.135021 41 1 0 1.964465 8.741309 2.369793 42 1 0 0.393644 11.009099 -0.911519 43 1 0 -1.635854 11.580338 0.485814 44 1 0 -0.933752 11.037847 4.901429 45 1 0 -0.172730 10.050786 6.169870 46 1 0 -0.412635 6.478405 3.654126 47 1 0 -2.188529 6.461724 3.609467 48 1 0 -1.281088 7.383860 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824981 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662372 4.225984 4.799451 0.000000 5 N 5.454553 3.842765 5.507807 2.825747 0.000000 6 N 5.983024 5.145356 6.084674 3.062237 1.348069 7 N 7.641325 5.263404 5.407590 4.435013 2.188806 8 N 2.555611 5.213267 7.461663 2.802781 4.380564 9 N 9.344182 12.639840 13.287746 9.062445 10.175895 10 C 7.256639 5.793937 5.982910 4.014409 2.081751 11 C 6.585834 3.959071 5.071964 3.760735 1.345452 12 C 4.073034 2.988926 5.801832 2.416362 1.449382 13 C 4.022406 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978030 5.883041 2.440265 3.839911 15 C 3.722934 3.832237 5.625978 2.926279 5.026781 16 C 1.734530 4.172447 7.185792 2.959168 4.270184 17 C 1.717148 6.250097 9.558296 5.018088 5.936997 18 C 2.539682 6.280590 8.835222 4.121771 5.351784 19 C 8.189205 11.526037 12.383214 8.033195 9.180720 20 C 3.984725 7.574063 9.560229 4.805092 6.063664 21 C 4.697107 8.643140 10.905230 6.122876 7.053150 22 C 6.072069 9.875638 11.720675 7.011825 7.963781 23 C 6.755770 10.156479 11.324556 6.812848 8.006233 24 C 6.293484 9.271636 10.038022 5.661782 7.151348 25 C 4.977498 7.949627 9.082784 4.524178 6.127901 26 C 5.240020 2.369647 3.620210 2.355026 2.963591 27 C 6.417390 3.621397 2.346265 2.649522 3.586775 28 C 7.575365 4.072701 1.343409 4.035244 4.585396 29 C 7.800298 3.615524 2.349150 4.945868 5.056263 30 C 6.866676 2.344419 3.607334 4.794238 4.632932 31 C 5.546914 1.353764 4.062536 3.678430 3.622238 32 H 8.060443 6.868064 6.608913 4.737079 3.123005 33 H 6.736576 3.340923 4.872376 4.247038 2.134494 34 H 4.172154 4.769329 5.748814 0.974185 3.198323 35 H 2.833384 2.248354 6.201322 3.358069 4.124224 36 H 2.453231 7.153037 10.636125 6.081891 6.862629 37 H 4.418211 8.633278 11.409600 6.617683 7.298927 38 H 6.771838 10.729847 12.762301 8.032223 8.812253 39 H 7.120623 9.730697 9.903464 5.851726 7.482018 40 H 4.918028 7.347185 8.086003 3.675553 5.629759 41 H 6.583253 4.511924 2.586328 2.261893 3.715155 42 H 8.832769 4.506222 2.588272 5.988721 6.018588 43 H 7.288755 2.556385 4.508353 5.760336 5.363475 44 H 4.097096 2.295556 6.134616 3.359190 2.079397 45 H 3.530505 3.835712 6.740343 2.707856 2.047267 46 H 4.207410 4.673338 5.547141 2.579953 5.133468 47 H 3.480973 4.402052 6.595017 3.917284 5.940508 48 H 4.618745 3.530180 4.882209 3.304297 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473432 6.435969 0.000000 9 N 9.216429 11.328393 7.629034 0.000000 10 C 1.319505 1.359532 5.760552 10.020700 0.000000 11 C 2.201843 1.320244 5.657556 11.368102 2.088465 12 C 2.434378 3.602291 3.347283 10.005252 3.473904 13 C 3.282047 4.362159 2.970698 10.018708 4.255712 14 C 4.613882 5.856262 2.477867 10.049937 5.710588 15 C 5.707379 6.851364 3.165281 10.352118 6.720546 16 C 4.743013 6.424457 1.301486 8.885931 6.002170 17 C 6.090680 8.070393 2.308050 7.753285 7.407912 18 C 5.294599 7.395846 1.381209 6.860332 6.601797 19 C 8.289457 10.453542 6.488479 1.157837 9.175822 20 C 5.682154 7.908250 2.466498 5.386131 6.914788 21 C 6.598051 8.843885 3.731613 4.830843 7.795094 22 C 7.319662 9.573958 4.876957 3.508105 8.414749 23 C 7.231932 9.452630 5.082731 2.596118 8.233759 24 C 6.405753 8.581864 4.250847 3.508976 7.402463 25 C 5.575072 7.767175 2.869439 4.832544 6.698401 26 C 3.972939 4.258242 4.435562 11.375904 4.570070 27 C 4.316515 4.308021 5.219142 11.591238 4.643500 28 C 5.381815 4.839930 6.567649 12.920569 5.459666 29 C 6.074520 5.303196 7.225239 13.982818 6.140641 30 C 5.835846 5.258897 6.684634 13.812727 6.084575 31 C 4.852364 4.754645 5.348543 12.571419 5.347477 32 H 2.099454 2.151859 6.391955 9.754019 1.080675 33 H 3.230116 2.150396 6.131991 12.297815 3.149647 34 H 3.202232 4.960395 1.985893 8.184147 4.322194 35 H 5.108401 6.104105 3.321249 10.944202 6.143617 36 H 6.966847 8.969663 3.350733 7.705713 8.273162 37 H 6.967401 9.163711 4.068526 5.637039 8.189668 38 H 8.153268 10.391098 5.836386 3.486783 9.220623 39 H 6.658748 8.728073 4.893580 3.488468 7.533957 40 H 5.153558 7.237575 2.520650 5.648570 6.247169 41 H 4.114011 4.384574 4.988237 10.816157 4.448953 42 H 7.011318 6.010295 8.300430 14.993487 6.949077 43 H 6.632549 5.939061 7.431596 14.704133 6.858800 44 H 3.263231 3.972657 4.035489 10.906214 4.128664 45 H 2.518331 4.195766 2.731541 9.136631 3.753641 46 H 5.580339 6.866375 2.969368 9.614846 6.580057 47 H 6.621920 7.852567 3.465348 10.532021 7.697611 48 H 6.029988 6.830435 4.170215 11.310419 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956693 2.519006 1.506616 2.483366 17 C 7.215627 4.762430 4.811304 3.914166 4.678149 18 C 6.677823 4.354931 4.269540 3.669999 4.344968 19 C 10.407896 8.932830 8.938994 8.923504 9.256187 20 C 7.403228 5.333029 5.288324 4.936962 5.476371 21 C 8.391749 6.365248 6.524822 6.143529 6.766200 22 C 9.277790 7.445271 7.594950 7.343104 7.880547 23 C 9.278772 7.635914 7.630118 7.537701 7.919521 24 C 8.396198 6.804064 6.609801 6.600683 6.860314 25 C 7.412574 5.606951 5.352704 5.237720 5.549599 26 C 3.204915 2.506327 1.524001 2.531157 3.007155 27 C 3.587847 3.567803 2.536758 3.624013 3.676453 28 C 4.217584 4.697860 3.806900 4.769331 4.685513 29 C 4.521862 5.053484 4.347885 5.121483 5.139296 30 C 4.218853 4.367512 3.843107 4.414575 4.681709 31 C 3.563530 3.090531 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181408 6.616779 7.566027 33 H 1.081521 2.857831 3.534895 4.811595 5.839042 34 H 4.335959 2.641029 1.931135 2.514722 3.078173 35 H 4.880567 2.763628 2.165413 1.093049 2.160093 36 H 8.138718 5.719264 5.869323 4.950119 5.679206 37 H 8.627251 6.511644 6.807043 6.303958 7.043404 38 H 10.116556 8.304747 8.554908 8.274614 8.861841 39 H 8.650929 7.269079 6.959459 7.081228 7.203107 40 H 6.859371 5.126808 4.640973 4.613299 4.772121 41 H 3.896887 3.818954 2.739077 3.875389 3.820024 42 H 5.345477 6.098430 5.430804 6.173394 6.108629 43 H 4.874333 5.044108 4.688132 5.085063 5.398925 44 H 2.738728 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239954 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236527 5.759899 10.323075 6.779286 27 C 4.887446 7.253957 6.587898 10.602162 7.421272 28 C 6.137513 8.538920 7.937884 11.949954 8.802696 29 C 6.574840 8.974084 8.561759 12.972712 9.575968 30 C 5.854059 8.178063 7.946995 12.753236 9.093315 31 C 4.505956 6.812639 6.585396 11.492653 7.752481 32 H 6.796835 8.031577 7.134219 9.002443 7.239986 33 H 5.689143 7.595938 7.198524 11.306343 8.075360 34 H 2.495763 4.251780 3.235775 7.130279 3.835119 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735482 2.724586 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026674 2.685353 4.598117 2.150419 41 H 4.926013 7.182854 6.340640 9.870755 6.988757 42 H 7.640073 10.040856 9.639956 13.998115 10.649515 43 H 6.487423 8.717768 8.630202 13.626606 9.850528 44 H 3.344540 5.071117 4.942031 9.817065 6.063133 45 H 2.570082 3.922057 3.504006 8.052628 4.427769 46 H 2.756714 4.791876 4.175183 8.555619 5.069981 47 H 2.695438 4.495019 4.396458 9.427615 5.581915 48 H 3.437629 5.711873 5.399779 10.230780 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039259 9.088210 9.051441 7.958917 6.743592 27 C 8.741850 9.660651 9.427677 8.221723 7.128748 28 C 10.123725 11.046640 10.796262 9.572108 8.499435 29 C 10.855942 11.877905 11.756398 10.590679 9.437936 30 C 10.305147 11.424350 11.464039 10.394471 9.156294 31 C 8.941871 10.082103 10.177194 9.156401 7.889065 32 H 8.037844 8.492133 8.202429 7.416513 6.900978 33 H 9.087112 10.060651 10.124592 9.229586 8.163923 34 H 5.159270 6.045106 5.876341 4.760283 3.578640 35 H 6.797743 8.069430 8.394878 7.546079 6.169954 36 H 2.925084 4.245388 5.260857 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330680 9.134844 8.768146 7.507093 6.515322 42 H 11.935330 12.947746 12.800230 11.615200 10.482605 43 H 11.012030 12.183271 12.308782 11.288468 10.018312 44 H 7.008961 8.169720 8.489848 7.733271 6.498592 45 H 5.362455 6.454201 6.740761 6.028614 4.845935 46 H 6.426893 7.412560 7.281940 6.126534 4.895058 47 H 6.781603 7.935094 8.076591 7.110893 5.798643 48 H 7.826548 8.927468 8.917190 7.806478 6.524530 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469488 6.254179 7.026252 7.080648 33 H 3.040258 3.527254 3.895282 3.877553 3.430224 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020735 4.064976 36 H 7.287521 8.327883 9.606343 10.008027 9.165492 37 H 8.326408 9.167684 10.531431 11.147420 10.472939 38 H 10.061827 10.679236 12.065378 12.865161 12.364984 39 H 8.196454 8.277216 9.579731 10.692836 10.636796 40 H 5.934655 6.204085 7.555346 8.545913 8.357377 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914033 4.965438 4.031946 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348273 3.695841 4.802795 5.519162 5.292184 47 H 4.008168 4.731926 5.658276 5.991894 5.437161 48 H 2.668166 3.178422 3.940011 4.283145 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950617 4.913429 0.000000 35 H 2.795593 7.125433 4.725420 3.519428 0.000000 36 H 7.804262 8.852277 8.521383 5.292202 5.201298 37 H 9.091302 8.502419 9.252799 5.688001 6.804479 38 H 11.009242 9.259717 10.901123 7.068905 8.938570 39 H 9.471154 7.452770 9.514733 5.040333 8.089233 40 H 7.146288 6.508891 7.576515 2.788309 5.628603 41 H 3.371775 5.127278 4.112857 3.184805 4.515876 42 H 3.388295 7.785682 4.639516 6.936892 6.027646 43 H 2.134419 7.874714 3.947430 6.557148 4.532979 44 H 2.797411 5.164552 2.698690 3.628770 2.582694 45 H 4.098318 4.601373 3.800510 2.523086 3.094027 46 H 4.289817 7.314886 6.172591 2.630105 3.062831 47 H 4.443121 8.542948 6.760333 3.901381 2.515377 48 H 3.113500 7.776574 5.645934 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305741 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869259 10.176433 7.457822 5.543120 42 H 11.070236 12.230516 13.939299 11.678460 9.571290 43 H 9.653203 11.094000 13.090604 11.585141 9.263809 44 H 5.957495 7.007640 8.972103 8.262061 6.071121 45 H 4.828166 5.471295 7.275488 6.600974 4.537743 46 H 5.804949 6.862507 8.439993 6.354675 4.009995 47 H 5.388626 6.970190 8.868771 7.527564 5.132613 48 H 6.710731 8.106136 9.919334 8.072222 5.681511 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962649 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524323 6.482469 6.128963 4.755612 4.375892 47 H 4.897005 6.912710 6.021866 4.917777 4.847729 48 H 3.518101 5.185993 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116087398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3145 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000003255 -0.000001447 2 9 -0.000000991 -0.000001386 -0.000000285 3 9 0.000001269 0.000003266 0.000001028 4 8 0.000000519 0.000000930 0.000000293 5 7 -0.000002249 0.000000877 0.000001034 6 7 -0.000002155 0.000001418 0.000001331 7 7 -0.000003113 0.000002272 0.000002025 8 7 0.000000647 -0.000000955 -0.000000708 9 7 0.000001236 0.000001231 0.000000157 10 6 -0.000002888 0.000002584 0.000001948 11 6 -0.000002677 0.000001366 0.000001435 12 6 -0.000001528 -0.000000376 0.000000323 13 6 -0.000000133 0.000000096 0.000000016 14 6 0.000000636 -0.000001178 -0.000000667 15 6 0.000002085 -0.000000862 -0.000000982 16 6 0.000000376 -0.000001674 -0.000000915 17 6 0.000000029 -0.000002917 -0.000001301 18 6 0.000000420 -0.000001718 -0.000000848 19 6 0.000001027 0.000000733 -0.000000112 20 6 0.000000606 -0.000001087 -0.000000629 21 6 0.000000094 -0.000001685 -0.000000713 22 6 0.000000355 -0.000001172 -0.000000613 23 6 0.000000963 0.000000090 -0.000000202 24 6 0.000001426 0.000000742 0.000000002 25 6 0.000001294 0.000000107 -0.000000349 26 6 0.000000031 0.000000504 0.000000190 27 6 0.000000638 0.000001669 0.000000527 28 6 0.000000649 0.000002106 0.000000765 29 6 0.000000216 0.000001414 0.000000526 30 6 -0.000000361 0.000000208 0.000000215 31 6 -0.000000465 -0.000000222 0.000000059 32 1 -0.000003087 0.000003176 0.000002325 33 1 -0.000002773 0.000000958 0.000001247 34 1 0.000000529 0.000000612 0.000000096 35 1 0.000000164 -0.000001895 -0.000000896 36 1 -0.000000030 -0.000003684 -0.000001590 37 1 -0.000000452 -0.000002614 -0.000001022 38 1 -0.000000132 -0.000001581 -0.000000665 39 1 0.000001924 0.000001688 0.000000132 40 1 0.000001629 0.000000628 -0.000000264 41 1 0.000000999 0.000002274 0.000000684 42 1 0.000000278 0.000001779 0.000000698 43 1 -0.000000767 -0.000000385 0.000000067 44 1 -0.000002013 -0.000000952 0.000000171 45 1 -0.000001617 -0.000000630 0.000000238 46 1 0.000002505 -0.000000179 -0.000000848 47 1 0.000002537 -0.000001723 -0.000001539 48 1 0.000002203 -0.000000598 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000058 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= -4.91D-11 DEPred=-1.10D-11 R= 4.47D+00 Trust test= 4.47D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.04248371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00001 -0.00001 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 0.00000 0.00000 -0.00001 -0.00001 1.22660 D6 -0.89398 -0.00000 0.00000 -0.00001 -0.00001 -0.89399 D7 -2.99175 0.00000 0.00000 -0.00001 -0.00001 -2.99176 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08405 -0.00000 0.00000 0.00001 0.00001 3.08405 D10 -0.00788 -0.00000 0.00000 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D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.656739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944584 6.662036 2 9 0 -2.015801 10.801291 2.890781 3 9 0 2.345730 9.537564 -0.061201 4 8 0 1.107303 8.410616 4.436689 5 7 0 1.135666 11.166826 5.059067 6 7 0 2.180021 10.896468 5.867472 7 7 0 2.709484 12.546075 4.417476 8 7 0 -0.482223 7.355797 6.490060 9 7 0 3.711464 4.228883 12.043220 10 6 0 3.096610 11.747727 5.447574 11 6 0 1.470267 12.146269 4.199432 12 6 0 -0.086463 10.391512 5.136533 13 6 0 -0.045269 9.172128 4.180290 14 6 0 -1.329642 8.305975 4.364295 15 6 0 -1.301550 7.077272 3.445358 16 6 0 -1.462143 7.859051 5.796982 17 6 0 -2.194861 7.254585 8.033991 18 6 0 -0.875718 7.013206 7.768939 19 6 0 2.937660 4.701867 11.323427 20 6 0 0.107755 6.425903 8.697057 21 6 0 -0.142634 6.375313 10.074512 22 6 0 0.779769 5.807953 10.939363 23 6 0 1.975778 5.288823 10.429605 24 6 0 2.242295 5.341835 9.057286 25 6 0 1.310346 5.908275 8.200335 26 6 0 0.058544 9.665421 2.742074 27 6 0 1.172713 9.356779 1.962732 28 6 0 1.261824 9.847914 0.669264 29 6 0 0.281015 10.645961 0.102857 30 6 0 -0.835392 10.960061 0.871443 31 6 0 -0.924254 10.467954 2.162709 32 1 0 4.075258 11.798973 5.903072 33 1 0 0.787105 12.529959 3.453939 34 1 0 0.981000 7.981509 5.302108 35 1 0 -2.195645 8.925369 4.117021 36 1 0 -2.751489 7.049380 8.936273 37 1 0 -1.056515 6.797056 10.478914 38 1 0 0.584906 5.771878 12.005120 39 1 0 3.171406 4.938558 8.670666 40 1 0 1.505998 5.947030 7.135039 41 1 0 1.964452 8.741291 2.369780 42 1 0 0.393636 11.009110 -0.911516 43 1 0 -1.635850 11.580362 0.485829 44 1 0 -0.933733 11.037847 4.901438 45 1 0 -0.172710 10.050776 6.169871 46 1 0 -0.412666 6.478405 3.654113 47 1 0 -2.188560 6.461742 3.609465 48 1 0 -1.281118 7.383876 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824994 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454583 3.842762 5.507803 2.825748 0.000000 6 N 5.983055 5.145354 6.084673 3.062242 1.348069 7 N 7.641355 5.263401 5.407588 4.435017 2.188806 8 N 2.555611 5.213262 7.461666 2.802780 4.380554 9 N 9.344184 12.639828 13.287751 9.062442 10.175863 10 C 7.256670 5.793934 5.982913 4.014416 2.081751 11 C 6.585863 3.959067 5.071959 3.760736 1.345452 12 C 4.073061 2.988924 5.801830 2.416363 1.449383 13 C 4.022417 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978030 5.883042 2.440265 3.839911 15 C 3.722915 3.832235 5.625979 2.926280 5.026781 16 C 1.734530 4.172448 7.185793 2.959168 4.270188 17 C 1.717148 6.250103 9.558300 5.018095 5.937020 18 C 2.539683 6.280590 8.835226 4.121775 5.351788 19 C 8.189207 11.526026 12.383219 8.033193 9.180691 20 C 3.984726 7.574058 9.560233 4.805094 6.063657 21 C 4.697106 8.643149 10.905250 6.122896 7.053179 22 C 6.072068 9.875642 11.720693 7.011841 7.963797 23 C 6.755772 10.156470 11.324561 6.812847 8.006209 24 C 6.293487 9.271614 10.038011 5.661762 7.151287 25 C 4.977501 7.949605 9.082772 4.524154 6.127842 26 C 5.240028 2.369646 3.620210 2.355026 2.963589 27 C 6.417394 3.621397 2.346265 2.649522 3.586772 28 C 7.575369 4.072701 1.343409 4.035244 4.585392 29 C 7.800304 3.615524 2.349150 4.945868 5.056258 30 C 6.866683 2.344419 3.607334 4.794238 4.632927 31 C 5.546923 1.353764 4.062536 3.678430 3.622234 32 H 8.060474 6.868062 6.608918 4.737088 3.123005 33 H 6.736602 3.340917 4.872366 4.247035 2.134493 34 H 4.172161 4.769328 5.748816 0.974185 3.198318 35 H 2.833385 2.248353 6.201324 3.358069 4.124222 36 H 2.453230 7.153044 10.636129 6.081899 6.862657 37 H 4.418208 8.633301 11.409632 6.617717 7.298992 38 H 6.771836 10.729858 12.762328 8.032247 8.812290 39 H 7.120627 9.730664 9.903439 5.851690 7.481926 40 H 4.918034 7.347152 8.085973 3.675501 5.629661 41 H 6.583257 4.511924 2.586328 2.261894 3.715154 42 H 8.832773 4.506222 2.588272 5.988721 6.018583 43 H 7.288764 2.556386 4.508353 5.760336 5.363470 44 H 4.097125 2.295555 6.134616 3.359191 2.079397 45 H 3.530540 3.835712 6.740341 2.707855 2.047266 46 H 4.207392 4.673336 5.547140 2.579956 5.133470 47 H 3.480943 4.402049 6.595018 3.917285 5.940508 48 H 4.618728 3.530175 4.882211 3.304299 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216391 11.328354 7.629035 0.000000 10 C 1.319505 1.359532 5.760545 10.020659 0.000000 11 C 2.201843 1.320244 5.657546 11.368069 2.088464 12 C 2.434378 3.602291 3.347272 10.005227 3.473905 13 C 3.282049 4.362160 2.970695 10.018701 4.255716 14 C 4.613884 5.856263 2.477869 10.049941 5.710591 15 C 5.707383 6.851365 3.165294 10.352143 6.720552 16 C 4.743019 6.424462 1.301486 8.885933 6.002176 17 C 6.090706 8.070418 2.308050 7.753287 7.407938 18 C 5.294605 7.395852 1.381209 6.860333 6.601804 19 C 8.289424 10.453508 6.488481 1.157837 9.175787 20 C 5.682147 7.908244 2.466498 5.386132 6.914782 21 C 6.598087 8.843921 3.731617 4.830843 7.795132 22 C 7.319684 9.573980 4.876960 3.508104 8.414774 23 C 7.231905 9.452604 5.082732 2.596118 8.233732 24 C 6.405680 8.581793 4.250846 3.508977 7.402387 25 C 5.575003 7.767110 2.869436 4.832545 6.698331 26 C 3.972940 4.258241 4.435560 11.375899 4.570073 27 C 4.316516 4.308021 5.219142 11.591238 4.643505 28 C 5.381814 4.839927 6.567650 12.920570 5.459668 29 C 6.074517 5.303191 7.225239 13.982815 6.140640 30 C 5.835843 5.258891 6.684633 13.812721 6.084573 31 C 4.852362 4.754641 5.348541 12.571412 5.347476 32 H 2.099455 2.151859 6.391949 9.753975 1.080675 33 H 3.230116 2.150396 6.131980 12.297784 3.149647 34 H 3.202230 4.960393 1.985892 8.184145 4.322195 35 H 5.108401 6.104103 3.321248 10.944201 6.143617 36 H 6.966879 8.969694 3.350733 7.705717 8.273194 37 H 6.967477 9.163787 4.068533 5.637037 8.189748 38 H 8.153315 10.391146 5.836390 3.486782 9.220675 39 H 6.658636 8.727961 4.893577 3.488470 7.533837 40 H 5.153442 7.237467 2.520644 5.648570 6.247053 41 H 4.114014 4.384577 4.988239 10.816160 4.448961 42 H 7.011315 6.010288 8.300431 14.993486 6.949075 43 H 6.632545 5.939055 7.431594 14.704125 6.858796 44 H 3.263230 3.972657 4.035477 10.906186 4.128663 45 H 2.518329 4.195765 2.731526 9.136601 3.753639 46 H 5.580346 6.866379 2.969385 9.614879 6.580066 47 H 6.621925 7.852568 3.465364 10.532054 7.697616 48 H 6.029991 6.830435 4.170226 11.310444 6.892943 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483366 17 C 7.215649 4.762448 4.811312 3.914166 4.678140 18 C 6.677827 4.354933 4.269543 3.670001 4.344974 19 C 10.407866 8.932807 8.938988 8.923507 9.256210 20 C 7.403221 5.333021 5.288323 4.936964 5.476383 21 C 8.391779 6.365269 6.524838 6.143535 6.766205 22 C 9.277808 7.445281 7.594961 7.343109 7.880557 23 C 9.278748 7.635894 7.630113 7.537705 7.919542 24 C 8.396136 6.804017 6.609780 6.600684 6.860344 25 C 7.412515 5.606904 5.352681 5.237719 5.549627 26 C 3.204912 2.506326 1.524001 2.531157 3.007154 27 C 3.587844 3.567802 2.536758 3.624013 3.676453 28 C 4.217579 4.697859 3.806900 4.769332 4.685513 29 C 4.521855 5.053482 4.347885 5.121484 5.139295 30 C 4.218846 4.367510 3.843107 4.414575 4.681708 31 C 3.563525 3.090529 2.553902 3.112150 3.644758 32 H 3.131930 4.459647 5.181413 6.616783 7.566035 33 H 1.081521 2.857831 3.534892 4.811591 5.839036 34 H 4.335956 2.641024 1.931134 2.514724 3.078181 35 H 4.880564 2.763626 2.165412 1.093049 2.160093 36 H 8.138745 5.719286 5.869332 4.950118 5.679194 37 H 8.627318 6.511693 6.807074 6.303968 7.043400 38 H 10.116596 8.304772 8.554928 8.274621 8.861846 39 H 8.650833 7.269010 6.959425 7.081226 7.203144 40 H 6.859274 5.126732 4.640930 4.613296 4.772161 41 H 3.896886 3.818954 2.739077 3.875389 3.820025 42 H 5.345470 6.098428 5.430803 6.173395 6.108629 43 H 4.874326 5.044107 4.688132 5.085063 5.398924 44 H 2.738728 1.091277 2.188683 2.812187 4.235754 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997291 4.197188 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024646 2.501996 3.721347 1.400941 22 C 5.973044 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758550 2.487137 3.722536 1.400320 26 C 3.861078 6.236533 5.759902 10.323071 6.779286 27 C 4.887447 7.253962 6.587902 10.602163 7.421274 28 C 6.137513 8.538924 7.937887 11.949955 8.802699 29 C 6.574841 8.974089 8.561761 12.972710 9.575969 30 C 5.854060 8.178069 7.946997 12.753231 9.093314 31 C 4.505957 6.812645 6.585398 11.492646 7.752479 32 H 6.796842 8.031605 7.134227 9.002405 7.239981 33 H 5.689144 7.595957 7.198526 11.306315 8.075352 34 H 2.495765 4.251787 3.235780 7.130277 3.835120 35 H 2.120691 4.258423 4.328404 9.804136 5.703483 36 H 3.489000 1.079841 2.209636 6.601192 2.936192 37 H 4.817972 2.735474 2.724587 4.588731 2.160623 38 H 6.862046 5.069063 4.649682 2.673029 3.405687 39 H 6.185234 5.879299 4.636431 2.673537 3.405709 40 H 3.775723 4.026683 2.685355 4.598117 2.150420 41 H 4.926014 7.182859 6.340644 9.870759 6.988762 42 H 7.640074 10.040860 9.639959 13.998114 10.649516 43 H 6.487425 8.717774 8.630203 13.626599 9.850527 44 H 3.344542 5.071134 4.942031 9.817040 6.063122 45 H 2.570087 3.922081 3.504009 8.052600 4.427758 46 H 2.756714 4.791868 4.175191 8.555650 5.069998 47 H 2.695437 4.495004 4.396463 9.427646 5.581930 48 H 3.437629 5.711865 5.399784 10.230804 6.521907 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039274 9.088221 9.051438 7.958898 6.743572 27 C 8.741868 9.660667 9.427678 8.221708 7.128732 28 C 10.123742 11.046656 10.796263 9.572095 8.499420 29 C 10.855958 11.877918 11.756397 10.590664 9.437920 30 C 10.305160 11.424359 11.464034 10.394453 9.156277 31 C 8.941883 10.082111 10.177188 9.156382 7.889046 32 H 8.037886 8.492161 8.202400 7.416431 6.900905 33 H 9.087138 10.060666 10.124570 9.229529 8.163869 34 H 5.159289 6.045121 5.876339 4.760263 3.578615 35 H 6.797745 8.069431 8.394877 7.546075 6.169950 36 H 2.925078 4.245385 5.260861 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330700 9.134862 8.768150 7.507080 6.515306 42 H 11.935345 12.947759 12.800229 11.615186 10.482590 43 H 11.012042 12.183279 12.308777 11.288450 10.018295 44 H 7.008977 8.169726 8.489827 7.733226 6.498548 45 H 5.362477 6.454209 6.740737 6.028560 4.845880 46 H 6.426902 7.412575 7.281968 6.126572 4.895094 47 H 6.781601 7.935100 8.076618 7.110937 5.798686 48 H 7.826554 8.927479 8.917211 7.806506 6.524555 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538767 5.469494 6.254183 7.026252 7.080646 33 H 3.040251 3.527246 3.895272 3.877541 3.430213 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969126 5.020736 4.064977 36 H 7.287527 8.327888 9.606347 10.008032 9.165497 37 H 8.326438 9.167715 10.531461 11.147449 10.472966 38 H 10.061847 10.679260 12.065402 12.865182 12.365002 39 H 8.196423 8.277187 9.579704 10.692809 10.636767 40 H 5.934618 6.204049 7.555314 8.545883 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914032 4.965437 4.031945 45 H 3.457133 4.471221 5.688209 6.113000 5.416576 46 H 3.348272 3.695840 4.802794 5.519161 5.292183 47 H 4.008167 4.731926 5.658277 5.991893 5.437160 48 H 2.668165 3.178422 3.940012 4.283144 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974540 4.164678 0.000000 34 H 4.434888 4.950619 4.913423 0.000000 35 H 2.795593 7.125434 4.725415 3.519429 0.000000 36 H 7.804269 8.852312 8.521407 5.292210 5.201296 37 H 9.091329 8.502505 9.252858 5.688033 6.804485 38 H 11.009258 9.259775 10.901158 7.068927 8.938573 39 H 9.471123 7.452638 9.514647 5.040299 8.089227 40 H 7.146254 6.508770 7.576428 2.788254 5.628597 41 H 3.371775 5.127288 4.112852 3.184807 4.515877 42 H 3.388295 7.785681 4.639504 6.936893 6.027648 43 H 2.134419 7.874710 3.947419 6.557148 4.532981 44 H 2.797410 5.164550 2.698691 3.628766 2.582691 45 H 4.098317 4.601370 3.800510 2.523079 3.094027 46 H 4.289816 7.314898 6.172587 2.630116 3.062831 47 H 4.443119 8.542956 6.760327 3.901389 2.515377 48 H 3.113497 7.776581 5.645926 3.730015 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305720 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293394 4.959747 4.301510 0.000000 40 H 4.752454 4.297734 4.959514 2.479667 0.000000 41 H 8.259630 8.869293 10.176461 7.457794 5.543083 42 H 11.070240 12.230545 13.939321 11.678434 9.571261 43 H 9.653209 11.094025 13.090619 11.585112 9.263780 44 H 5.957516 7.007683 8.972123 8.261996 6.071053 45 H 4.828194 5.471349 7.275513 6.600899 4.537658 46 H 5.804939 6.862506 8.440003 6.354723 4.010046 47 H 5.388607 6.970171 8.868768 7.527622 5.132676 48 H 6.710720 8.106134 9.919341 8.072256 5.681545 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552242 7.168347 6.065372 1.778310 0.000000 46 H 3.524323 6.482467 6.128962 4.755612 4.375895 47 H 4.897006 6.912710 6.021865 4.917776 4.847731 48 H 3.518103 5.185992 4.624884 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116738114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000069 -0.000003241 -0.000001410 2 9 -0.000001088 -0.000001324 -0.000000293 3 9 0.000001193 0.000003270 0.000001089 4 8 0.000000431 0.000000881 0.000000467 5 7 -0.000002461 0.000000752 0.000000998 6 7 -0.000002352 0.000001926 0.000001781 7 7 -0.000003337 0.000002724 0.000002387 8 7 0.000000862 -0.000001065 -0.000000713 9 7 0.000001293 0.000001164 0.000000162 10 6 -0.000002479 0.000001948 0.000001373 11 6 -0.000002683 0.000001139 0.000001261 12 6 -0.000001168 -0.000000253 0.000000258 13 6 -0.000000193 -0.000000025 0.000000256 14 6 0.000000758 -0.000001040 -0.000000714 15 6 0.000001987 -0.000000947 -0.000001002 16 6 0.000000263 -0.000001707 -0.000000735 17 6 -0.000000016 -0.000002920 -0.000001204 18 6 0.000000453 -0.000001574 -0.000001192 19 6 0.000000988 0.000000783 -0.000000106 20 6 0.000000491 -0.000001065 -0.000000516 21 6 0.000000048 -0.000001608 -0.000000721 22 6 0.000000248 -0.000001073 -0.000000527 23 6 0.000001005 0.000000052 -0.000000068 24 6 0.000001332 0.000000771 -0.000000343 25 6 0.000001463 -0.000000029 -0.000000415 26 6 0.000000134 0.000000512 0.000000062 27 6 0.000000574 0.000001655 0.000000633 28 6 0.000000758 0.000002126 0.000000561 29 6 0.000000138 0.000001436 0.000000602 30 6 -0.000000369 0.000000192 0.000000237 31 6 -0.000000373 -0.000000291 -0.000000119 32 1 -0.000003062 0.000003175 0.000002388 33 1 -0.000002737 0.000001022 0.000001265 34 1 0.000000547 0.000000688 -0.000000062 35 1 0.000000175 -0.000001971 -0.000000893 36 1 -0.000000014 -0.000003729 -0.000001558 37 1 -0.000000409 -0.000002551 -0.000001021 38 1 -0.000000117 -0.000001538 -0.000000637 39 1 0.000001949 0.000001617 0.000000128 40 1 0.000001589 0.000000590 -0.000000233 41 1 0.000000993 0.000002282 0.000000724 42 1 0.000000305 0.000001771 0.000000690 43 1 -0.000000796 -0.000000393 0.000000093 44 1 -0.000001997 -0.000001006 0.000000208 45 1 -0.000001733 -0.000000645 0.000000209 46 1 0.000002535 -0.000000165 -0.000000846 47 1 0.000002578 -0.000001709 -0.000001538 48 1 0.000002226 -0.000000607 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001386 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 0.000000071 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= -8.19D-12 DEPred=-2.66D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.55037067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -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 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.011668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944601 6.662041 2 9 0 -2.015807 10.801282 2.890769 3 9 0 2.345741 9.537566 -0.061193 4 8 0 1.107307 8.410633 4.436699 5 7 0 1.135648 11.166840 5.059075 6 7 0 2.180000 10.896484 5.867485 7 7 0 2.709469 12.546089 4.417489 8 7 0 -0.482221 7.355793 6.490057 9 7 0 3.711459 4.228853 12.043204 10 6 0 3.096593 11.747738 5.447585 11 6 0 1.470253 12.146282 4.199440 12 6 0 -0.086477 10.391521 5.136533 13 6 0 -0.045270 9.172135 4.180292 14 6 0 -1.329637 8.305972 4.364293 15 6 0 -1.301529 7.077266 3.445361 16 6 0 -1.462141 7.859052 5.796982 17 6 0 -2.194854 7.254601 8.033996 18 6 0 -0.875714 7.013211 7.768939 19 6 0 2.937656 4.701844 11.323415 20 6 0 0.107757 6.425902 8.697055 21 6 0 -0.142611 6.375351 10.074515 22 6 0 0.779790 5.807983 10.939363 23 6 0 1.975776 5.288809 10.429597 24 6 0 2.242273 5.341784 9.057272 25 6 0 1.310326 5.908231 8.200324 26 6 0 0.058546 9.665424 2.742075 27 6 0 1.172719 9.356784 1.962738 28 6 0 1.261831 9.847913 0.669267 29 6 0 0.281019 10.645952 0.102854 30 6 0 -0.835392 10.960050 0.871434 31 6 0 -0.924255 10.467948 2.162702 32 1 0 4.075240 11.798984 5.903087 33 1 0 0.787093 12.529974 3.453946 34 1 0 0.981000 7.981520 5.302115 35 1 0 -2.195645 8.925357 4.117012 36 1 0 -2.751478 7.049401 8.936281 37 1 0 -1.056474 6.797130 10.478921 38 1 0 0.584943 5.771937 12.005124 39 1 0 3.171367 4.938473 8.670646 40 1 0 1.505962 5.946958 7.135023 41 1 0 1.964459 8.741303 2.369791 42 1 0 0.393642 11.009097 -0.911520 43 1 0 -1.635852 11.580344 0.485816 44 1 0 -0.933749 11.037851 4.901430 45 1 0 -0.172732 10.050786 6.169871 46 1 0 -0.412639 6.478408 3.654124 47 1 0 -2.188533 6.461728 3.609467 48 1 0 -1.281094 7.383865 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454562 3.842767 5.507814 2.825745 0.000000 6 N 5.983030 5.145358 6.084682 3.062234 1.348069 7 N 7.641335 5.263407 5.407596 4.435007 2.188806 8 N 2.555611 5.213267 7.461660 2.802778 4.380558 9 N 9.344182 12.639836 13.287740 9.062440 10.175879 10 C 7.256646 5.793939 5.982915 4.014402 2.081751 11 C 6.585845 3.959074 5.071970 3.760731 1.345452 12 C 4.073044 2.988926 5.801834 2.416362 1.449382 13 C 4.022410 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978032 5.883039 2.440264 3.839911 15 C 3.722929 3.832240 5.625973 2.926278 5.026780 16 C 1.734530 4.172450 7.185790 2.959167 4.270185 17 C 1.717148 6.250103 9.558295 5.018089 5.937003 18 C 2.539682 6.280592 8.835219 4.121769 5.351782 19 C 8.189205 11.526034 12.383209 8.033190 9.180706 20 C 3.984725 7.574063 9.560226 4.805090 6.063658 21 C 4.697106 8.643144 10.905231 6.122878 7.053152 22 C 6.072069 9.875640 11.720675 7.011825 7.963779 23 C 6.755770 10.156477 11.324552 6.812844 8.006220 24 C 6.293484 9.271630 10.038012 5.661774 7.151327 25 C 4.977498 7.949622 9.082776 4.524169 6.127881 26 C 5.240024 2.369647 3.620210 2.355026 2.963594 27 C 6.417391 3.621397 2.346265 2.649522 3.586779 28 C 7.575366 4.072701 1.343409 4.035244 4.585402 29 C 7.800301 3.615523 2.349150 4.945868 5.056268 30 C 6.866680 2.344419 3.607334 4.794238 4.632936 31 C 5.546919 1.353765 4.062536 3.678431 3.622241 32 H 8.060449 6.868066 6.608919 4.737071 3.123005 33 H 6.736589 3.340927 4.872381 4.247035 2.134494 34 H 4.172154 4.769329 5.748814 0.974185 3.198320 35 H 2.833386 2.248357 6.201321 3.358069 4.124226 36 H 2.453231 7.153044 10.636124 6.081892 6.862637 37 H 4.418210 8.633285 11.409604 6.617688 7.298938 38 H 6.771837 10.729850 12.762303 8.032225 8.812256 39 H 7.120623 9.730688 9.903450 5.851714 7.481989 40 H 4.918029 7.347177 8.085989 3.675537 5.629730 41 H 6.583252 4.511924 2.586329 2.261893 3.715159 42 H 8.832771 4.506222 2.588272 5.988721 6.018594 43 H 7.288761 2.556385 4.508353 5.760336 5.363478 44 H 4.097110 2.295555 6.134618 3.359190 2.079397 45 H 3.530514 3.835711 6.740345 2.707857 2.047267 46 H 4.207405 4.673339 5.547133 2.579952 5.133466 47 H 3.480964 4.402055 6.595011 3.917283 5.940507 48 H 4.618741 3.530181 4.882203 3.304298 5.218935 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216407 11.328368 7.629033 0.000000 10 C 1.319505 1.359532 5.760542 10.020673 0.000000 11 C 2.201843 1.320244 5.657550 11.368083 2.088465 12 C 2.434378 3.602291 3.347280 10.005243 3.473904 13 C 3.282046 4.362157 2.970696 10.018704 4.255710 14 C 4.613880 5.856261 2.477867 10.049936 5.710585 15 C 5.707377 6.851361 3.165283 10.352121 6.720542 16 C 4.743011 6.424456 1.301486 8.885931 6.002167 17 C 6.090683 8.070399 2.308050 7.753285 7.407915 18 C 5.294594 7.395843 1.381209 6.860331 6.601792 19 C 8.289437 10.453519 6.488479 1.157837 9.175797 20 C 5.682143 7.908241 2.466498 5.386131 6.914776 21 C 6.598050 8.843885 3.731614 4.830843 7.795093 22 C 7.319657 9.573953 4.876957 3.508105 8.414743 23 C 7.231914 9.452611 5.082730 2.596118 8.233738 24 C 6.405724 8.581833 4.250847 3.508976 7.402429 25 C 5.575046 7.767149 2.869438 4.832543 6.698370 26 C 3.972941 4.258242 4.435560 11.375899 4.570070 27 C 4.316520 4.308023 5.219139 11.591233 4.643502 28 C 5.381822 4.839935 6.567646 12.920563 5.459671 29 C 6.074526 5.303203 7.225237 13.982812 6.140646 30 C 5.835851 5.258903 6.684633 13.812722 6.084580 31 C 4.852367 4.754648 5.348542 12.571415 5.347479 32 H 2.099454 2.151859 6.391943 9.753987 1.080675 33 H 3.230116 2.150396 6.131988 12.297799 3.149647 34 H 3.202227 4.960388 1.985890 8.184143 4.322186 35 H 5.108401 6.104106 3.321249 10.944201 6.143617 36 H 6.966853 8.969671 3.350734 7.705713 8.273168 37 H 6.967411 9.163723 4.068527 5.637038 8.189678 38 H 8.153269 10.391100 5.836386 3.486783 9.220624 39 H 6.658710 8.728030 4.893579 3.488467 7.533910 40 H 5.153522 7.237537 2.520648 5.648570 6.247128 41 H 4.114016 4.384575 4.988233 10.816151 4.448954 42 H 7.011325 6.010302 8.300428 14.993482 6.949083 43 H 6.632553 5.939068 7.431595 14.704128 6.858805 44 H 3.263231 3.972658 4.035488 10.906206 4.128665 45 H 2.518331 4.195767 2.731536 9.136623 3.753642 46 H 5.580335 6.866369 2.969371 9.614850 6.580049 47 H 6.621917 7.852564 3.465350 10.532025 7.697606 48 H 6.029987 6.830434 4.170216 11.310422 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434282 2.956695 2.519006 1.506616 2.483365 17 C 7.215634 4.762437 4.811307 3.914166 4.678146 18 C 6.677822 4.354932 4.269540 3.669999 4.344968 19 C 10.407879 8.932822 8.938990 8.923503 9.256190 20 C 7.403221 5.333027 5.288322 4.936961 5.476372 21 C 8.391751 6.365252 6.524824 6.143530 6.766199 22 C 9.277788 7.445272 7.594951 7.343104 7.880548 23 C 9.278758 7.635907 7.630115 7.537701 7.919524 24 C 8.396174 6.804051 6.609794 6.600682 6.860319 25 C 7.412553 5.606939 5.352697 5.237719 5.549603 26 C 3.204916 2.506327 1.524002 2.531156 3.007154 27 C 3.587850 3.567805 2.536758 3.624011 3.676449 28 C 4.217590 4.697862 3.806900 4.769330 4.685509 29 C 4.521867 5.053485 4.347886 5.121483 5.139293 30 C 4.218859 4.367513 3.843108 4.414575 4.681708 31 C 3.563534 3.090531 2.553903 3.112150 3.644760 32 H 3.131930 4.459646 5.181405 6.616775 7.566021 33 H 1.081521 2.857832 3.534896 4.811597 5.839044 34 H 4.335955 2.641028 1.931134 2.514721 3.078173 35 H 4.880569 2.763629 2.165413 1.093049 2.160093 36 H 8.138727 5.719273 5.869326 4.950119 5.679202 37 H 8.627263 6.511655 6.807048 6.303959 7.043401 38 H 10.116559 8.304752 8.554911 8.274615 8.861840 39 H 8.650895 7.269060 6.959449 7.081226 7.203113 40 H 6.859340 5.126789 4.640961 4.613297 4.772128 41 H 3.896888 3.818955 2.739077 3.875386 3.820019 42 H 5.345484 6.098431 5.430804 6.173393 6.108626 43 H 4.874339 5.044109 4.688132 5.085063 5.398925 44 H 2.738729 1.091277 2.188683 2.812189 4.235756 45 H 3.312567 1.091479 2.178691 2.764583 4.187954 46 H 5.997287 4.197186 2.769111 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787807 4.239954 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722535 1.400321 26 C 3.861078 6.236529 5.759899 10.323071 6.779285 27 C 4.887445 7.253957 6.587897 10.602158 7.421269 28 C 6.137512 8.538921 7.937882 11.949949 8.802694 29 C 6.574839 8.974086 8.561758 12.972707 9.575966 30 C 5.854060 8.178066 7.946995 12.753232 9.093314 31 C 4.505957 6.812643 6.585397 11.492649 7.752480 32 H 6.796831 8.031579 7.134212 9.002413 7.239971 33 H 5.689146 7.595947 7.198525 11.306329 8.075356 34 H 2.495762 4.251780 3.235774 7.130276 3.835116 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735480 2.724587 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026676 2.685354 4.598117 2.150420 41 H 4.926011 7.182853 6.340637 9.870750 6.988754 42 H 7.640073 10.040857 9.639956 13.998110 10.649513 43 H 6.487424 8.717772 8.630202 13.626602 9.850527 44 H 3.344544 5.071127 4.942034 9.817059 6.063132 45 H 2.570082 3.922064 3.504007 8.052622 4.427767 46 H 2.756713 4.791872 4.175183 8.555623 5.069982 47 H 2.695437 4.495013 4.396457 9.427619 5.581915 48 H 3.437629 5.711870 5.399779 10.230783 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039261 9.088210 9.051437 7.958909 6.743584 27 C 8.741851 9.660651 9.427673 8.221715 7.128740 28 C 10.123726 11.046641 10.796258 9.572100 8.499427 29 C 10.855944 11.877906 11.756394 10.590671 9.437928 30 C 10.305149 11.424351 11.464035 10.394464 9.156288 31 C 8.941873 10.082104 10.177191 9.156394 7.889059 32 H 8.037840 8.492124 8.202403 7.416474 6.900943 33 H 9.087115 10.060650 10.124581 9.229566 8.163906 34 H 5.159272 6.045107 5.876338 4.760275 3.578631 35 H 6.797743 8.069430 8.394877 7.546077 6.169953 36 H 2.925082 4.245387 5.260857 5.279029 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403512 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330680 9.134843 8.768141 7.507084 6.515312 42 H 11.935332 12.947746 12.800226 11.615193 10.482597 43 H 11.012033 12.183272 12.308779 11.288461 10.018307 44 H 7.008966 8.169723 8.489844 7.733260 6.498583 45 H 5.362460 6.454203 6.740755 6.028602 4.845923 46 H 6.426893 7.412561 7.281944 6.126540 4.895063 47 H 6.781600 7.935093 8.076595 7.110900 5.798650 48 H 7.826548 8.927468 8.917193 7.806482 6.524534 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254184 7.026258 7.080653 33 H 3.040261 3.527257 3.895287 3.877559 3.430231 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021555 4.969124 5.020735 4.064977 36 H 7.287523 8.327884 9.606344 10.008030 9.165496 37 H 8.326414 9.167689 10.531436 11.147426 10.472946 38 H 10.061829 10.679239 12.065381 12.865163 12.364988 39 H 8.196443 8.277204 9.579718 10.692825 10.636786 40 H 5.934644 6.204071 7.555333 8.545902 8.357366 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987368 4.914034 4.965439 4.031947 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348271 3.695835 4.802789 5.519158 5.292182 47 H 4.008167 4.731922 5.658272 5.991891 5.437161 48 H 2.668165 3.178418 3.940007 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974554 4.164679 0.000000 34 H 4.434888 4.950608 4.913426 0.000000 35 H 2.795594 7.125432 4.725425 3.519427 0.000000 36 H 7.804267 8.852282 8.521394 5.292202 5.201299 37 H 9.091309 8.502429 9.252811 5.688006 6.804480 38 H 11.009245 9.259715 10.901127 7.068907 8.938570 39 H 9.471144 7.452716 9.514705 5.040322 8.089230 40 H 7.146278 6.508845 7.576490 2.788294 5.628600 41 H 3.371774 5.127279 4.112859 3.184805 4.515874 42 H 3.388295 7.785689 4.639522 6.936892 6.027646 43 H 2.134418 7.874719 3.947437 6.557148 4.532980 44 H 2.797411 5.164553 2.698692 3.628770 2.582697 45 H 4.098318 4.601374 3.800511 2.523085 3.094025 46 H 4.289816 7.314877 6.172590 2.630105 3.062831 47 H 4.443122 8.542942 6.760336 3.901380 2.515377 48 H 3.113500 7.776570 5.645937 3.730008 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293384 4.959748 4.301511 0.000000 40 H 4.752442 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869263 10.176435 7.457809 5.543105 42 H 11.070238 12.230522 13.939302 11.678448 9.571278 43 H 9.653208 11.094006 13.090607 11.585131 9.263800 44 H 5.957508 7.007652 8.972109 8.262045 6.071105 45 H 4.828175 5.471307 7.275494 6.600957 4.537724 46 H 5.804945 6.862504 8.439993 6.354683 4.010004 47 H 5.388618 6.970183 8.868768 7.527574 5.132624 48 H 6.710727 8.106134 9.919333 8.072227 5.681516 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552245 7.168350 6.065373 1.778309 0.000000 46 H 3.524315 6.482464 6.128962 4.755612 4.375891 47 H 4.897000 6.912708 6.021867 4.917780 4.847727 48 H 3.518097 5.185989 4.624886 4.443375 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117746622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000003 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3073 1616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000062 -0.000003265 -0.000001451 2 9 -0.000000891 -0.000001458 -0.000000314 3 9 0.000001310 0.000003265 0.000000996 4 8 0.000000553 0.000000935 0.000000152 5 7 -0.000001905 0.000000919 0.000001210 6 7 -0.000002179 0.000001197 0.000000875 7 7 -0.000002917 0.000002153 0.000001722 8 7 0.000000540 -0.000000947 -0.000000515 9 7 0.000001131 0.000001295 0.000000076 10 6 -0.000003226 0.000002762 0.000002439 11 6 -0.000002840 0.000001384 0.000001535 12 6 -0.000001634 -0.000000348 0.000000401 13 6 -0.000000097 0.000000197 -0.000000140 14 6 0.000000579 -0.000001257 -0.000000739 15 6 0.000002140 -0.000000831 -0.000000989 16 6 0.000000493 -0.000001695 -0.000000937 17 6 0.000000091 -0.000002944 -0.000001355 18 6 0.000000476 -0.000001750 -0.000000838 19 6 0.000001508 0.000000453 0.000000316 20 6 0.000000676 -0.000001119 -0.000000590 21 6 0.000000073 -0.000001676 -0.000000927 22 6 0.000000152 -0.000001077 -0.000000563 23 6 0.000000787 0.000000198 -0.000000431 24 6 0.000001511 0.000000716 -0.000000122 25 6 0.000001043 0.000000258 -0.000000324 26 6 -0.000000044 0.000000521 0.000000232 27 6 0.000000685 0.000001692 0.000000445 28 6 0.000000612 0.000002081 0.000000915 29 6 0.000000242 0.000001395 0.000000472 30 6 -0.000000357 0.000000204 0.000000220 31 6 -0.000000568 -0.000000154 0.000000249 32 1 -0.000003058 0.000003207 0.000002291 33 1 -0.000002793 0.000000930 0.000001214 34 1 0.000000538 0.000000565 0.000000231 35 1 0.000000149 -0.000001806 -0.000000899 36 1 -0.000000013 -0.000003655 -0.000001640 37 1 -0.000000418 -0.000002654 -0.000001022 38 1 -0.000000094 -0.000001615 -0.000000599 39 1 0.000001955 0.000001677 0.000000163 40 1 0.000001641 0.000000624 -0.000000237 41 1 0.000001015 0.000002272 0.000000670 42 1 0.000000268 0.000001785 0.000000692 43 1 -0.000000752 -0.000000385 0.000000051 44 1 -0.000002045 -0.000000927 0.000000116 45 1 -0.000001574 -0.000000612 0.000000262 46 1 0.000002488 -0.000000187 -0.000000852 47 1 0.000002497 -0.000001736 -0.000001533 48 1 0.000002191 -0.000000587 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000096 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= -1.36D-12 DEPred=-2.01D-11 R= 6.78D-02 Trust test= 6.78D-02 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.93404665D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495701D-03 Quartic linear search produced a step of -0.42460. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 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-0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 -0.00000 0.00000 0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 0.00000 -0.00000 -0.02020 D106 3.10869 0.00000 -0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D109 3.14054 0.00000 -0.00000 0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.879576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944587 6.662036 2 9 0 -2.015805 10.801290 2.890776 3 9 0 2.345729 9.537562 -0.061201 4 8 0 1.107305 8.410628 4.436694 5 7 0 1.135657 11.166832 5.059075 6 7 0 2.180009 10.896470 5.867484 7 7 0 2.709484 12.546073 4.417487 8 7 0 -0.482222 7.355796 6.490058 9 7 0 3.711464 4.228877 12.043214 10 6 0 3.096604 11.747722 5.447585 11 6 0 1.470267 12.146273 4.199439 12 6 0 -0.086471 10.391519 5.136533 13 6 0 -0.045271 9.172134 4.180291 14 6 0 -1.329639 8.305974 4.364293 15 6 0 -1.301537 7.077270 3.445359 16 6 0 -1.462142 7.859051 5.796981 17 6 0 -2.194859 7.254586 8.033990 18 6 0 -0.875717 7.013206 7.768937 19 6 0 2.937660 4.701862 11.323422 20 6 0 0.107756 6.425902 8.697055 21 6 0 -0.142623 6.375333 10.074512 22 6 0 0.779779 5.807970 10.939363 23 6 0 1.975778 5.288821 10.429602 24 6 0 2.242286 5.341814 9.057280 25 6 0 1.310337 5.908254 8.200329 26 6 0 0.058544 9.665425 2.742074 27 6 0 1.172713 9.356782 1.962733 28 6 0 1.261823 9.847912 0.669263 29 6 0 0.281013 10.645957 0.102854 30 6 0 -0.835395 10.960057 0.871438 31 6 0 -0.924256 10.467954 2.162706 32 1 0 4.075252 11.798964 5.903086 33 1 0 0.787108 12.529966 3.453945 34 1 0 0.981000 7.981517 5.302111 35 1 0 -2.195646 8.925363 4.117016 36 1 0 -2.751486 7.049379 8.936272 37 1 0 -1.056496 6.797093 10.478916 38 1 0 0.584924 5.771910 12.005122 39 1 0 3.171390 4.938522 8.670658 40 1 0 1.505981 5.946996 7.135031 41 1 0 1.964452 8.741296 2.369783 42 1 0 0.393634 11.009102 -0.911520 43 1 0 -1.635853 11.580356 0.485823 44 1 0 -0.933740 11.037853 4.901431 45 1 0 -0.172727 10.050784 6.169870 46 1 0 -0.412649 6.478410 3.654118 47 1 0 -2.188543 6.461734 3.609466 48 1 0 -1.281105 7.383871 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824995 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454575 3.842767 5.507815 2.825743 0.000000 6 N 5.983042 5.145357 6.084686 3.062232 1.348069 7 N 7.641348 5.263409 5.407597 4.435003 2.188806 8 N 2.555611 5.213265 7.461662 2.802779 4.380552 9 N 9.344183 12.639832 13.287747 9.062441 10.175864 10 C 7.256658 5.793939 5.982921 4.014401 2.081751 11 C 6.585859 3.959075 5.071968 3.760728 1.345452 12 C 4.073057 2.988924 5.801834 2.416362 1.449382 13 C 4.022415 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978032 5.883038 2.440264 3.839911 15 C 3.722920 3.832240 5.625971 2.926278 5.026780 16 C 1.734530 4.172450 7.185790 2.959168 4.270186 17 C 1.717148 6.250105 9.558297 5.018093 5.937013 18 C 2.539683 6.280592 8.835222 4.121773 5.351784 19 C 8.189206 11.526030 12.383215 8.033192 9.180692 20 C 3.984725 7.574061 9.560230 4.805092 6.063654 21 C 4.697106 8.643146 10.905241 6.122887 7.053161 22 C 6.072068 9.875641 11.720685 7.011833 7.963783 23 C 6.755771 10.156473 11.324557 6.812846 8.006209 24 C 6.293485 9.271623 10.038012 5.661768 7.151301 25 C 4.977500 7.949614 9.082774 4.524163 6.127857 26 C 5.240027 2.369646 3.620210 2.355026 2.963594 27 C 6.417392 3.621397 2.346265 2.649522 3.586780 28 C 7.575367 4.072701 1.343409 4.035244 4.585403 29 C 7.800302 3.615524 2.349150 4.945869 5.056269 30 C 6.866683 2.344419 3.607334 4.794238 4.632937 31 C 5.546923 1.353764 4.062536 3.678431 3.622241 32 H 8.060460 6.868067 6.608927 4.737071 3.123005 33 H 6.736603 3.340928 4.872375 4.247031 2.134494 34 H 4.172158 4.769328 5.748815 0.974185 3.198315 35 H 2.833387 2.248357 6.201320 3.358069 4.124226 36 H 2.453230 7.153047 10.636126 6.081897 6.862650 37 H 4.418209 8.633292 11.409617 6.617702 7.298961 38 H 6.771837 10.729853 12.762316 8.032236 8.812268 39 H 7.120625 9.730677 9.903446 5.851702 7.481951 40 H 4.918032 7.347166 8.085981 3.675521 5.629692 41 H 6.583254 4.511924 2.586328 2.261893 3.715161 42 H 8.832772 4.506222 2.588272 5.988721 6.018595 43 H 7.288764 2.556385 4.508353 5.760336 5.363479 44 H 4.097126 2.295552 6.134616 3.359190 2.079397 45 H 3.530528 3.835708 6.740346 2.707858 2.047267 46 H 4.207397 4.673339 5.547130 2.579952 5.133465 47 H 3.480950 4.402056 6.595009 3.917283 5.940507 48 H 4.618733 3.530182 4.882201 3.304298 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473415 6.435954 0.000000 9 N 9.216388 11.328346 7.629035 0.000000 10 C 1.319504 1.359532 5.760535 10.020649 0.000000 11 C 2.201843 1.320244 5.657544 11.368066 2.088465 12 C 2.434378 3.602291 3.347276 10.005234 3.473904 13 C 3.282046 4.362156 2.970695 10.018703 4.255710 14 C 4.613879 5.856260 2.477868 10.049939 5.710585 15 C 5.707376 6.851359 3.165288 10.352132 6.720541 16 C 4.743011 6.424457 1.301486 8.885932 6.002167 17 C 6.090693 8.070409 2.308050 7.753286 7.407925 18 C 5.294594 7.395843 1.381209 6.860332 6.601792 19 C 8.289419 10.453499 6.488480 1.157837 9.175776 20 C 5.682137 7.908235 2.466498 5.386132 6.914769 21 C 6.598060 8.843895 3.731615 4.830843 7.795102 22 C 7.319661 9.573957 4.876958 3.508105 8.414746 23 C 7.231899 9.452595 5.082731 2.596118 8.233720 24 C 6.405692 8.581800 4.250846 3.508976 7.402393 25 C 5.575015 7.767119 2.869438 4.832544 6.698338 26 C 3.972942 4.258242 4.435560 11.375899 4.570072 27 C 4.316522 4.308023 5.219140 11.591237 4.643506 28 C 5.381825 4.839936 6.567647 12.920568 5.459676 29 C 6.074529 5.303204 7.225237 13.982815 6.140651 30 C 5.835852 5.258904 6.684633 13.812722 6.084583 31 C 4.852367 4.754649 5.348542 12.571413 5.347481 32 H 2.099454 2.151859 6.391935 9.753960 1.080675 33 H 3.230116 2.150396 6.131983 12.297784 3.149647 34 H 3.202222 4.960382 1.985891 8.184144 4.322181 35 H 5.108400 6.104107 3.321249 10.944202 6.143618 36 H 6.966865 8.969685 3.350733 7.705715 8.273181 37 H 6.967436 9.163749 4.068529 5.637038 8.189705 38 H 8.153283 10.391113 5.836388 3.486783 9.220638 39 H 6.658662 8.727981 4.893578 3.488469 7.533857 40 H 5.153473 7.237491 2.520647 5.648570 6.247078 41 H 4.114019 4.384574 4.988235 10.816157 4.448958 42 H 7.011327 6.010304 8.300429 14.993485 6.949088 43 H 6.632554 5.939070 7.431595 14.704126 6.858808 44 H 3.263231 3.972658 4.035486 10.906198 4.128665 45 H 2.518331 4.195767 2.731531 9.136613 3.753642 46 H 5.580334 6.866366 2.969378 9.614865 6.580048 47 H 6.621916 7.852563 3.465356 10.532039 7.697606 48 H 6.029987 6.830433 4.170221 11.310434 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956697 2.519007 1.506616 2.483365 17 C 7.215644 4.762447 4.811311 3.914166 4.678141 18 C 6.677823 4.354935 4.269542 3.670000 4.344969 19 C 10.407864 8.932814 8.938989 8.923505 9.256200 20 C 7.403217 5.333025 5.288323 4.936963 5.476376 21 C 8.391761 6.365261 6.524831 6.143532 6.766201 22 C 9.277792 7.445276 7.594956 7.343106 7.880552 23 C 9.278745 7.635901 7.630114 7.537703 7.919532 24 C 8.396147 6.804035 6.609787 6.600683 6.860331 25 C 7.412528 5.606923 5.352690 5.237720 5.549615 26 C 3.204915 2.506327 1.524001 2.531156 3.007153 27 C 3.587848 3.567805 2.536758 3.624011 3.676447 28 C 4.217588 4.697862 3.806900 4.769329 4.685507 29 C 4.521867 5.053485 4.347885 5.121482 5.139292 30 C 4.218859 4.367511 3.843107 4.414575 4.681708 31 C 3.563534 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459646 5.181406 6.616775 7.566021 33 H 1.081521 2.857832 3.534894 4.811597 5.839042 34 H 4.335949 2.641026 1.931134 2.514722 3.078175 35 H 4.880570 2.763629 2.165413 1.093049 2.160093 36 H 8.138741 5.719285 5.869331 4.950118 5.679195 37 H 8.627287 6.511674 6.807061 6.303963 7.043399 38 H 10.116571 8.304762 8.554919 8.274618 8.861842 39 H 8.650855 7.269035 6.959437 7.081227 7.203129 40 H 6.859301 5.126762 4.640947 4.613297 4.772144 41 H 3.896887 3.818956 2.739077 3.875385 3.820017 42 H 5.345484 6.098431 5.430804 6.173393 6.108625 43 H 4.874340 5.044107 4.688132 5.085063 5.398925 44 H 2.738729 1.091277 2.188683 2.812191 4.235757 45 H 3.312567 1.091479 2.178692 2.764582 4.187954 46 H 5.997284 4.197186 2.769111 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787805 4.239954 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487137 3.722536 1.400320 26 C 3.861078 6.236532 5.759901 10.323071 6.779286 27 C 4.887445 7.253959 6.587899 10.602161 7.421272 28 C 6.137512 8.538922 7.937885 11.949953 8.802697 29 C 6.574839 8.974088 8.561760 12.972709 9.575968 30 C 5.854060 8.178068 7.946996 12.753232 9.093315 31 C 4.505957 6.812646 6.585398 11.492647 7.752480 32 H 6.796830 8.031588 7.134211 9.002389 7.239964 33 H 5.689147 7.595958 7.198527 11.306315 8.075353 34 H 2.495764 4.251784 3.235777 7.130277 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489000 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735477 2.724586 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185235 5.879297 4.636430 2.673537 3.405709 40 H 3.775724 4.026678 2.685354 4.598117 2.150420 41 H 4.926012 7.182856 6.340640 9.870756 6.988758 42 H 7.640073 10.040858 9.639957 13.998113 10.649515 43 H 6.487425 8.717774 8.630203 13.626601 9.850527 44 H 3.344548 5.071140 4.942038 9.817051 6.063132 45 H 2.570084 3.922076 3.504010 8.052613 4.427764 46 H 2.756714 4.791868 4.175186 8.555637 5.069989 47 H 2.695436 4.495004 4.396457 9.427631 5.581920 48 H 3.437629 5.711866 5.399780 10.230794 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039267 9.088216 9.051438 7.958905 6.743579 27 C 8.741860 9.660659 9.427677 8.221712 7.128737 28 C 10.123734 11.046649 10.796261 9.572098 8.499424 29 C 10.855951 11.877912 11.756396 10.590669 9.437925 30 C 10.305154 11.424355 11.464035 10.394459 9.156283 31 C 8.941878 10.082108 10.177190 9.156389 7.889053 32 H 8.037850 8.492127 8.202383 7.416433 6.900908 33 H 9.087124 10.060654 10.124570 9.229542 8.163884 34 H 5.159280 6.045114 5.876339 4.760270 3.578624 35 H 6.797744 8.069431 8.394877 7.546077 6.169952 36 H 2.925080 4.245386 5.260858 5.279032 4.282778 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330690 9.134853 8.768146 7.507082 6.515310 42 H 11.935338 12.947753 12.800228 11.615190 10.482595 43 H 11.012037 12.183275 12.308778 11.288456 10.018302 44 H 7.008975 8.169727 8.489838 7.733246 6.498569 45 H 5.362469 6.454207 6.740748 6.028583 4.845905 46 H 6.426897 7.412568 7.281956 6.126556 4.895078 47 H 6.781598 7.935095 8.076605 7.110917 5.798666 48 H 7.826550 8.927473 8.917202 7.806494 6.524544 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469495 6.254190 7.026263 7.080656 33 H 3.040257 3.527252 3.895282 3.877555 3.430229 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064977 36 H 7.287527 8.327886 9.606346 10.008031 9.165498 37 H 8.326425 9.167702 10.531448 11.147437 10.472955 38 H 10.061838 10.679250 12.065392 12.865173 12.364994 39 H 8.196434 8.277197 9.579712 10.692818 10.636778 40 H 5.934632 6.204061 7.555324 8.545893 8.357357 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987367 4.914031 4.965435 4.031943 45 H 3.457134 4.471225 5.688214 6.113002 5.416575 46 H 3.348270 3.695833 4.802787 5.519157 5.292182 47 H 4.008167 4.731920 5.658270 5.991891 5.437161 48 H 2.668165 3.178416 3.940005 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950603 4.913421 0.000000 35 H 2.795594 7.125432 4.725426 3.519428 0.000000 36 H 7.804270 8.852295 8.521408 5.292207 5.201299 37 H 9.091318 8.502456 9.252834 5.688019 6.804482 38 H 11.009251 9.259730 10.901139 7.068918 8.938571 39 H 9.471134 7.452656 9.514669 5.040311 8.089229 40 H 7.146267 6.508792 7.576455 2.788275 5.628599 41 H 3.371775 5.127284 4.112854 3.184806 4.515874 42 H 3.388295 7.785695 4.639519 6.936893 6.027646 43 H 2.134419 7.874722 3.947436 6.557148 4.532980 44 H 2.797408 5.164553 2.698691 3.628769 2.582698 45 H 4.098316 4.601373 3.800511 2.523085 3.094024 46 H 4.289816 7.314876 6.172587 2.630108 3.062831 47 H 4.443122 8.542941 6.760335 3.901382 2.515377 48 H 3.113500 7.776571 5.645934 3.730011 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305730 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293388 4.959748 4.301511 0.000000 40 H 4.752447 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869278 10.176449 7.457802 5.543095 42 H 11.070239 12.230533 13.939312 11.678442 9.571271 43 H 9.653210 11.094015 13.090612 11.585122 9.263792 44 H 5.957522 7.007672 8.972119 8.262022 6.071082 45 H 4.828188 5.471328 7.275504 6.600930 4.537695 46 H 5.804939 6.862505 8.439998 6.354704 4.010025 47 H 5.388608 6.970175 8.868766 7.527597 5.132648 48 H 6.710721 8.106133 9.919337 8.072243 5.681531 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962646 4.503872 0.000000 45 H 4.552247 7.168349 6.065371 1.778310 0.000000 46 H 3.524313 6.482462 6.128962 4.755613 4.375892 47 H 4.896998 6.912707 6.021868 4.917781 4.847727 48 H 3.518095 5.185988 4.624886 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117599618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000001 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2246 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000085 -0.000003271 -0.000001506 2 9 -0.000001088 -0.000001365 -0.000000263 3 9 0.000001231 0.000003286 0.000001065 4 8 0.000000409 0.000000844 0.000000335 5 7 -0.000002270 0.000000776 0.000000951 6 7 -0.000002263 0.000001495 0.000001409 7 7 -0.000003211 0.000002378 0.000002063 8 7 0.000000619 -0.000001013 -0.000000634 9 7 0.000001261 0.000001179 0.000000160 10 6 -0.000002774 0.000002508 0.000001869 11 6 -0.000002619 0.000001388 0.000001422 12 6 -0.000001574 -0.000000320 0.000000396 13 6 0.000000020 0.000000097 0.000000050 14 6 0.000000610 -0.000001218 -0.000000693 15 6 0.000002055 -0.000000906 -0.000001031 16 6 0.000000369 -0.000001650 -0.000000921 17 6 0.000000137 -0.000002872 -0.000001266 18 6 0.000000462 -0.000001723 -0.000000909 19 6 0.000001014 0.000000779 -0.000000107 20 6 0.000000604 -0.000001062 -0.000000662 21 6 0.000000112 -0.000001708 -0.000000757 22 6 0.000000381 -0.000001109 -0.000000565 23 6 0.000000901 0.000000106 -0.000000186 24 6 0.000001375 0.000000691 -0.000000093 25 6 0.000001281 0.000000137 -0.000000317 26 6 0.000000050 0.000000443 0.000000213 27 6 0.000000625 0.000001703 0.000000552 28 6 0.000000697 0.000002117 0.000000712 29 6 0.000000172 0.000001415 0.000000557 30 6 -0.000000342 0.000000210 0.000000158 31 6 -0.000000349 -0.000000265 0.000000004 32 1 -0.000003088 0.000003188 0.000002336 33 1 -0.000002751 0.000000918 0.000001267 34 1 0.000000596 0.000000685 0.000000039 35 1 0.000000173 -0.000001862 -0.000000859 36 1 -0.000000031 -0.000003679 -0.000001563 37 1 -0.000000437 -0.000002556 -0.000001008 38 1 -0.000000092 -0.000001537 -0.000000673 39 1 0.000001909 0.000001619 0.000000132 40 1 0.000001602 0.000000568 -0.000000249 41 1 0.000001004 0.000002290 0.000000702 42 1 0.000000277 0.000001769 0.000000711 43 1 -0.000000777 -0.000000397 0.000000068 44 1 -0.000001992 -0.000000978 0.000000206 45 1 -0.000001603 -0.000000604 0.000000221 46 1 0.000002489 -0.000000165 -0.000000850 47 1 0.000002535 -0.000001722 -0.000001546 48 1 0.000002206 -0.000000603 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000036 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 4.23D-11 DEPred=-2.88D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.51970060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00000 0.00000 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22661 -0.00000 0.00000 0.00000 0.00000 1.22661 D6 -0.89398 0.00000 0.00000 0.00000 0.00000 -0.89398 D7 -2.99175 -0.00000 0.00000 0.00000 0.00000 -2.99175 D8 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 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-0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.827409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944603 6.662042 2 9 0 -2.015807 10.801281 2.890770 3 9 0 2.345742 9.537568 -0.061192 4 8 0 1.107308 8.410632 4.436699 5 7 0 1.135648 11.166842 5.059072 6 7 0 2.180004 10.896487 5.867478 7 7 0 2.709464 12.546094 4.417481 8 7 0 -0.482221 7.355793 6.490058 9 7 0 3.711456 4.228848 12.043206 10 6 0 3.096593 11.747745 5.447577 11 6 0 1.470249 12.146285 4.199436 12 6 0 -0.086475 10.391521 5.136534 13 6 0 -0.045269 9.172135 4.180293 14 6 0 -1.329635 8.305972 4.364294 15 6 0 -1.301527 7.077266 3.445362 16 6 0 -1.462140 7.859052 5.796982 17 6 0 -2.194854 7.254602 8.033997 18 6 0 -0.875714 7.013211 7.768940 19 6 0 2.937654 4.701840 11.323416 20 6 0 0.107756 6.425901 8.697056 21 6 0 -0.142612 6.375350 10.074516 22 6 0 0.779788 5.807981 10.939364 23 6 0 1.975774 5.288806 10.429598 24 6 0 2.242271 5.341780 9.057273 25 6 0 1.310325 5.908228 8.200325 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172720 9.356785 1.962738 28 6 0 1.261832 9.847914 0.669268 29 6 0 0.281019 10.645953 0.102855 30 6 0 -0.835392 10.960049 0.871436 31 6 0 -0.924255 10.467948 2.162703 32 1 0 4.075241 11.798993 5.903076 33 1 0 0.787086 12.529974 3.453943 34 1 0 0.981003 7.981520 5.302116 35 1 0 -2.195643 8.925357 4.117013 36 1 0 -2.751479 7.049401 8.936281 37 1 0 -1.056474 6.797130 10.478923 38 1 0 0.584942 5.771935 12.005125 39 1 0 3.171365 4.938468 8.670648 40 1 0 1.505960 5.946955 7.135025 41 1 0 1.964461 8.741304 2.369792 42 1 0 0.393642 11.009098 -0.911519 43 1 0 -1.635853 11.580344 0.485817 44 1 0 -0.933748 11.037850 4.901432 45 1 0 -0.172728 10.050787 6.169872 46 1 0 -0.412638 6.478407 3.654127 47 1 0 -2.188533 6.461728 3.609467 48 1 0 -1.281090 7.383864 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454563 3.842764 5.507810 2.825747 0.000000 6 N 5.983034 5.145355 6.084675 3.062235 1.348069 7 N 7.641336 5.263403 5.407591 4.435010 2.188806 8 N 2.555611 5.213266 7.461662 2.802779 4.380562 9 N 9.344182 12.639837 13.287744 9.062442 10.175887 10 C 7.256649 5.793935 5.982908 4.014405 2.081751 11 C 6.585844 3.959069 5.071966 3.760734 1.345452 12 C 4.073043 2.988926 5.801833 2.416362 1.449382 13 C 4.022410 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883039 2.440264 3.839912 15 C 3.722929 3.832239 5.625973 2.926278 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270186 17 C 1.717148 6.250101 9.558296 5.018090 5.937006 18 C 2.539682 6.280591 8.835221 4.121771 5.351786 19 C 8.189205 11.526034 12.383212 8.033192 9.180713 20 C 3.984725 7.574062 9.560228 4.805091 6.063663 21 C 4.697107 8.643143 10.905233 6.122880 7.053157 22 C 6.072069 9.875640 11.720677 7.011827 7.963785 23 C 6.755770 10.156477 11.324555 6.812846 8.006227 24 C 6.293484 9.271630 10.038016 5.661775 7.151334 25 C 4.977498 7.949622 9.082778 4.524171 6.127888 26 C 5.240023 2.369647 3.620210 2.355026 2.963592 27 C 6.417391 3.621397 2.346265 2.649522 3.586777 28 C 7.575366 4.072701 1.343409 4.035244 4.585398 29 C 7.800300 3.615524 2.349150 4.945868 5.056264 30 C 6.866679 2.344419 3.607334 4.794238 4.632933 31 C 5.546918 1.353765 4.062536 3.678430 3.622238 32 H 8.060454 6.868062 6.608911 4.737074 3.123005 33 H 6.736586 3.340921 4.872380 4.247038 2.134494 34 H 4.172156 4.769329 5.748814 0.974185 3.198322 35 H 2.833386 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153042 10.636125 6.081893 6.862640 37 H 4.418210 8.633284 11.409605 6.617689 7.298943 38 H 6.771838 10.729850 12.762305 8.032227 8.812262 39 H 7.120623 9.730689 9.903454 5.851716 7.481996 40 H 4.918028 7.347177 8.085992 3.675539 5.629736 41 H 6.583253 4.511924 2.586329 2.261893 3.715157 42 H 8.832770 4.506222 2.588271 5.988721 6.018590 43 H 7.288759 2.556385 4.508353 5.760335 5.363475 44 H 4.097107 2.295555 6.134618 3.359190 2.079397 45 H 3.530516 3.835712 6.740344 2.707857 2.047267 46 H 4.207404 4.673339 5.547136 2.579952 5.133468 47 H 3.480965 4.402053 6.595011 3.917283 5.940508 48 H 4.618742 3.530181 4.882203 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473429 6.435966 0.000000 9 N 9.216418 11.328382 7.629033 0.000000 10 C 1.319505 1.359532 5.760548 10.020688 0.000000 11 C 2.201843 1.320244 5.657553 11.368093 2.088464 12 C 2.434378 3.602291 3.347281 10.005245 3.473904 13 C 3.282046 4.362157 2.970697 10.018705 4.255710 14 C 4.613882 5.856261 2.477867 10.049936 5.710587 15 C 5.707377 6.851361 3.165282 10.352120 6.720542 16 C 4.743015 6.424459 1.301486 8.885931 6.002171 17 C 6.090690 8.070403 2.308050 7.753285 7.407922 18 C 5.294601 7.395849 1.381209 6.860332 6.601800 19 C 8.289448 10.453532 6.488479 1.157837 9.175812 20 C 5.682153 7.908249 2.466498 5.386131 6.914787 21 C 6.598060 8.843894 3.731614 4.830843 7.795104 22 C 7.319667 9.573964 4.876957 3.508105 8.414755 23 C 7.231925 9.452623 5.082730 2.596118 8.233752 24 C 6.405735 8.581846 4.250847 3.508976 7.402443 25 C 5.575056 7.767159 2.869438 4.832544 6.698383 26 C 3.972938 4.258239 4.435560 11.375900 4.570067 27 C 4.316515 4.308020 5.219140 11.591235 4.643498 28 C 5.381816 4.839929 6.567647 12.920566 5.459665 29 C 6.074520 5.303195 7.225237 13.982814 6.140639 30 C 5.835846 5.258895 6.684633 13.812724 6.084573 31 C 4.852363 4.754643 5.348542 12.571416 5.347475 32 H 2.099454 2.151859 6.391951 9.754006 1.080675 33 H 3.230116 2.150396 6.131989 12.297807 3.149647 34 H 3.202229 4.960392 1.985892 8.184144 4.322190 35 H 5.108402 6.104105 3.321249 10.944202 6.143617 36 H 6.966860 8.969676 3.350734 7.705713 8.273175 37 H 6.967420 9.163730 4.068527 5.637039 8.189688 38 H 8.153280 10.391110 5.836387 3.486783 9.220637 39 H 6.658720 8.728044 4.893579 3.488468 7.533925 40 H 5.153530 7.237548 2.520648 5.648570 6.247139 41 H 4.114011 4.384573 4.988235 10.816154 4.448951 42 H 7.011318 6.010294 8.300429 14.993484 6.949075 43 H 6.632548 5.939060 7.431595 14.704129 6.858798 44 H 3.263232 3.972657 4.035487 10.906207 4.128665 45 H 2.518332 4.195767 2.731538 9.136624 3.753642 46 H 5.580336 6.866372 2.969370 9.614849 6.580052 47 H 6.621919 7.852564 3.465351 10.532026 7.697608 48 H 6.029985 6.830431 4.170216 11.310420 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826347 3.914167 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483365 17 C 7.215636 4.762438 4.811307 3.914166 4.678146 18 C 6.677826 4.354933 4.269541 3.669999 4.344968 19 C 10.407888 8.932824 8.938991 8.923503 9.256189 20 C 7.403227 5.333028 5.288323 4.936961 5.476371 21 C 8.391757 6.365254 6.524825 6.143530 6.766199 22 C 9.277795 7.445273 7.594952 7.343104 7.880547 23 C 9.278766 7.635909 7.630116 7.537701 7.919523 24 C 8.396183 6.804053 6.609795 6.600682 6.860318 25 C 7.412560 5.606941 5.352698 5.237719 5.549602 26 C 3.204913 2.506327 1.524002 2.531156 3.007154 27 C 3.587847 3.567804 2.536758 3.624012 3.676449 28 C 4.217586 4.697862 3.806900 4.769330 4.685509 29 C 4.521862 5.053485 4.347885 5.121482 5.139293 30 C 4.218853 4.367512 3.843107 4.414574 4.681708 31 C 3.563530 3.090531 2.553902 3.112149 3.644760 32 H 3.131930 4.459646 5.181406 6.616777 7.566022 33 H 1.081521 2.857832 3.534896 4.811595 5.839042 34 H 4.335958 2.641028 1.931134 2.514722 3.078173 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138729 5.719274 5.869326 4.950119 5.679202 37 H 8.627268 6.511656 6.807049 6.303960 7.043401 38 H 10.116566 8.304754 8.554912 8.274615 8.861839 39 H 8.650905 7.269063 6.959450 7.081226 7.203112 40 H 6.859347 5.126791 4.640962 4.613297 4.772127 41 H 3.896888 3.818955 2.739077 3.875387 3.820020 42 H 5.345478 6.098431 5.430804 6.173393 6.108626 43 H 4.874333 5.044108 4.688132 5.085062 5.398925 44 H 2.738728 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997288 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092060 48 H 5.787804 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400321 26 C 3.861078 6.236529 5.759899 10.323072 6.779286 27 C 4.887445 7.253958 6.587898 10.602160 7.421271 28 C 6.137512 8.538921 7.937883 11.949951 8.802695 29 C 6.574839 8.974086 8.561758 12.972709 9.575967 30 C 5.854059 8.178066 7.946995 12.753233 9.093314 31 C 4.505956 6.812642 6.585397 11.492650 7.752480 32 H 6.796836 8.031588 7.134222 9.002432 7.239985 33 H 5.689145 7.595947 7.198526 11.306336 8.075359 34 H 2.495764 4.251782 3.235776 7.130277 3.835118 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735480 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775723 4.026675 2.685353 4.598117 2.150420 41 H 4.926012 7.182854 6.340639 9.870753 6.988756 42 H 7.640073 10.040857 9.639956 13.998112 10.649514 43 H 6.487423 8.717771 8.630202 13.626603 9.850527 44 H 3.344543 5.071125 4.942033 9.817060 6.063132 45 H 2.570085 3.922067 3.504009 8.052623 4.427768 46 H 2.756713 4.791871 4.175182 8.555621 5.069981 47 H 2.695437 4.495014 4.396458 9.427619 5.581916 48 H 3.437629 5.711870 5.399778 10.230782 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039262 9.088211 9.051439 7.958911 6.743586 27 C 8.741853 9.660653 9.427675 8.221717 7.128742 28 C 10.123727 11.046642 10.796260 9.572102 8.499429 29 C 10.855945 11.877907 11.756396 10.590673 9.437930 30 C 10.305149 11.424351 11.464036 10.394465 9.156288 31 C 8.941873 10.082104 10.177192 9.156395 7.889060 32 H 8.037854 8.492140 8.202421 7.416491 6.900958 33 H 9.087119 10.060655 10.124587 9.229572 8.163911 34 H 5.159273 6.045108 5.876339 4.760277 3.578633 35 H 6.797744 8.069430 8.394877 7.546077 6.169953 36 H 2.925083 4.245387 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134845 8.768144 7.507087 6.515315 42 H 11.935332 12.947747 12.800228 11.615195 10.482599 43 H 11.012033 12.183273 12.308780 11.288462 10.018307 44 H 7.008966 8.169723 8.489844 7.733261 6.498583 45 H 5.362462 6.454204 6.740756 6.028603 4.845924 46 H 6.426891 7.412560 7.281942 6.126537 4.895061 47 H 6.781601 7.935093 8.076595 7.110900 5.798650 48 H 7.826547 8.927468 8.917192 7.806480 6.524532 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469485 6.254177 7.026249 7.080646 33 H 3.040259 3.527256 3.895285 3.877555 3.430225 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287523 8.327884 9.606344 10.008029 9.165495 37 H 8.326414 9.167690 10.531436 11.147426 10.472945 38 H 10.061830 10.679240 12.065382 12.865165 12.364988 39 H 8.196445 8.277207 9.579721 10.692827 10.636788 40 H 5.934645 6.204074 7.555335 8.545904 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914034 4.965439 4.031947 45 H 3.457134 4.471224 5.688212 6.113003 5.416577 46 H 3.348273 3.695838 4.802792 5.519160 5.292184 47 H 4.008166 4.731922 5.658272 5.991890 5.437159 48 H 2.668164 3.178417 3.940006 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950612 4.913428 0.000000 35 H 2.795593 7.125433 4.725421 3.519428 0.000000 36 H 7.804266 8.852291 8.521394 5.292204 5.201299 37 H 9.091308 8.502441 9.252813 5.688007 6.804481 38 H 11.009245 9.259732 10.901132 7.068909 8.938571 39 H 9.471145 7.452734 9.514713 5.040324 8.089231 40 H 7.146278 6.508859 7.576495 2.788295 5.628600 41 H 3.371774 5.127275 4.112860 3.184805 4.515875 42 H 3.388295 7.785680 4.639518 6.936892 6.027645 43 H 2.134419 7.874712 3.947430 6.557148 4.532979 44 H 2.797412 5.164553 2.698690 3.628770 2.582696 45 H 4.098318 4.601374 3.800510 2.523085 3.094028 46 H 4.289817 7.314880 6.172591 2.630105 3.062831 47 H 4.443120 8.542944 6.760333 3.901382 2.515376 48 H 3.113499 7.776568 5.645934 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869265 10.176437 7.457812 5.543108 42 H 11.070237 12.230522 13.939303 11.678451 9.571280 43 H 9.653207 11.094006 13.090607 11.585132 9.263801 44 H 5.957506 7.007651 8.972109 8.262046 6.071105 45 H 4.828177 5.471308 7.275495 6.600958 4.537725 46 H 5.804943 6.862503 8.439991 6.354681 4.010002 47 H 5.388620 6.970185 8.868769 7.527574 5.132624 48 H 6.710727 8.106134 9.919333 8.072225 5.681514 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962650 4.503876 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524319 6.482466 6.128963 4.755612 4.375892 47 H 4.897001 6.912706 6.021865 4.917778 4.847730 48 H 3.518096 5.185989 4.624886 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116949339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000000 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000015 -0.000003314 -0.000001428 2 9 -0.000000936 -0.000001408 -0.000000311 3 9 0.000001266 0.000003256 0.000001031 4 8 0.000000526 0.000000994 0.000000200 5 7 -0.000001904 0.000000758 0.000001116 6 7 -0.000002278 0.000001464 0.000001123 7 7 -0.000002940 0.000002252 0.000001770 8 7 0.000000614 -0.000000980 -0.000000569 9 7 0.000001242 0.000001233 0.000000162 10 6 -0.000003053 0.000002519 0.000002279 11 6 -0.000002944 0.000001429 0.000001537 12 6 -0.000001567 -0.000000264 0.000000338 13 6 -0.000000094 0.000000040 -0.000000032 14 6 0.000000591 -0.000001205 -0.000000748 15 6 0.000002086 -0.000000876 -0.000001016 16 6 0.000000558 -0.000001638 -0.000000839 17 6 0.000000119 -0.000002936 -0.000001365 18 6 0.000000422 -0.000001701 -0.000000908 19 6 0.000001047 0.000000724 -0.000000089 20 6 0.000000609 -0.000001089 -0.000000636 21 6 0.000000087 -0.000001714 -0.000000767 22 6 0.000000330 -0.000001149 -0.000000605 23 6 0.000000974 0.000000095 -0.000000265 24 6 0.000001471 0.000000718 0.000000041 25 6 0.000001241 0.000000171 -0.000000322 26 6 0.000000001 0.000000505 0.000000225 27 6 0.000000649 0.000001692 0.000000495 28 6 0.000000674 0.000002106 0.000000793 29 6 0.000000234 0.000001390 0.000000530 30 6 -0.000000387 0.000000220 0.000000215 31 6 -0.000000518 -0.000000171 0.000000147 32 1 -0.000003037 0.000003190 0.000002316 33 1 -0.000002784 0.000000949 0.000001214 34 1 0.000000500 0.000000589 0.000000185 35 1 0.000000172 -0.000001828 -0.000000875 36 1 -0.000000044 -0.000003649 -0.000001629 37 1 -0.000000433 -0.000002635 -0.000001019 38 1 -0.000000127 -0.000001573 -0.000000654 39 1 0.000001908 0.000001688 0.000000133 40 1 0.000001639 0.000000608 -0.000000248 41 1 0.000001007 0.000002264 0.000000672 42 1 0.000000271 0.000001783 0.000000683 43 1 -0.000000760 -0.000000388 0.000000057 44 1 -0.000002029 -0.000000957 0.000000157 45 1 -0.000001601 -0.000000658 0.000000203 46 1 0.000002505 -0.000000183 -0.000000843 47 1 0.000002521 -0.000001733 -0.000001530 48 1 0.000002186 -0.000000589 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000071 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= -4.82D-11 DEPred=-5.83D-12 R= 8.27D+00 Trust test= 8.27D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.30429162D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.856622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.944544 6.662022 2 9 0 -2.015797 10.801307 2.890791 3 9 0 2.345715 9.537555 -0.061210 4 8 0 1.107295 8.410605 4.436682 5 7 0 1.135681 11.166809 5.059073 6 7 0 2.180032 10.896437 5.867479 7 7 0 2.709515 12.546040 4.417486 8 7 0 -0.482227 7.355804 6.490060 9 7 0 3.711482 4.228940 12.043231 10 6 0 3.096631 11.747687 5.447583 11 6 0 1.470294 12.146250 4.199440 12 6 0 -0.086456 10.391507 5.136536 13 6 0 -0.045273 9.172125 4.180288 14 6 0 -1.329650 8.305980 4.364294 15 6 0 -1.301571 7.077283 3.445349 16 6 0 -1.462150 7.859046 5.796979 17 6 0 -2.194874 7.254547 8.033976 18 6 0 -0.875725 7.013195 7.768933 19 6 0 2.937674 4.701911 11.323435 20 6 0 0.107753 6.425905 8.697055 21 6 0 -0.142649 6.375294 10.074506 22 6 0 0.779759 5.807947 10.939361 23 6 0 1.975787 5.288853 10.429610 24 6 0 2.242316 5.341886 9.057294 25 6 0 1.310362 5.908312 8.200339 26 6 0 0.058540 9.665422 2.742074 27 6 0 1.172704 9.356773 1.962727 28 6 0 1.261814 9.847911 0.669260 29 6 0 0.281009 10.645968 0.102859 30 6 0 -0.835393 10.960075 0.871449 31 6 0 -0.924254 10.467965 2.162714 32 1 0 4.075280 11.798921 5.903083 33 1 0 0.787137 12.529949 3.453947 34 1 0 0.980994 7.981503 5.302104 35 1 0 -2.195651 8.925382 4.117027 36 1 0 -2.751505 7.049325 8.936253 37 1 0 -1.056544 6.797010 10.478904 38 1 0 0.584886 5.771856 12.005115 39 1 0 3.171442 4.938637 8.670679 40 1 0 1.506025 5.947084 7.135046 41 1 0 1.964439 8.741279 2.369770 42 1 0 0.393630 11.009118 -0.911513 43 1 0 -1.635847 11.580383 0.485841 44 1 0 -0.933719 11.037851 4.901440 45 1 0 -0.172708 10.050769 6.169872 46 1 0 -0.412689 6.478408 3.654097 47 1 0 -2.188584 6.461757 3.609458 48 1 0 -1.281143 7.383892 2.397162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825012 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662386 4.225983 4.799451 0.000000 5 N 5.454614 3.842766 5.507808 2.825745 0.000000 6 N 5.983080 5.145357 6.084683 3.062238 1.348069 7 N 7.641387 5.263408 5.407592 4.435009 2.188806 8 N 2.555611 5.213258 7.461664 2.802775 4.380536 9 N 9.344185 12.639814 13.287747 9.062434 10.175817 10 C 7.256697 5.793940 5.982922 4.014410 2.081750 11 C 6.585896 3.959074 5.071961 3.760731 1.345452 12 C 4.073093 2.988923 5.801831 2.416363 1.449383 13 C 4.022430 2.863564 4.882691 1.405014 2.479047 14 C 2.842270 2.978030 5.883040 2.440264 3.839911 15 C 3.722896 3.832233 5.625974 2.926282 5.026780 16 C 1.734531 4.172451 7.185792 2.959168 4.270190 17 C 1.717148 6.250114 9.558301 5.018099 5.937039 18 C 2.539683 6.280591 8.835225 4.121774 5.351785 19 C 8.189207 11.526013 12.383215 8.033185 9.180649 20 C 3.984726 7.574054 9.560232 4.805091 6.063638 21 C 4.697105 8.643149 10.905255 6.122901 7.053177 22 C 6.072068 9.875639 11.720697 7.011843 7.963784 23 C 6.755773 10.156459 11.324558 6.812841 8.006173 24 C 6.293488 9.271599 10.038000 5.661746 7.151233 25 C 4.977502 7.949593 9.082761 4.524138 6.127793 26 C 5.240038 2.369646 3.620210 2.355026 2.963592 27 C 6.417399 3.621397 2.346265 2.649522 3.586775 28 C 7.575374 4.072701 1.343409 4.035244 4.585396 29 C 7.800311 3.615524 2.349150 4.945868 5.056263 30 C 6.866694 2.344419 3.607334 4.794237 4.632932 31 C 5.546936 1.353764 4.062536 3.678430 3.622238 32 H 8.060499 6.868067 6.608930 4.737082 3.123005 33 H 6.736638 3.340926 4.872362 4.247029 2.134493 34 H 4.172167 4.769327 5.748817 0.974185 3.198307 35 H 2.833388 2.248354 6.201324 3.358069 4.124222 36 H 2.453229 7.153058 10.636130 6.081904 6.862682 37 H 4.418207 8.633308 11.409643 6.617729 7.299010 38 H 6.771835 10.729857 12.762336 8.032253 8.812286 39 H 7.120628 9.730645 9.903422 5.851666 7.481854 40 H 4.918036 7.347136 8.085954 3.675472 5.629596 41 H 6.583259 4.511924 2.586328 2.261894 3.715156 42 H 8.832779 4.506222 2.588272 5.988721 6.018589 43 H 7.288776 2.556386 4.508353 5.760336 5.363475 44 H 4.097166 2.295551 6.134612 3.359191 2.079397 45 H 3.530572 3.835708 6.740343 2.707859 2.047266 46 H 4.207374 4.673333 5.547132 2.579956 5.133469 47 H 3.480912 4.402048 6.595013 3.917286 5.940507 48 H 4.618711 3.530171 4.882207 3.304303 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473400 6.435940 0.000000 9 N 9.216332 11.328287 7.629036 0.000000 10 C 1.319504 1.359532 5.760521 10.020587 0.000000 11 C 2.201843 1.320244 5.657530 11.368016 2.088465 12 C 2.434378 3.602291 3.347261 10.005199 3.473905 13 C 3.282048 4.362158 2.970689 10.018690 4.255715 14 C 4.613881 5.856262 2.477871 10.049943 5.710589 15 C 5.707382 6.851363 3.165306 10.352166 6.720550 16 C 4.743016 6.424462 1.301486 8.885934 6.002173 17 C 6.090720 8.070436 2.308049 7.753288 7.407952 18 C 5.294596 7.395845 1.381209 6.860333 6.601794 19 C 8.289368 10.453447 6.488481 1.157837 9.175721 20 C 5.682121 7.908219 2.466498 5.386132 6.914753 21 C 6.598080 8.843915 3.731617 4.830843 7.795123 22 C 7.319663 9.573959 4.876961 3.508104 8.414750 23 C 7.231857 9.452553 5.082732 2.596118 8.233675 24 C 6.405610 8.581720 4.250846 3.508977 7.402307 25 C 5.574940 7.767049 2.869436 4.832545 6.698262 26 C 3.972943 4.258243 4.435556 11.375889 4.570077 27 C 4.316522 4.308022 5.219139 11.591231 4.643510 28 C 5.381822 4.839932 6.567647 12.920563 5.459677 29 C 6.074526 5.303199 7.225236 13.982807 6.140650 30 C 5.835850 5.258901 6.684630 13.812710 6.084582 31 C 4.852366 4.754648 5.348537 12.571400 5.347482 32 H 2.099455 2.151859 6.391924 9.753891 1.080675 33 H 3.230116 2.150396 6.131968 12.297737 3.149647 34 H 3.202215 4.960377 1.985888 8.184137 4.322178 35 H 5.108398 6.104105 3.321247 10.944199 6.143617 36 H 6.966900 8.969720 3.350733 7.705718 8.273216 37 H 6.967493 9.163806 4.068534 5.637037 8.189764 38 H 8.153306 10.391137 5.836391 3.486781 9.220664 39 H 6.658544 8.727864 4.893576 3.488470 7.533731 40 H 5.153359 7.237386 2.520643 5.648570 6.246964 41 H 4.114019 4.384574 4.988236 10.816155 4.448964 42 H 7.011324 6.010299 8.300429 14.993478 6.949087 43 H 6.632552 5.939066 7.431592 14.704112 6.858806 44 H 3.263230 3.972657 4.035471 10.906161 4.128663 45 H 2.518329 4.195765 2.731512 9.136574 3.753639 46 H 5.580344 6.866373 2.969402 9.614909 6.580062 47 H 6.621922 7.852566 3.465378 10.532084 7.697613 48 H 6.029992 6.830434 4.170236 11.310468 6.892944 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826347 3.914166 2.550840 1.534583 0.000000 16 C 5.434287 2.956700 2.519009 1.506616 2.483365 17 C 7.215669 4.762469 4.811320 3.914166 4.678131 18 C 6.677824 4.354935 4.269543 3.670002 4.344978 19 C 10.407818 8.932782 8.938978 8.923509 9.256232 20 C 7.403202 5.333012 5.288319 4.936965 5.476394 21 C 8.391777 6.365271 6.524841 6.143537 6.766211 22 C 9.277793 7.445275 7.594960 7.343111 7.880568 23 C 9.278708 7.635873 7.630105 7.537707 7.919561 24 C 8.396078 6.803984 6.609764 6.600685 6.860369 25 C 7.412465 5.606873 5.352666 5.237721 5.549650 26 C 3.204914 2.506326 1.524001 2.531156 3.007152 27 C 3.587844 3.567803 2.536758 3.624012 3.676449 28 C 4.217582 4.697859 3.806900 4.769330 4.685509 29 C 4.521861 5.053482 4.347885 5.121483 5.139291 30 C 4.218854 4.367509 3.843107 4.414575 4.681704 31 C 3.563531 3.090528 2.553902 3.112150 3.644756 32 H 3.131930 4.459647 5.181412 6.616780 7.566032 33 H 1.081521 2.857831 3.534891 4.811593 5.839036 34 H 4.335943 2.641019 1.931133 2.514726 3.078190 35 H 4.880567 2.763625 2.165412 1.093049 2.160093 36 H 8.138773 5.719311 5.869341 4.950117 5.679182 37 H 8.627337 6.511711 6.807084 6.303970 7.043400 38 H 10.116591 8.304774 8.554931 8.274623 8.861854 39 H 8.650755 7.268966 6.959403 7.081228 7.203174 40 H 6.859207 5.126689 4.640906 4.613297 4.772191 41 H 3.896883 3.818955 2.739077 3.875388 3.820022 42 H 5.345477 6.098428 5.430803 6.173394 6.108624 43 H 4.874335 5.044106 4.688131 5.085063 5.398920 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764583 4.187956 46 H 5.997287 4.197189 2.769112 2.164536 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715914 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315582 5.195904 4.264232 1.438281 2.790015 24 C 5.539749 4.939039 3.765013 2.455297 2.420998 25 C 4.155518 3.758551 2.487137 3.722536 1.400320 26 C 3.861079 6.236539 5.759902 10.323062 6.779283 27 C 4.887446 7.253965 6.587902 10.602156 7.421272 28 C 6.137513 8.538927 7.937887 11.949949 8.802697 29 C 6.574841 8.974093 8.561762 12.972702 9.575967 30 C 5.854062 8.178075 7.946997 12.753221 9.093311 31 C 4.505959 6.812653 6.585399 11.492635 7.752476 32 H 6.796837 8.031617 7.134214 9.002328 7.239948 33 H 5.689149 7.595980 7.198526 11.306273 8.075338 34 H 2.495766 4.251791 3.235780 7.130270 3.835117 35 H 2.120691 4.258424 4.328404 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817972 2.735472 2.724586 4.588731 2.160623 38 H 6.862047 5.069062 4.649682 2.673028 3.405687 39 H 6.185234 5.879301 4.636431 2.673537 3.405709 40 H 3.775723 4.026684 2.685356 4.598117 2.150420 41 H 4.926013 7.182860 6.340644 9.870754 6.988760 42 H 7.640075 10.040864 9.639959 13.998107 10.649514 43 H 6.487427 8.717782 8.630204 13.626589 9.850524 44 H 3.344552 5.071162 4.942038 9.817018 6.063118 45 H 2.570089 3.922104 3.504010 8.052576 4.427748 46 H 2.756714 4.791860 4.175198 8.555678 5.070014 47 H 2.695435 4.494988 4.396467 9.427674 5.581943 48 H 3.437629 5.711857 5.399788 10.230826 6.521918 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039277 9.088222 9.051430 7.958885 6.743559 27 C 8.741872 9.660669 9.427673 8.221695 7.128720 28 C 10.123747 11.046658 10.796258 9.572083 8.499409 29 C 10.855961 11.877919 11.756391 10.590652 9.437909 30 C 10.305162 11.424358 11.464027 10.394440 9.156265 31 C 8.941885 10.082110 10.177180 9.156368 7.889034 32 H 8.037874 8.492132 8.202335 7.416340 6.900828 33 H 9.087138 10.060654 10.124535 9.229479 8.163827 34 H 5.159293 6.045122 5.876333 4.760248 3.578599 35 H 6.797744 8.069430 8.394875 7.546074 6.169949 36 H 2.925076 4.245384 5.260861 5.279039 4.282784 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409046 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330706 9.134866 8.768146 7.507067 6.515294 42 H 11.935349 12.947760 12.800224 11.615175 10.482580 43 H 11.012043 12.183277 12.308769 11.288437 10.018284 44 H 7.008983 8.169724 8.489809 7.733197 6.498523 45 H 5.362480 6.454204 6.740715 6.028526 4.845848 46 H 6.426913 7.412592 7.281994 6.126604 4.895124 47 H 6.781606 7.935112 8.076643 7.110971 5.798717 48 H 7.826561 8.927490 8.917230 7.806530 6.524577 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538771 5.469500 6.254193 7.026264 7.080657 33 H 3.040251 3.527243 3.895270 3.877543 3.430219 34 H 3.200040 3.616567 5.002558 5.884004 5.639313 35 H 2.742176 4.021557 4.969127 5.020738 4.064979 36 H 7.287535 8.327892 9.606351 10.008038 9.165506 37 H 8.326448 9.167726 10.531472 11.147458 10.472974 38 H 10.061850 10.679266 12.065408 12.865186 12.365004 39 H 8.196403 8.277168 9.579685 10.692790 10.636749 40 H 5.934598 6.204028 7.555295 8.545866 8.357329 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744267 3.987364 4.914028 4.965432 4.031940 45 H 3.457133 4.471223 5.688211 6.113000 5.416574 46 H 3.348268 3.695834 4.802787 5.519153 5.292177 47 H 4.008165 4.731923 5.658273 5.991890 5.437157 48 H 2.668163 3.178420 3.940008 4.283139 3.913511 31 32 33 34 35 31 C 0.000000 32 H 6.384132 0.000000 33 H 2.974545 4.164679 0.000000 34 H 4.434888 4.950602 4.913412 0.000000 35 H 2.795595 7.125432 4.725420 3.519429 0.000000 36 H 7.804278 8.852331 8.521437 5.292215 5.201297 37 H 9.091337 8.502521 9.252878 5.688044 6.804484 38 H 11.009260 9.259760 10.901156 7.068932 8.938571 39 H 9.471103 7.452517 9.514579 5.040277 8.089225 40 H 7.146237 6.508671 7.576371 2.788224 5.628596 41 H 3.371775 5.127292 4.112846 3.184808 4.515877 42 H 3.388295 7.785695 4.639506 6.936894 6.027649 43 H 2.134419 7.874721 3.947427 6.557148 4.532982 44 H 2.797406 5.164551 2.698691 3.628763 2.582693 45 H 4.098315 4.601371 3.800510 2.523077 3.094021 46 H 4.289811 7.314892 6.172583 2.630128 3.062831 47 H 4.443118 8.542951 6.760329 3.901397 2.515377 48 H 3.113493 7.776581 5.645925 3.730025 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305716 0.000000 38 H 4.709708 2.464662 0.000000 39 H 6.293396 4.959747 4.301510 0.000000 40 H 4.752456 4.297734 4.959514 2.479667 0.000000 41 H 8.259632 8.869304 10.176468 7.457774 5.543060 42 H 11.070245 12.230554 13.939325 11.678416 9.571245 43 H 9.653219 11.094032 13.090620 11.585094 9.263765 44 H 5.957550 7.007704 8.972127 8.261956 6.071018 45 H 4.828221 5.471368 7.275515 6.600854 4.537614 46 H 5.804927 6.862510 8.440017 6.354761 4.010084 47 H 5.388586 6.970165 8.868775 7.527665 5.132718 48 H 6.710708 8.106135 9.919350 8.072286 5.681572 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962643 4.503870 0.000000 45 H 4.552246 7.168347 6.065369 1.778310 0.000000 46 H 3.524317 6.482459 6.128956 4.755613 4.375898 47 H 4.897004 6.912706 6.021863 4.917778 4.847730 48 H 3.518103 5.185987 4.624878 4.443369 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120277442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000016 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2930 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000129 -0.000003161 -0.000001378 2 9 -0.000001134 -0.000001311 -0.000000310 3 9 0.000001192 0.000003287 0.000001100 4 8 0.000000433 0.000000899 0.000000454 5 7 -0.000002561 0.000000837 0.000000948 6 7 -0.000002391 0.000001955 0.000001898 7 7 -0.000003506 0.000002927 0.000002553 8 7 0.000000862 -0.000001045 -0.000000744 9 7 0.000001300 0.000001142 0.000000167 10 6 -0.000002352 0.000001833 0.000001177 11 6 -0.000002513 0.000000991 0.000001136 12 6 -0.000001220 -0.000000215 0.000000308 13 6 -0.000000137 -0.000000107 0.000000284 14 6 0.000000751 -0.000001075 -0.000000707 15 6 0.000001966 -0.000000952 -0.000001021 16 6 0.000000213 -0.000001755 -0.000000777 17 6 -0.000000023 -0.000002942 -0.000001189 18 6 0.000000453 -0.000001559 -0.000001173 19 6 0.000000919 0.000000835 -0.000000166 20 6 0.000000476 -0.000001051 -0.000000552 21 6 0.000000076 -0.000001591 -0.000000654 22 6 0.000000247 -0.000001077 -0.000000521 23 6 0.000001019 0.000000038 -0.000000023 24 6 0.000001312 0.000000784 -0.000000376 25 6 0.000001518 -0.000000078 -0.000000418 26 6 0.000000177 0.000000512 0.000000063 27 6 0.000000550 0.000001648 0.000000671 28 6 0.000000759 0.000002120 0.000000513 29 6 0.000000121 0.000001457 0.000000631 30 6 -0.000000367 0.000000189 0.000000229 31 6 -0.000000334 -0.000000307 -0.000000203 32 1 -0.000003077 0.000003184 0.000002400 33 1 -0.000002705 0.000001003 0.000001313 34 1 0.000000556 0.000000691 -0.000000080 35 1 0.000000174 -0.000001989 -0.000000871 36 1 -0.000000037 -0.000003742 -0.000001532 37 1 -0.000000423 -0.000002539 -0.000001004 38 1 -0.000000127 -0.000001525 -0.000000650 39 1 0.000001950 0.000001601 0.000000111 40 1 0.000001601 0.000000582 -0.000000237 41 1 0.000000990 0.000002286 0.000000732 42 1 0.000000303 0.000001768 0.000000696 43 1 -0.000000800 -0.000000397 0.000000090 44 1 -0.000001966 -0.000001035 0.000000270 45 1 -0.000001728 -0.000000638 0.000000204 46 1 0.000002534 -0.000000155 -0.000000842 47 1 0.000002592 -0.000001707 -0.000001543 48 1 0.000002227 -0.000000616 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000094 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= 1.05D-11 DEPred=-4.86D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.71107152D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495675D-03 Quartic linear search produced a step of -0.59026. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 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0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 -0.00000 0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.847335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.944583 6.662035 2 9 0 -2.015803 10.801293 2.890779 3 9 0 2.345728 9.537559 -0.061201 4 8 0 1.107303 8.410624 4.436693 5 7 0 1.135660 11.166831 5.059074 6 7 0 2.180013 10.896469 5.867481 7 7 0 2.709486 12.546071 4.417483 8 7 0 -0.482223 7.355797 6.490059 9 7 0 3.711466 4.228883 12.043215 10 6 0 3.096608 11.747720 5.447580 11 6 0 1.470268 12.146271 4.199437 12 6 0 -0.086469 10.391517 5.136535 13 6 0 -0.045270 9.172133 4.180292 14 6 0 -1.329641 8.305975 4.364294 15 6 0 -1.301541 7.077272 3.445359 16 6 0 -1.462144 7.859051 5.796981 17 6 0 -2.194861 7.254583 8.033989 18 6 0 -0.875718 7.013205 7.768937 19 6 0 2.937661 4.701867 11.323423 20 6 0 0.107755 6.425902 8.697055 21 6 0 -0.142628 6.375325 10.074512 22 6 0 0.779775 5.807964 10.939362 23 6 0 1.975779 5.288824 10.429602 24 6 0 2.242290 5.341824 9.057282 25 6 0 1.310340 5.908263 8.200331 26 6 0 0.058544 9.665424 2.742075 27 6 0 1.172712 9.356780 1.962733 28 6 0 1.261823 9.847911 0.669264 29 6 0 0.281014 10.645957 0.102855 30 6 0 -0.835393 10.960059 0.871440 31 6 0 -0.924255 10.467955 2.162708 32 1 0 4.075256 11.798962 5.903080 33 1 0 0.787108 12.529964 3.453944 34 1 0 0.980998 7.981514 5.302111 35 1 0 -2.195646 8.925366 4.117017 36 1 0 -2.751489 7.049374 8.936271 37 1 0 -1.056504 6.797077 10.478915 38 1 0 0.584917 5.771898 12.005120 39 1 0 3.171397 4.938539 8.670660 40 1 0 1.505988 5.947011 7.135033 41 1 0 1.964451 8.741293 2.369783 42 1 0 0.393635 11.009103 -0.911519 43 1 0 -1.635851 11.580359 0.485826 44 1 0 -0.933738 11.037852 4.901435 45 1 0 -0.172722 10.050782 6.169872 46 1 0 -0.412655 6.478408 3.654118 47 1 0 -2.188549 6.461738 3.609464 48 1 0 -1.281107 7.383874 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824997 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454581 3.842765 5.507813 2.825745 0.000000 6 N 5.983049 5.145356 6.084683 3.062235 1.348069 7 N 7.641354 5.263405 5.407594 4.435006 2.188806 8 N 2.555611 5.213264 7.461662 2.802778 4.380552 9 N 9.344183 12.639828 13.287745 9.062439 10.175859 10 C 7.256665 5.793937 5.982917 4.014403 2.081751 11 C 6.585863 3.959071 5.071967 3.760730 1.345452 12 C 4.073061 2.988924 5.801834 2.416362 1.449382 13 C 4.022417 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978032 5.883038 2.440264 3.839911 15 C 3.722918 3.832240 5.625970 2.926278 5.026780 16 C 1.734530 4.172450 7.185790 2.959168 4.270187 17 C 1.717148 6.250106 9.558297 5.018094 5.937018 18 C 2.539683 6.280592 8.835222 4.121772 5.351786 19 C 8.189206 11.526027 12.383213 8.033190 9.180688 20 C 3.984725 7.574060 9.560229 4.805091 6.063654 21 C 4.697106 8.643147 10.905242 6.122889 7.053167 22 C 6.072068 9.875641 11.720686 7.011834 7.963787 23 C 6.755771 10.156471 11.324556 6.812844 8.006206 24 C 6.293486 9.271618 10.038008 5.661763 7.151293 25 C 4.977500 7.949611 9.082770 4.524158 6.127849 26 C 5.240028 2.369646 3.620210 2.355026 2.963593 27 C 6.417393 3.621397 2.346265 2.649522 3.586779 28 C 7.575368 4.072701 1.343409 4.035244 4.585400 29 C 7.800303 3.615524 2.349150 4.945869 5.056266 30 C 6.866684 2.344419 3.607334 4.794238 4.632934 31 C 5.546924 1.353764 4.062536 3.678431 3.622239 32 H 8.060468 6.868064 6.608922 4.737074 3.123005 33 H 6.736606 3.340924 4.872374 4.247032 2.134494 34 H 4.172159 4.769328 5.748815 0.974185 3.198316 35 H 2.833387 2.248357 6.201320 3.358069 4.124226 36 H 2.453230 7.153049 10.636126 6.081897 6.862655 37 H 4.418208 8.633296 11.409622 6.617706 7.298973 38 H 6.771836 10.729855 12.762319 8.032239 8.812275 39 H 7.120626 9.730671 9.903439 5.851695 7.481938 40 H 4.918032 7.347160 8.085975 3.675511 5.629678 41 H 6.583254 4.511924 2.586328 2.261893 3.715160 42 H 8.832773 4.506222 2.588272 5.988721 6.018592 43 H 7.288765 2.556385 4.508353 5.760336 5.363476 44 H 4.097128 2.295553 6.134618 3.359190 2.079397 45 H 3.530535 3.835710 6.740345 2.707857 2.047267 46 H 4.207394 4.673340 5.547132 2.579952 5.133467 47 H 3.480947 4.402055 6.595008 3.917283 5.940507 48 H 4.618732 3.530182 4.882200 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473417 6.435955 0.000000 9 N 9.216384 11.328343 7.629034 0.000000 10 C 1.319504 1.359532 5.760537 10.020647 0.000000 11 C 2.201843 1.320244 5.657544 11.368062 2.088465 12 C 2.434378 3.602291 3.347274 10.005228 3.473904 13 C 3.282046 4.362156 2.970694 10.018700 4.255711 14 C 4.613881 5.856260 2.477868 10.049938 5.710586 15 C 5.707377 6.851359 3.165289 10.352134 6.720542 16 C 4.743014 6.424458 1.301486 8.885932 6.002170 17 C 6.090699 8.070415 2.308050 7.753286 7.407931 18 C 5.294598 7.395846 1.381209 6.860332 6.601796 19 C 8.289417 10.453497 6.488479 1.157837 9.175775 20 C 5.682140 7.908237 2.466498 5.386131 6.914773 21 C 6.598069 8.843904 3.731615 4.830843 7.795113 22 C 7.319667 9.573964 4.876959 3.508104 8.414754 23 C 7.231898 9.452595 5.082731 2.596118 8.233720 24 C 6.405683 8.581793 4.250846 3.508976 7.402385 25 C 5.575008 7.767112 2.869437 4.832544 6.698332 26 C 3.972941 4.258240 4.435559 11.375896 4.570071 27 C 4.316521 4.308021 5.219140 11.591234 4.643504 28 C 5.381822 4.839932 6.567647 12.920565 5.459672 29 C 6.074525 5.303199 7.225237 13.982812 6.140646 30 C 5.835849 5.258899 6.684632 13.812719 6.084579 31 C 4.852365 4.754645 5.348541 12.571410 5.347478 32 H 2.099454 2.151859 6.391938 9.753958 1.080675 33 H 3.230116 2.150396 6.131982 12.297780 3.149647 34 H 3.202224 4.960384 1.985890 8.184142 4.322184 35 H 5.108401 6.104106 3.321248 10.944201 6.143618 36 H 6.966873 8.969691 3.350733 7.705715 8.273189 37 H 6.967451 9.163764 4.068530 5.637038 8.189721 38 H 8.153293 10.391124 5.836389 3.486782 9.220650 39 H 6.658647 8.727968 4.893577 3.488468 7.533843 40 H 5.153459 7.237478 2.520646 5.648570 6.247064 41 H 4.114018 4.384574 4.988235 10.816154 4.448957 42 H 7.011324 6.010299 8.300429 14.993482 6.949083 43 H 6.632551 5.939064 7.431594 14.704123 6.858803 44 H 3.263231 3.972658 4.035482 10.906190 4.128665 45 H 2.518330 4.195767 2.731529 9.136606 3.753641 46 H 5.580337 6.866369 2.969379 9.614867 6.580051 47 H 6.621919 7.852563 3.465359 10.532044 7.697607 48 H 6.029986 6.830430 4.170222 11.310435 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547807 1.560029 0.000000 15 C 5.826346 3.914167 2.550840 1.534583 0.000000 16 C 5.434284 2.956697 2.519007 1.506616 2.483365 17 C 7.215648 4.762449 4.811312 3.914166 4.678140 18 C 6.677825 4.354934 4.269542 3.670000 4.344970 19 C 10.407861 8.932809 8.938986 8.923505 9.256202 20 C 7.403217 5.333023 5.288322 4.936963 5.476378 21 C 8.391767 6.365263 6.524833 6.143533 6.766201 22 C 9.277796 7.445277 7.594956 7.343107 7.880552 23 C 9.278743 7.635896 7.630112 7.537703 7.919535 24 C 8.396140 6.804026 6.609782 6.600683 6.860335 25 C 7.412521 5.606914 5.352685 5.237719 5.549618 26 C 3.204913 2.506327 1.524001 2.531156 3.007153 27 C 3.587847 3.567805 2.536758 3.624011 3.676447 28 C 4.217586 4.697862 3.806900 4.769329 4.685507 29 C 4.521863 5.053485 4.347885 5.121482 5.139292 30 C 4.218855 4.367512 3.843107 4.414574 4.681708 31 C 3.563531 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459646 5.181406 6.616776 7.566023 33 H 1.081521 2.857832 3.534893 4.811595 5.839039 34 H 4.335951 2.641025 1.931134 2.514722 3.078176 35 H 4.880569 2.763630 2.165413 1.093049 2.160093 36 H 8.138745 5.719287 5.869332 4.950118 5.679194 37 H 8.627299 6.511681 6.807065 6.303964 7.043399 38 H 10.116579 8.304765 8.554921 8.274618 8.861842 39 H 8.650842 7.269024 6.959430 7.081226 7.203133 40 H 6.859288 5.126749 4.640939 4.613296 4.772149 41 H 3.896887 3.818956 2.739077 3.875386 3.820017 42 H 5.345480 6.098431 5.430804 6.173393 6.108625 43 H 4.874335 5.044108 4.688132 5.085063 5.398925 44 H 2.738729 1.091277 2.188683 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997286 4.197187 2.769112 2.164535 1.091942 47 H 6.785935 4.711035 3.502245 2.169954 1.092060 48 H 5.787802 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400321 26 C 3.861078 6.236533 5.759900 10.323069 6.779285 27 C 4.887445 7.253960 6.587899 10.602159 7.421271 28 C 6.137512 8.538923 7.937884 11.949950 8.802696 29 C 6.574839 8.974088 8.561760 12.972707 9.575967 30 C 5.854060 8.178069 7.946996 12.753229 9.093314 31 C 4.505957 6.812647 6.585398 11.492645 7.752479 32 H 6.796834 8.031596 7.134216 9.002389 7.239968 33 H 5.689146 7.595960 7.198527 11.306312 8.075352 34 H 2.495764 4.251785 3.235777 7.130275 3.835118 35 H 2.120691 4.258425 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817970 2.735476 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649682 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775723 4.026680 2.685354 4.598117 2.150420 41 H 4.926012 7.182856 6.340640 9.870753 6.988757 42 H 7.640073 10.040859 9.639957 13.998110 10.649514 43 H 6.487425 8.717775 8.630203 13.626598 9.850527 44 H 3.344547 5.071140 4.942036 9.817045 6.063128 45 H 2.570086 3.922080 3.504010 8.052606 4.427762 46 H 2.756713 4.791866 4.175185 8.555639 5.069990 47 H 2.695437 4.495004 4.396459 9.427637 5.581924 48 H 3.437629 5.711865 5.399780 10.230795 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039269 9.088217 9.051436 7.958900 6.743575 27 C 8.741862 9.660660 9.427675 8.221708 7.128732 28 C 10.123736 11.046650 10.796260 9.572094 8.499420 29 C 10.855952 11.877913 11.756394 10.590664 9.437921 30 C 10.305156 11.424356 11.464033 10.394455 9.156279 31 C 8.941880 10.082108 10.177188 9.156384 7.889049 32 H 8.037863 8.492137 8.202385 7.416426 6.900902 33 H 9.087129 10.060657 10.124567 9.229534 8.163876 34 H 5.159282 6.045115 5.876337 4.760265 3.578619 35 H 6.797745 8.069431 8.394877 7.546076 6.169951 36 H 2.925079 4.245386 5.260859 5.279034 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330692 9.134854 8.768145 7.507078 6.515305 42 H 11.935340 12.947754 12.800226 11.615186 10.482591 43 H 11.012039 12.183276 12.308776 11.288452 10.018298 44 H 7.008975 8.169726 8.489832 7.733236 6.498560 45 H 5.362472 6.454207 6.740742 6.028573 4.845894 46 H 6.426896 7.412568 7.281958 6.126559 4.895082 47 H 6.781600 7.935097 8.076610 7.110925 5.798673 48 H 7.826550 8.927473 8.917203 7.806496 6.524546 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469492 6.254186 7.026258 7.080652 33 H 3.040255 3.527251 3.895280 3.877552 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064977 36 H 7.287528 8.327887 9.606346 10.008032 9.165499 37 H 8.326430 9.167706 10.531452 11.147441 10.472959 38 H 10.061840 10.679252 12.065394 12.865175 12.364996 39 H 8.196427 8.277190 9.579705 10.692811 10.636771 40 H 5.934625 6.204054 7.555317 8.545887 8.357351 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031945 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348271 3.695835 4.802789 5.519158 5.292183 47 H 4.008166 4.731920 5.658269 5.991889 5.437159 48 H 2.668164 3.178415 3.940004 4.283139 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950606 4.913421 0.000000 35 H 2.795594 7.125433 4.725423 3.519428 0.000000 36 H 7.804271 8.852304 8.521411 5.292208 5.201299 37 H 9.091322 8.502475 9.252843 5.688023 6.804483 38 H 11.009253 9.259745 10.901145 7.068920 8.938572 39 H 9.471128 7.452641 9.514657 5.040305 8.089228 40 H 7.146261 6.508778 7.576443 2.788266 5.628598 41 H 3.371775 5.127283 4.112854 3.184806 4.515874 42 H 3.388295 7.785689 4.639515 6.936893 6.027646 43 H 2.134419 7.874717 3.947430 6.557148 4.532980 44 H 2.797410 5.164552 2.698692 3.628768 2.582697 45 H 4.098317 4.601373 3.800511 2.523083 3.094026 46 H 4.289817 7.314880 6.172587 2.630110 3.062831 47 H 4.443121 8.542944 6.760332 3.901384 2.515377 48 H 3.113499 7.776570 5.645931 3.730011 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464662 0.000000 39 H 6.293390 4.959748 4.301510 0.000000 40 H 4.752449 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869282 10.176451 7.457795 5.543087 42 H 11.070240 12.230537 13.939314 11.678436 9.571265 43 H 9.653211 11.094019 13.090614 11.585116 9.263786 44 H 5.957522 7.007676 8.972120 8.262010 6.071070 45 H 4.828193 5.471336 7.275506 6.600916 4.537680 46 H 5.804936 6.862502 8.439997 6.354708 4.010030 47 H 5.388607 6.970174 8.868767 7.527607 5.132658 48 H 6.710720 8.106133 9.919337 8.072245 5.681534 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962648 4.503874 0.000000 45 H 4.552246 7.168349 6.065372 1.778310 0.000000 46 H 3.524315 6.482464 6.128963 4.755613 4.375893 47 H 4.896998 6.912705 6.021866 4.917780 4.847729 48 H 3.518093 5.185987 4.624886 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118617481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000010 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000017 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1360 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1361 734. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 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 0.000000135 -0.000003293 -0.000001479 2 9 -0.000001015 -0.000001397 -0.000000289 3 9 0.000001243 0.000003288 0.000001059 4 8 0.000000497 0.000000904 0.000000279 5 7 -0.000002321 0.000000808 0.000000982 6 7 -0.000002107 0.000001407 0.000001400 7 7 -0.000003242 0.000002281 0.000002112 8 7 0.000000670 -0.000000995 -0.000000673 9 7 0.000001209 0.000001209 0.000000129 10 6 -0.000002850 0.000002599 0.000001855 11 6 -0.000002553 0.000001474 0.000001400 12 6 -0.000001555 -0.000000372 0.000000321 13 6 -0.000000098 0.000000039 0.000000033 14 6 0.000000644 -0.000001185 -0.000000674 15 6 0.000002029 -0.000000895 -0.000001010 16 6 0.000000299 -0.000001647 -0.000000956 17 6 0.000000109 -0.000002869 -0.000001301 18 6 0.000000418 -0.000001752 -0.000000782 19 6 0.000001274 0.000000626 0.000000116 20 6 0.000000617 -0.000001076 -0.000000617 21 6 0.000000094 -0.000001646 -0.000000839 22 6 0.000000208 -0.000001019 -0.000000540 23 6 0.000000866 0.000000129 -0.000000262 24 6 0.000001394 0.000000691 -0.000000247 25 6 0.000001212 0.000000132 -0.000000330 26 6 0.000000033 0.000000482 0.000000184 27 6 0.000000650 0.000001683 0.000000531 28 6 0.000000687 0.000002111 0.000000734 29 6 0.000000206 0.000001408 0.000000538 30 6 -0.000000352 0.000000200 0.000000195 31 6 -0.000000471 -0.000000209 0.000000059 32 1 -0.000003102 0.000003175 0.000002335 33 1 -0.000002772 0.000000939 0.000001270 34 1 0.000000577 0.000000636 0.000000107 35 1 0.000000189 -0.000001846 -0.000000865 36 1 -0.000000015 -0.000003665 -0.000001593 37 1 -0.000000400 -0.000002564 -0.000001009 38 1 -0.000000082 -0.000001536 -0.000000620 39 1 0.000001933 0.000001598 0.000000137 40 1 0.000001609 0.000000560 -0.000000251 41 1 0.000001009 0.000002283 0.000000701 42 1 0.000000280 0.000001778 0.000000703 43 1 -0.000000776 -0.000000395 0.000000068 44 1 -0.000002010 -0.000000945 0.000000166 45 1 -0.000001626 -0.000000636 0.000000257 46 1 0.000002510 -0.000000172 -0.000000853 47 1 0.000002544 -0.000001724 -0.000001538 48 1 0.000002203 -0.000000602 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003665 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000056 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= 3.37D-11 DEPred=-3.85D-11 R=-8.75D-01 Trust test=-8.75D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.18577984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 -0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12109 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22660 -0.00000 0.00000 0.00000 0.00000 1.22661 D6 -0.89398 0.00000 0.00000 0.00000 0.00000 -0.89398 D7 -2.99175 -0.00000 0.00000 0.00000 0.00000 -2.99175 D8 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 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0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.636670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944597 6.662038 2 9 0 -2.015806 10.801282 2.890773 3 9 0 2.345741 9.537572 -0.061193 4 8 0 1.107308 8.410629 4.436696 5 7 0 1.135648 11.166839 5.059075 6 7 0 2.180007 10.896479 5.867475 7 7 0 2.709460 12.546096 4.417488 8 7 0 -0.482221 7.355790 6.490056 9 7 0 3.711457 4.228858 12.043209 10 6 0 3.096594 11.747740 5.447576 11 6 0 1.470245 12.146288 4.199444 12 6 0 -0.086475 10.391516 5.136535 13 6 0 -0.045269 9.172132 4.180292 14 6 0 -1.329635 8.305968 4.364291 15 6 0 -1.301525 7.077263 3.445359 16 6 0 -1.462141 7.859048 5.796979 17 6 0 -2.194855 7.254598 8.033994 18 6 0 -0.875715 7.013208 7.768937 19 6 0 2.937655 4.701847 11.323418 20 6 0 0.107756 6.425901 8.697055 21 6 0 -0.142608 6.375362 10.074516 22 6 0 0.779793 5.807996 10.939365 23 6 0 1.975774 5.288810 10.429599 24 6 0 2.242267 5.341773 9.057273 25 6 0 1.310320 5.908218 8.200323 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172720 9.356786 1.962738 28 6 0 1.261832 9.847918 0.669268 29 6 0 0.281020 10.645959 0.102857 30 6 0 -0.835391 10.960054 0.871439 31 6 0 -0.924254 10.467950 2.162705 32 1 0 4.075244 11.798986 5.903071 33 1 0 0.787078 12.529982 3.453957 34 1 0 0.981003 7.981516 5.302112 35 1 0 -2.195643 8.925354 4.117010 36 1 0 -2.751479 7.049397 8.936278 37 1 0 -1.056466 6.797151 10.478922 38 1 0 0.584951 5.771959 12.005128 39 1 0 3.171357 4.938453 8.670647 40 1 0 1.505951 5.946936 7.135022 41 1 0 1.964460 8.741304 2.369790 42 1 0 0.393643 11.009106 -0.911516 43 1 0 -1.635851 11.580350 0.485822 44 1 0 -0.933749 11.037845 4.901436 45 1 0 -0.172726 10.050779 6.169873 46 1 0 -0.412638 6.478404 3.654124 47 1 0 -2.188532 6.461726 3.609462 48 1 0 -1.281087 7.383862 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454563 3.842763 5.507811 2.825748 0.000000 6 N 5.983037 5.145353 6.084670 3.062232 1.348069 7 N 7.641336 5.263399 5.407595 4.435014 2.188806 8 N 2.555611 5.213265 7.461662 2.802779 4.380559 9 N 9.344182 12.639833 13.287745 9.062440 10.175878 10 C 7.256651 5.793932 5.982905 4.014405 2.081751 11 C 6.585843 3.959066 5.071974 3.760739 1.345452 12 C 4.073043 2.988925 5.801834 2.416362 1.449382 13 C 4.022410 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978032 5.883039 2.440264 3.839912 15 C 3.722929 3.832242 5.625974 2.926276 5.026780 16 C 1.734530 4.172448 7.185791 2.959169 4.270186 17 C 1.717148 6.250099 9.558296 5.018091 5.937004 18 C 2.539682 6.280589 8.835221 4.121771 5.351783 19 C 8.189205 11.526031 12.383213 8.033191 9.180705 20 C 3.984725 7.574060 9.560229 4.805091 6.063658 21 C 4.697107 8.643136 10.905230 6.122876 7.053143 22 C 6.072069 9.875633 11.720675 7.011823 7.963771 23 C 6.755770 10.156473 11.324556 6.812845 8.006220 24 C 6.293483 9.271631 10.038021 5.661778 7.151335 25 C 4.977497 7.949623 9.082784 4.524175 6.127891 26 C 5.240023 2.369647 3.620210 2.355026 2.963591 27 C 6.417391 3.621397 2.346265 2.649522 3.586777 28 C 7.575366 4.072701 1.343409 4.035244 4.585398 29 C 7.800300 3.615523 2.349150 4.945868 5.056263 30 C 6.866679 2.344419 3.607334 4.794238 4.632931 31 C 5.546918 1.353765 4.062536 3.678431 3.622237 32 H 8.060456 6.868059 6.608904 4.737073 3.123005 33 H 6.736583 3.340919 4.872395 4.247046 2.134494 34 H 4.172157 4.769329 5.748814 0.974185 3.198322 35 H 2.833387 2.248356 6.201319 3.358069 4.124226 36 H 2.453232 7.153041 10.636126 6.081894 6.862637 37 H 4.418210 8.633273 11.409599 6.617682 7.298923 38 H 6.771838 10.729841 12.762300 8.032221 8.812243 39 H 7.120622 9.730692 9.903462 5.851721 7.482002 40 H 4.918027 7.347183 8.086002 3.675549 5.629748 41 H 6.583253 4.511924 2.586329 2.261893 3.715159 42 H 8.832770 4.506222 2.588271 5.988721 6.018589 43 H 7.288758 2.556385 4.508353 5.760336 5.363473 44 H 4.097105 2.295555 6.134619 3.359190 2.079397 45 H 3.530517 3.835713 6.740344 2.707856 2.047267 46 H 4.207403 4.673343 5.547139 2.579951 5.133468 47 H 3.480965 4.402056 6.595011 3.917282 5.940508 48 H 4.618742 3.530186 4.882202 3.304293 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473426 6.435965 0.000000 9 N 9.216409 11.328375 7.629033 0.000000 10 C 1.319505 1.359532 5.760547 10.020680 0.000000 11 C 2.201843 1.320244 5.657552 11.368086 2.088464 12 C 2.434379 3.602291 3.347277 10.005237 3.473905 13 C 3.282044 4.362159 2.970695 10.018702 4.255709 14 C 4.613881 5.856262 2.477867 10.049936 5.710587 15 C 5.707375 6.851363 3.165283 10.352122 6.720541 16 C 4.743016 6.424459 1.301486 8.885931 6.002172 17 C 6.090690 8.070401 2.308051 7.753285 7.407922 18 C 5.294599 7.395846 1.381209 6.860331 6.601798 19 C 8.289440 10.453526 6.488479 1.157837 9.175805 20 C 5.682148 7.908246 2.466498 5.386131 6.914784 21 C 6.598047 8.843880 3.731612 4.830843 7.795091 22 C 7.319654 9.573949 4.876956 3.508105 8.414742 23 C 7.231917 9.452617 5.082730 2.596118 8.233745 24 C 6.405736 8.581850 4.250847 3.508976 7.402446 25 C 5.575059 7.767166 2.869440 4.832544 6.698389 26 C 3.972934 4.258241 4.435560 11.375899 4.570065 27 C 4.316510 4.308024 5.219140 11.591235 4.643495 28 C 5.381811 4.839932 6.567647 12.920566 5.459661 29 C 6.074515 5.303195 7.225237 13.982814 6.140634 30 C 5.835842 5.258894 6.684632 13.812722 6.084569 31 C 4.852360 4.754641 5.348541 12.571413 5.347471 32 H 2.099454 2.151859 6.391950 9.753997 1.080675 33 H 3.230116 2.150396 6.131988 12.297801 3.149647 34 H 3.202227 4.960395 1.985892 8.184143 4.322190 35 H 5.108403 6.104105 3.321249 10.944201 6.143618 36 H 6.966861 8.969673 3.350734 7.705712 8.273176 37 H 6.967401 9.163709 4.068525 5.637039 8.189669 38 H 8.153262 10.391090 5.836385 3.486783 9.220618 39 H 6.658726 8.728056 4.893581 3.488468 7.533935 40 H 5.153543 7.237565 2.520651 5.648570 6.247155 41 H 4.114006 4.384580 4.988235 10.816154 4.448949 42 H 7.011313 6.010294 8.300429 14.993484 6.949070 43 H 6.632544 5.939056 7.431594 14.704126 6.858794 44 H 3.263233 3.972656 4.035482 10.906198 4.128665 45 H 2.518334 4.195767 2.731533 9.136615 3.753644 46 H 5.580333 6.866376 2.969369 9.614850 6.580051 47 H 6.621917 7.852566 3.465352 10.532030 7.697607 48 H 6.029981 6.830433 4.170215 11.310421 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826351 3.914167 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519006 1.506616 2.483365 17 C 7.215632 4.762435 4.811306 3.914167 4.678146 18 C 6.677822 4.354929 4.269539 3.669998 4.344968 19 C 10.407882 8.932816 8.938989 8.923503 9.256191 20 C 7.403222 5.333022 5.288321 4.936961 5.476372 21 C 8.391742 6.365241 6.524819 6.143528 6.766201 22 C 9.277780 7.445261 7.594946 7.343103 7.880549 23 C 9.278760 7.635902 7.630113 7.537701 7.919524 24 C 8.396186 6.804052 6.609796 6.600683 6.860318 25 C 7.412565 5.606941 5.352700 5.237720 5.549602 26 C 3.204917 2.506327 1.524002 2.531156 3.007155 27 C 3.587854 3.567805 2.536758 3.624011 3.676449 28 C 4.217592 4.697862 3.806900 4.769330 4.685511 29 C 4.521865 5.053485 4.347885 5.121483 5.139295 30 C 4.218853 4.367512 3.843107 4.414575 4.681711 31 C 3.563530 3.090531 2.553903 3.112150 3.644762 32 H 3.131930 4.459647 5.181404 6.616776 7.566020 33 H 1.081521 2.857832 3.534901 4.811598 5.839048 34 H 4.335961 2.641027 1.931134 2.514722 3.078172 35 H 4.880568 2.763631 2.165413 1.093049 2.160093 36 H 8.138725 5.719271 5.869326 4.950119 5.679203 37 H 8.627246 6.511639 6.807040 6.303956 7.043404 38 H 10.116546 8.304738 8.554905 8.274613 8.861842 39 H 8.650915 7.269065 6.959454 7.081228 7.203112 40 H 6.859363 5.126798 4.640969 4.613300 4.772125 41 H 3.896896 3.818955 2.739077 3.875386 3.820019 42 H 5.345481 6.098431 5.430804 6.173393 6.108629 43 H 4.874331 5.044108 4.688132 5.085063 5.398928 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997293 4.197186 2.769112 2.164535 1.091942 47 H 6.785939 4.711035 3.502245 2.169954 1.092060 48 H 5.787808 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758544 2.487136 3.722536 1.400321 26 C 3.861078 6.236529 5.759898 10.323071 6.779285 27 C 4.887445 7.253958 6.587898 10.602160 7.421271 28 C 6.137512 8.538921 7.937883 11.949951 8.802695 29 C 6.574839 8.974085 8.561758 12.972708 9.575967 30 C 5.854059 8.178065 7.946994 12.753231 9.093313 31 C 4.505956 6.812641 6.585396 11.492647 7.752479 32 H 6.796837 8.031589 7.134221 9.002424 7.239982 33 H 5.689145 7.595942 7.198523 11.306330 8.075355 34 H 2.495765 4.251782 3.235776 7.130276 3.835118 35 H 2.120691 4.258426 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817965 2.735483 2.724586 4.588733 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879293 4.636430 2.673536 3.405709 40 H 3.775725 4.026673 2.685353 4.598118 2.150420 41 H 4.926013 7.182855 6.340639 9.870754 6.988757 42 H 7.640073 10.040856 9.639956 13.998112 10.649513 43 H 6.487423 8.717770 8.630201 13.626601 9.850526 44 H 3.344540 5.071120 4.942027 9.817051 6.063125 45 H 2.570083 3.922063 3.504003 8.052613 4.427761 46 H 2.756712 4.791871 4.175182 8.555623 5.069981 47 H 2.695438 4.495016 4.396460 9.427624 5.581919 48 H 3.437629 5.711871 5.399779 10.230783 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039256 9.088207 9.051437 7.958913 6.743589 27 C 8.741849 9.660649 9.427675 8.221721 7.128746 28 C 10.123723 11.046639 10.796260 9.572106 8.499434 29 C 10.855940 11.877903 11.756395 10.590677 9.437934 30 C 10.305143 11.424346 11.464035 10.394467 9.156292 31 C 8.941867 10.082099 10.177189 9.156397 7.889062 32 H 8.037842 8.492126 8.202415 7.416495 6.900965 33 H 9.087104 10.060641 10.124581 9.229576 8.163917 34 H 5.159270 6.045105 5.876338 4.760279 3.578636 35 H 6.797742 8.069429 8.394877 7.546078 6.169954 36 H 2.925084 4.245388 5.260855 5.279026 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330679 9.134843 8.768144 7.507091 6.515320 42 H 11.935328 12.947743 12.800227 11.615198 10.482603 43 H 11.012026 12.183266 12.308778 11.288464 10.018310 44 H 7.008952 8.169709 8.489835 7.733259 6.498582 45 H 5.362447 6.454190 6.740747 6.028600 4.845923 46 H 6.426893 7.412562 7.281943 6.126537 4.895060 47 H 6.781607 7.935099 8.076599 7.110901 5.798650 48 H 7.826549 8.927469 8.917192 7.806480 6.524532 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469480 6.254170 7.026243 7.080640 33 H 3.040267 3.527270 3.895299 3.877565 3.430231 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021553 4.969123 5.020733 4.064975 36 H 7.287523 8.327884 9.606344 10.008029 9.165494 37 H 8.326406 9.167682 10.531429 11.147417 10.472936 38 H 10.061823 10.679234 12.065377 12.865158 12.364980 39 H 8.196450 8.277214 9.579728 10.692834 10.636793 40 H 5.934653 6.204083 7.555344 8.545912 8.357375 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987370 4.914035 4.965440 4.031948 45 H 3.457134 4.471223 5.688212 6.113003 5.416577 46 H 3.348275 3.695840 4.802795 5.519164 5.292188 47 H 4.008167 4.731922 5.658272 5.991892 5.437161 48 H 2.668165 3.178416 3.940006 4.283143 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974553 4.164678 0.000000 34 H 4.434889 4.950612 4.913434 0.000000 35 H 2.795593 7.125433 4.725422 3.519429 0.000000 36 H 7.804265 8.852293 8.521388 5.292205 5.201300 37 H 9.091299 8.502423 9.252791 5.688001 6.804477 38 H 11.009237 9.259713 10.901112 7.068904 8.938568 39 H 9.471150 7.452744 9.514723 5.040328 8.089233 40 H 7.146286 6.508875 7.576511 2.788305 5.628603 41 H 3.371775 5.127271 4.112874 3.184805 4.515874 42 H 3.388295 7.785673 4.639528 6.936892 6.027645 43 H 2.134418 7.874706 3.947431 6.557148 4.532979 44 H 2.797412 5.164553 2.698687 3.628769 2.582697 45 H 4.098319 4.601375 3.800509 2.523084 3.094030 46 H 4.289821 7.314878 6.172600 2.630103 3.062831 47 H 4.443122 8.542943 6.760338 3.901381 2.515376 48 H 3.113503 7.776564 5.645942 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305743 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293380 4.959749 4.301511 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869259 10.176433 7.457820 5.543118 42 H 11.070237 12.230514 13.939297 11.678458 9.571289 43 H 9.653206 11.093995 13.090598 11.585137 9.263808 44 H 5.957501 7.007631 8.972092 8.262047 6.071111 45 H 4.828174 5.471289 7.275478 6.600958 4.537731 46 H 5.804943 6.862505 8.439994 6.354681 4.009998 47 H 5.388622 6.970192 8.868776 7.527574 5.132620 48 H 6.710729 8.106135 9.919335 8.072225 5.681513 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552244 7.168350 6.065373 1.778310 0.000000 46 H 3.524319 6.482471 6.128968 4.755612 4.375890 47 H 4.897000 6.912708 6.021868 4.917778 4.847730 48 H 3.518092 5.185992 4.624891 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117789549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000013 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000092 -0.000003249 -0.000001469 2 9 -0.000000973 -0.000001411 -0.000000271 3 9 0.000001290 0.000003244 0.000001012 4 8 0.000000488 0.000000949 0.000000194 5 7 -0.000001905 0.000000918 0.000001062 6 7 -0.000002383 0.000001377 0.000001004 7 7 -0.000002894 0.000002237 0.000001571 8 7 0.000000466 -0.000000975 -0.000000473 9 7 0.000001276 0.000001210 0.000000182 10 6 -0.000003053 0.000002619 0.000002487 11 6 -0.000003020 0.000001252 0.000001618 12 6 -0.000001595 -0.000000205 0.000000410 13 6 0.000000010 0.000000100 -0.000000114 14 6 0.000000552 -0.000001255 -0.000000767 15 6 0.000002122 -0.000000869 -0.000001044 16 6 0.000000683 -0.000001682 -0.000000819 17 6 0.000000213 -0.000002974 -0.000001400 18 6 0.000000541 -0.000001722 -0.000000912 19 6 0.000000863 0.000000834 -0.000000240 20 6 0.000000629 -0.000001069 -0.000000772 21 6 0.000000130 -0.000001805 -0.000000756 22 6 0.000000487 -0.000001252 -0.000000639 23 6 0.000000989 0.000000086 -0.000000250 24 6 0.000001464 0.000000726 0.000000251 25 6 0.000001182 0.000000260 -0.000000269 26 6 -0.000000010 0.000000495 0.000000257 27 6 0.000000585 0.000001727 0.000000543 28 6 0.000000639 0.000002122 0.000000827 29 6 0.000000220 0.000001374 0.000000529 30 6 -0.000000391 0.000000224 0.000000205 31 6 -0.000000377 -0.000000240 0.000000155 32 1 -0.000003012 0.000003204 0.000002319 33 1 -0.000002739 0.000000907 0.000001244 34 1 0.000000527 0.000000613 0.000000175 35 1 0.000000155 -0.000001801 -0.000000879 36 1 -0.000000096 -0.000003651 -0.000001608 37 1 -0.000000478 -0.000002661 -0.000001010 38 1 -0.000000141 -0.000001601 -0.000000710 39 1 0.000001894 0.000001732 0.000000138 40 1 0.000001653 0.000000631 -0.000000233 41 1 0.000001005 0.000002276 0.000000655 42 1 0.000000264 0.000001781 0.000000686 43 1 -0.000000753 -0.000000389 0.000000045 44 1 -0.000001994 -0.000000952 0.000000164 45 1 -0.000001587 -0.000000636 0.000000175 46 1 0.000002485 -0.000000173 -0.000000845 47 1 0.000002502 -0.000001746 -0.000001529 48 1 0.000002180 -0.000000581 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000135 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 2.73D-12 DEPred=-1.64D-11 R=-1.67D-01 Trust test=-1.67D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.26432954D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22820 0.77180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.031479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944581 6.662034 2 9 0 -2.015803 10.801290 2.890779 3 9 0 2.345733 9.537566 -0.061198 4 8 0 1.107304 8.410621 4.436692 5 7 0 1.135659 11.166830 5.059073 6 7 0 2.180015 10.896467 5.867476 7 7 0 2.709478 12.546079 4.417484 8 7 0 -0.482223 7.355795 6.490058 9 7 0 3.711464 4.228882 12.043216 10 6 0 3.096606 11.747724 5.447576 11 6 0 1.470261 12.146275 4.199441 12 6 0 -0.086468 10.391514 5.136535 13 6 0 -0.045270 9.172130 4.180291 14 6 0 -1.329640 8.305973 4.364293 15 6 0 -1.301540 7.077270 3.445357 16 6 0 -1.462144 7.859048 5.796980 17 6 0 -2.194861 7.254583 8.033989 18 6 0 -0.875718 7.013205 7.768937 19 6 0 2.937660 4.701866 11.323424 20 6 0 0.107755 6.425902 8.697055 21 6 0 -0.142623 6.375337 10.074513 22 6 0 0.779780 5.807976 10.939364 23 6 0 1.975778 5.288823 10.429602 24 6 0 2.242284 5.341812 9.057280 25 6 0 1.310335 5.908251 8.200329 26 6 0 0.058545 9.665423 2.742076 27 6 0 1.172715 9.356781 1.962734 28 6 0 1.261826 9.847915 0.669265 29 6 0 0.281016 10.645960 0.102858 30 6 0 -0.835392 10.960060 0.871442 31 6 0 -0.924254 10.467954 2.162708 32 1 0 4.075256 11.798967 5.903073 33 1 0 0.787097 12.529970 3.453952 34 1 0 0.981000 7.981512 5.302110 35 1 0 -2.195645 8.925363 4.117016 36 1 0 -2.751488 7.049375 8.936271 37 1 0 -1.056494 6.797099 10.478916 38 1 0 0.584927 5.771919 12.005123 39 1 0 3.171387 4.938517 8.670658 40 1 0 1.505977 5.946989 7.135030 41 1 0 1.964454 8.741295 2.369784 42 1 0 0.393638 11.009108 -0.911516 43 1 0 -1.635850 11.580360 0.485828 44 1 0 -0.933739 11.037847 4.901437 45 1 0 -0.172720 10.050777 6.169873 46 1 0 -0.412655 6.478405 3.654117 47 1 0 -2.188549 6.461737 3.609461 48 1 0 -1.281105 7.383872 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824995 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454580 3.842763 5.507809 2.825747 0.000000 6 N 5.983051 5.145354 6.084673 3.062235 1.348069 7 N 7.641353 5.263402 5.407593 4.435013 2.188806 8 N 2.555611 5.213263 7.461663 2.802778 4.380553 9 N 9.344183 12.639827 13.287746 9.062439 10.175861 10 C 7.256666 5.793934 5.982910 4.014407 2.081751 11 C 6.585860 3.959068 5.071968 3.760736 1.345452 12 C 4.073059 2.988925 5.801833 2.416363 1.449382 13 C 4.022416 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722919 3.832238 5.625974 2.926278 5.026780 16 C 1.734530 4.172449 7.185791 2.959168 4.270188 17 C 1.717148 6.250104 9.558298 5.018093 5.937016 18 C 2.539682 6.280590 8.835223 4.121772 5.351785 19 C 8.189206 11.526025 12.383214 8.033190 9.180689 20 C 3.984725 7.574058 9.560230 4.805091 6.063653 21 C 4.697106 8.643142 10.905239 6.122885 7.053159 22 C 6.072068 9.875636 11.720683 7.011831 7.963779 23 C 6.755771 10.156469 11.324557 6.812844 8.006207 24 C 6.293485 9.271620 10.038013 5.661767 7.151301 25 C 4.977499 7.949613 9.082775 4.524162 6.127858 26 C 5.240028 2.369646 3.620210 2.355026 2.963591 27 C 6.417394 3.621397 2.346265 2.649522 3.586776 28 C 7.575368 4.072701 1.343409 4.035244 4.585397 29 C 7.800303 3.615524 2.349150 4.945868 5.056263 30 C 6.866683 2.344419 3.607334 4.794238 4.632931 31 C 5.546923 1.353764 4.062536 3.678430 3.622237 32 H 8.060471 6.868062 6.608912 4.737077 3.123005 33 H 6.736601 3.340921 4.872382 4.247040 2.134494 34 H 4.172160 4.769328 5.748815 0.974185 3.198318 35 H 2.833387 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153046 10.636127 6.081897 6.862653 37 H 4.418209 8.633287 11.409615 6.617700 7.298957 38 H 6.771837 10.729848 12.762314 8.032234 8.812263 39 H 7.120624 9.730675 9.903447 5.851702 7.481952 40 H 4.918031 7.347166 8.085984 3.675521 5.629695 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832773 4.506222 2.588272 5.988721 6.018588 43 H 7.288764 2.556385 4.508353 5.760336 5.363473 44 H 4.097124 2.295554 6.134617 3.359190 2.079397 45 H 3.530535 3.835711 6.740344 2.707857 2.047267 46 H 4.207394 4.673339 5.547137 2.579953 5.133469 47 H 3.480948 4.402052 6.595012 3.917284 5.940508 48 H 4.618732 3.530181 4.882203 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473419 6.435958 0.000000 9 N 9.216387 11.328350 7.629034 0.000000 10 C 1.319505 1.359532 5.760540 10.020654 0.000000 11 C 2.201843 1.320244 5.657546 11.368066 2.088464 12 C 2.434378 3.602291 3.347273 10.005226 3.473905 13 C 3.282045 4.362158 2.970694 10.018699 4.255711 14 C 4.613881 5.856262 2.477868 10.049938 5.710588 15 C 5.707378 6.851363 3.165290 10.352135 6.720544 16 C 4.743017 6.424460 1.301486 8.885932 6.002173 17 C 6.090701 8.070414 2.308050 7.753286 7.407933 18 C 5.294600 7.395847 1.381209 6.860332 6.601799 19 C 8.289420 10.453503 6.488480 1.157837 9.175781 20 C 5.682142 7.908239 2.466498 5.386131 6.914776 21 C 6.598063 8.843897 3.731614 4.830843 7.795107 22 C 7.319662 9.573958 4.876958 3.508104 8.414750 23 C 7.231901 9.452600 5.082731 2.596118 8.233726 24 C 6.405695 8.581808 4.250847 3.508976 7.402401 25 C 5.575020 7.767127 2.869438 4.832544 6.698347 26 C 3.972937 4.258241 4.435559 11.375896 4.570068 27 C 4.316514 4.308022 5.219140 11.591234 4.643500 28 C 5.381814 4.839931 6.567647 12.920565 5.459665 29 C 6.074518 5.303195 7.225237 13.982812 6.140639 30 C 5.835844 5.258895 6.684632 13.812718 6.084573 31 C 4.852362 4.754643 5.348540 12.571409 5.347475 32 H 2.099454 2.151859 6.391943 9.753967 1.080675 33 H 3.230116 2.150396 6.131982 12.297782 3.149647 34 H 3.202224 4.960390 1.985891 8.184141 4.322187 35 H 5.108401 6.104105 3.321248 10.944200 6.143617 36 H 6.966875 8.969690 3.350733 7.705714 8.273190 37 H 6.967438 9.163747 4.068528 5.637038 8.189707 38 H 8.153283 10.391113 5.836387 3.486782 9.220640 39 H 6.658665 8.727992 4.893579 3.488468 7.533867 40 H 5.153480 7.237503 2.520648 5.648570 6.247089 41 H 4.114010 4.384577 4.988236 10.816155 4.448954 42 H 7.011316 6.010294 8.300429 14.993482 6.949075 43 H 6.632546 5.939058 7.431593 14.704122 6.858797 44 H 3.263232 3.972657 4.035479 10.906187 4.128664 45 H 2.518332 4.195766 2.731527 9.136603 3.753642 46 H 5.580337 6.866375 2.969379 9.614869 6.580055 47 H 6.621919 7.852566 3.465361 10.532047 7.697610 48 H 6.029985 6.830433 4.170222 11.310436 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215645 4.762446 4.811311 3.914166 4.678141 18 C 6.677824 4.354931 4.269541 3.670000 4.344971 19 C 10.407864 8.932806 8.938986 8.923505 9.256204 20 C 7.403218 5.333020 5.288321 4.936963 5.476379 21 C 8.391758 6.365254 6.524828 6.143532 6.766204 22 C 9.277789 7.445269 7.594952 7.343106 7.880555 23 C 9.278745 7.635894 7.630111 7.537703 7.919536 24 C 8.396151 6.804030 6.609785 6.600683 6.860335 25 C 7.412532 5.606918 5.352688 5.237720 5.549618 26 C 3.204915 2.506327 1.524001 2.531156 3.007154 27 C 3.587850 3.567804 2.536758 3.624012 3.676449 28 C 4.217587 4.697861 3.806900 4.769330 4.685510 29 C 4.521862 5.053484 4.347885 5.121483 5.139294 30 C 4.218852 4.367511 3.843107 4.414574 4.681708 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181407 6.616778 7.566025 33 H 1.081521 2.857832 3.534897 4.811596 5.839043 34 H 4.335956 2.641025 1.931134 2.514724 3.078178 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138742 5.719284 5.869331 4.950119 5.679196 37 H 8.627282 6.511667 6.807057 6.303962 7.043402 38 H 10.116567 8.304753 8.554915 8.274617 8.861845 39 H 8.650861 7.269031 6.959436 7.081227 7.203132 40 H 6.859308 5.126760 4.640946 4.613298 4.772147 41 H 3.896891 3.818955 2.739077 3.875387 3.820020 42 H 5.345478 6.098430 5.430804 6.173393 6.108627 43 H 4.874331 5.044107 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997291 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236532 5.759900 10.323068 6.779285 27 C 4.887445 7.253960 6.587899 10.602159 7.421271 28 C 6.137512 8.538923 7.937884 11.949951 8.802696 29 C 6.574840 8.974088 8.561759 12.972707 9.575967 30 C 5.854060 8.178068 7.946995 12.753228 9.093313 31 C 4.505957 6.812645 6.585397 11.492644 7.752478 32 H 6.796838 8.031599 7.134221 9.002398 7.239974 33 H 5.689146 7.595955 7.198525 11.306314 8.075351 34 H 2.495765 4.251785 3.235777 7.130274 3.835118 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817968 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926013 7.182857 6.340641 9.870754 6.988758 42 H 7.640073 10.040859 9.639957 13.998110 10.649514 43 H 6.487424 8.717774 8.630202 13.626597 9.850525 44 H 3.344544 5.071134 4.942031 9.817041 6.063123 45 H 2.570086 3.922077 3.504007 8.052602 4.427758 46 H 2.756713 4.791867 4.175187 8.555640 5.069991 47 H 2.695437 4.495007 4.396462 9.427639 5.581927 48 H 3.437629 5.711867 5.399781 10.230796 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039265 9.088213 9.051435 7.958903 6.743578 27 C 8.741858 9.660657 9.427675 8.221711 7.128737 28 C 10.123732 11.046646 10.796260 9.572098 8.499425 29 C 10.855948 11.877909 11.756394 10.590668 9.437925 30 C 10.305151 11.424351 11.464032 10.394458 9.156282 31 C 8.941874 10.082104 10.177187 9.156387 7.889052 32 H 8.037859 8.492135 8.202393 7.416445 6.900920 33 H 9.087119 10.060649 10.124568 9.229544 8.163886 34 H 5.159278 6.045112 5.876337 4.760268 3.578623 35 H 6.797743 8.069429 8.394876 7.546076 6.169952 36 H 2.925081 4.245386 5.260858 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330689 9.134851 8.768145 7.507082 6.515310 42 H 11.935336 12.947750 12.800226 11.615190 10.482595 43 H 11.012033 12.183271 12.308775 11.288454 10.018301 44 H 7.008965 8.169716 8.489828 7.733238 6.498562 45 H 5.362461 6.454198 6.740738 6.028575 4.845898 46 H 6.426899 7.412570 7.281959 6.126559 4.895081 47 H 6.781605 7.935102 8.076613 7.110924 5.798672 48 H 7.826552 8.927475 8.917204 7.806496 6.524546 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469487 6.254177 7.026249 7.080645 33 H 3.040261 3.527259 3.895288 3.877556 3.430225 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287527 8.327887 9.606346 10.008032 9.165498 37 H 8.326422 9.167699 10.531445 11.147433 10.472951 38 H 10.061834 10.679247 12.065389 12.865169 12.364990 39 H 8.196433 8.277197 9.579712 10.692818 10.636777 40 H 5.934633 6.204063 7.555326 8.545895 8.357358 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348273 3.695838 4.802793 5.519161 5.292184 47 H 4.008166 4.731922 5.658272 5.991890 5.437159 48 H 2.668164 3.178417 3.940006 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950610 4.913427 0.000000 35 H 2.795593 7.125433 4.725421 3.519429 0.000000 36 H 7.804269 8.852307 8.521405 5.292208 5.201299 37 H 9.091314 8.502463 9.252825 5.688017 6.804480 38 H 11.009246 9.259736 10.901132 7.068915 8.938570 39 H 9.471133 7.452669 9.514674 5.040310 8.089229 40 H 7.146267 6.508806 7.576462 2.788276 5.628600 41 H 3.371775 5.127277 4.112864 3.184806 4.515875 42 H 3.388295 7.785679 4.639519 6.936893 6.027646 43 H 2.134419 7.874710 3.947429 6.557148 4.532980 44 H 2.797410 5.164552 2.698689 3.628767 2.582695 45 H 4.098318 4.601374 3.800510 2.523081 3.094027 46 H 4.289817 7.314883 6.172593 2.630112 3.062831 47 H 4.443120 8.542946 6.760334 3.901387 2.515376 48 H 3.113499 7.776570 5.645935 3.730012 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869276 10.176446 7.457803 5.543097 42 H 11.070240 12.230529 13.939308 11.678442 9.571272 43 H 9.653210 11.094010 13.090607 11.585122 9.263792 44 H 5.957517 7.007659 8.972107 8.262016 6.071078 45 H 4.828190 5.471319 7.275494 6.600923 4.537690 46 H 5.804937 6.862506 8.440000 6.354707 4.010027 47 H 5.388610 6.970181 8.868774 7.527604 5.132653 48 H 6.710722 8.106135 9.919339 8.072244 5.681532 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524319 6.482467 6.128964 4.755612 4.375893 47 H 4.897001 6.912707 6.021865 4.917778 4.847730 48 H 3.518096 5.185990 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118389232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000085 -0.000003237 -0.000001433 2 9 -0.000001031 -0.000001379 -0.000000287 3 9 0.000001243 0.000003270 0.000001065 4 8 0.000000493 0.000000959 0.000000263 5 7 -0.000002253 0.000000842 0.000000949 6 7 -0.000002190 0.000001486 0.000001463 7 7 -0.000003221 0.000002347 0.000002011 8 7 0.000000669 -0.000001048 -0.000000646 9 7 0.000001273 0.000001175 0.000000167 10 6 -0.000002839 0.000002472 0.000001901 11 6 -0.000002638 0.000001403 0.000001395 12 6 -0.000001549 -0.000000303 0.000000344 13 6 -0.000000053 -0.000000027 0.000000053 14 6 0.000000612 -0.000001206 -0.000000696 15 6 0.000002060 -0.000000895 -0.000001036 16 6 0.000000390 -0.000001616 -0.000000898 17 6 0.000000143 -0.000002927 -0.000001354 18 6 0.000000414 -0.000001698 -0.000000802 19 6 0.000001008 0.000000772 -0.000000099 20 6 0.000000592 -0.000001065 -0.000000675 21 6 0.000000122 -0.000001674 -0.000000765 22 6 0.000000316 -0.000001101 -0.000000561 23 6 0.000000948 0.000000092 -0.000000211 24 6 0.000001415 0.000000699 -0.000000094 25 6 0.000001261 0.000000113 -0.000000314 26 6 0.000000050 0.000000498 0.000000219 27 6 0.000000630 0.000001697 0.000000543 28 6 0.000000687 0.000002132 0.000000693 29 6 0.000000195 0.000001394 0.000000579 30 6 -0.000000372 0.000000208 0.000000186 31 6 -0.000000423 -0.000000217 0.000000017 32 1 -0.000003073 0.000003172 0.000002347 33 1 -0.000002759 0.000000926 0.000001282 34 1 0.000000525 0.000000631 0.000000103 35 1 0.000000177 -0.000001869 -0.000000872 36 1 -0.000000053 -0.000003664 -0.000001597 37 1 -0.000000417 -0.000002579 -0.000001004 38 1 -0.000000104 -0.000001535 -0.000000664 39 1 0.000001906 0.000001628 0.000000129 40 1 0.000001624 0.000000569 -0.000000247 41 1 0.000001006 0.000002278 0.000000692 42 1 0.000000275 0.000001775 0.000000696 43 1 -0.000000771 -0.000000400 0.000000064 44 1 -0.000001996 -0.000000964 0.000000190 45 1 -0.000001627 -0.000000641 0.000000216 46 1 0.000002511 -0.000000172 -0.000000843 47 1 0.000002544 -0.000001726 -0.000001536 48 1 0.000002195 -0.000000594 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.05D-11 DEPred=-6.03D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.31036593D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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-1.04042 D48 -0.02231 -0.00000 0.00000 0.00000 0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 D51 -1.06238 0.00000 0.00000 -0.00000 -0.00000 -1.06238 D52 -2.12405 -0.00000 0.00000 0.00000 0.00000 -2.12405 D53 1.04993 -0.00000 0.00000 -0.00000 -0.00000 1.04993 D54 1.01263 -0.00000 0.00000 0.00000 0.00000 1.01263 D55 3.10676 -0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 -0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12023 0.00000 0.00000 0.00000 0.00000 -1.12023 D58 0.97390 0.00000 0.00000 0.00000 0.00000 0.97390 D59 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D60 3.09432 -0.00000 0.00000 0.00000 0.00000 3.09432 D61 -1.09473 -0.00000 0.00000 0.00000 0.00000 -1.09473 D62 0.99916 -0.00000 0.00000 0.00000 0.00000 0.99916 D63 2.35139 -0.00000 0.00000 -0.00001 -0.00001 2.35138 D64 -0.81231 -0.00000 0.00000 -0.00001 -0.00001 -0.81232 D65 -1.79282 -0.00000 0.00000 -0.00001 -0.00001 -1.79283 D66 1.32667 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-0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000014 0.000004 NO Predicted change in Energy=-3.202594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944598 6.662040 2 9 0 -2.015806 10.801283 2.890773 3 9 0 2.345740 9.537569 -0.061194 4 8 0 1.107307 8.410630 4.436697 5 7 0 1.135650 11.166839 5.059073 6 7 0 2.180006 10.896481 5.867477 7 7 0 2.709466 12.546091 4.417484 8 7 0 -0.482221 7.355792 6.490057 9 7 0 3.711458 4.228857 12.043208 10 6 0 3.096595 11.747739 5.447577 11 6 0 1.470250 12.146284 4.199439 12 6 0 -0.086474 10.391519 5.136534 13 6 0 -0.045269 9.172133 4.180293 14 6 0 -1.329636 8.305971 4.364293 15 6 0 -1.301528 7.077266 3.445361 16 6 0 -1.462141 7.859051 5.796981 17 6 0 -2.194855 7.254598 8.033994 18 6 0 -0.875715 7.013209 7.768939 19 6 0 2.937655 4.701846 11.323418 20 6 0 0.107756 6.425901 8.697055 21 6 0 -0.142613 6.375350 10.074515 22 6 0 0.779788 5.807983 10.939364 23 6 0 1.975775 5.288810 10.429599 24 6 0 2.242273 5.341785 9.057275 25 6 0 1.310326 5.908230 8.200325 26 6 0 0.058547 9.665424 2.742076 27 6 0 1.172719 9.356785 1.962737 28 6 0 1.261830 9.847915 0.669267 29 6 0 0.281019 10.645956 0.102856 30 6 0 -0.835392 10.960053 0.871437 31 6 0 -0.924255 10.467950 2.162705 32 1 0 4.075244 11.798985 5.903075 33 1 0 0.787087 12.529976 3.453948 34 1 0 0.981002 7.981518 5.302114 35 1 0 -2.195644 8.925357 4.117012 36 1 0 -2.751480 7.049396 8.936279 37 1 0 -1.056476 6.797128 10.478921 38 1 0 0.584941 5.771937 12.005125 39 1 0 3.171367 4.938474 8.670649 40 1 0 1.505961 5.946958 7.135025 41 1 0 1.964460 8.741303 2.369790 42 1 0 0.393641 11.009102 -0.911518 43 1 0 -1.635852 11.580348 0.485820 44 1 0 -0.933747 11.037849 4.901433 45 1 0 -0.172727 10.050784 6.169872 46 1 0 -0.412641 6.478406 3.654125 47 1 0 -2.188535 6.461729 3.609465 48 1 0 -1.281091 7.383865 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824988 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454566 3.842764 5.507810 2.825747 0.000000 6 N 5.983037 5.145355 6.084674 3.062233 1.348069 7 N 7.641338 5.263402 5.407592 4.435011 2.188806 8 N 2.555611 5.213265 7.461662 2.802779 4.380559 9 N 9.344182 12.639834 13.287745 9.062441 10.175879 10 C 7.256652 5.793934 5.982908 4.014404 2.081751 11 C 6.585846 3.959069 5.071969 3.760735 1.345452 12 C 4.073046 2.988925 5.801833 2.416362 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883039 2.440264 3.839912 15 C 3.722927 3.832240 5.625974 2.926277 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270186 17 C 1.717148 6.250101 9.558296 5.018091 5.937007 18 C 2.539682 6.280590 8.835222 4.121771 5.351785 19 C 8.189205 11.526032 12.383213 8.033192 9.180706 20 C 3.984725 7.574061 9.560229 4.805091 6.063660 21 C 4.697107 8.643141 10.905234 6.122880 7.053154 22 C 6.072069 9.875637 11.720678 7.011827 7.963781 23 C 6.755771 10.156475 11.324556 6.812846 8.006222 24 C 6.293484 9.271629 10.038017 5.661775 7.151328 25 C 4.977498 7.949620 9.082779 4.524170 6.127882 26 C 5.240024 2.369647 3.620210 2.355026 2.963592 27 C 6.417391 3.621397 2.346265 2.649522 3.586777 28 C 7.575366 4.072701 1.343409 4.035244 4.585398 29 C 7.800300 3.615524 2.349150 4.945869 5.056264 30 C 6.866679 2.344419 3.607334 4.794238 4.632932 31 C 5.546919 1.353765 4.062536 3.678431 3.622237 32 H 8.060456 6.868062 6.608910 4.737073 3.123005 33 H 6.736588 3.340921 4.872384 4.247040 2.134494 34 H 4.172156 4.769329 5.748815 0.974185 3.198320 35 H 2.833386 2.248355 6.201320 3.358069 4.124226 36 H 2.453231 7.153042 10.636126 6.081894 6.862641 37 H 4.418210 8.633283 11.409606 6.617690 7.298941 38 H 6.771838 10.729848 12.762306 8.032227 8.812258 39 H 7.120623 9.730687 9.903455 5.851714 7.481989 40 H 4.918029 7.347176 8.085993 3.675538 5.629731 41 H 6.583253 4.511924 2.586329 2.261893 3.715158 42 H 8.832770 4.506222 2.588271 5.988721 6.018589 43 H 7.288759 2.556385 4.508353 5.760336 5.363474 44 H 4.097109 2.295555 6.134618 3.359190 2.079397 45 H 3.530519 3.835711 6.740344 2.707856 2.047267 46 H 4.207402 4.673340 5.547138 2.579952 5.133468 47 H 3.480963 4.402054 6.595011 3.917283 5.940507 48 H 4.618740 3.530183 4.882202 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473426 6.435964 0.000000 9 N 9.216410 11.328373 7.629033 0.000000 10 C 1.319505 1.359532 5.760546 10.020679 0.000000 11 C 2.201843 1.320244 5.657552 11.368086 2.088464 12 C 2.434378 3.602291 3.347279 10.005240 3.473904 13 C 3.282045 4.362157 2.970696 10.018703 4.255710 14 C 4.613881 5.856261 2.477867 10.049937 5.710586 15 C 5.707376 6.851361 3.165283 10.352123 6.720542 16 C 4.743015 6.424459 1.301486 8.885931 6.002171 17 C 6.090691 8.070404 2.308050 7.753285 7.407923 18 C 5.294600 7.395847 1.381209 6.860332 6.601799 19 C 8.289440 10.453524 6.488479 1.157837 9.175804 20 C 5.682149 7.908246 2.466498 5.386131 6.914784 21 C 6.598057 8.843891 3.731613 4.830843 7.795101 22 C 7.319663 9.573959 4.876957 3.508104 8.414751 23 C 7.231918 9.452617 5.082731 2.596118 8.233745 24 C 6.405727 8.581839 4.250847 3.508976 7.402435 25 C 5.575049 7.767154 2.869438 4.832544 6.698377 26 C 3.972937 4.258240 4.435560 11.375899 4.570067 27 C 4.316514 4.308021 5.219140 11.591235 4.643498 28 C 5.381814 4.839930 6.567647 12.920566 5.459664 29 C 6.074519 5.303196 7.225237 13.982814 6.140639 30 C 5.835845 5.258896 6.684633 13.812722 6.084573 31 C 4.852362 4.754643 5.348542 12.571414 5.347474 32 H 2.099454 2.151859 6.391948 9.753995 1.080675 33 H 3.230116 2.150396 6.131988 12.297801 3.149647 34 H 3.202227 4.960391 1.985891 8.184143 4.322188 35 H 5.108402 6.104105 3.321249 10.944201 6.143617 36 H 6.966862 8.969677 3.350734 7.705713 8.273177 37 H 6.967419 9.163729 4.068527 5.637038 8.189687 38 H 8.153276 10.391106 5.836386 3.486783 9.220632 39 H 6.658710 8.728036 4.893579 3.488468 7.533915 40 H 5.153523 7.237542 2.520649 5.648570 6.247132 41 H 4.114010 4.384575 4.988235 10.816154 4.448951 42 H 7.011317 6.010295 8.300429 14.993484 6.949074 43 H 6.632547 5.939060 7.431595 14.704127 6.858798 44 H 3.263232 3.972657 4.035485 10.906202 4.128665 45 H 2.518332 4.195767 2.731535 9.136619 3.753643 46 H 5.580335 6.866373 2.969371 9.614852 6.580052 47 H 6.621918 7.852564 3.465353 10.532030 7.697607 48 H 6.029983 6.830431 4.170216 11.310423 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483365 17 C 7.215636 4.762438 4.811308 3.914166 4.678145 18 C 6.677825 4.354932 4.269540 3.669999 4.344968 19 C 10.407882 8.932819 8.938990 8.923503 9.256191 20 C 7.403224 5.333026 5.288322 4.936962 5.476373 21 C 8.391754 6.365251 6.524824 6.143530 6.766200 22 C 9.277790 7.445270 7.594951 7.343104 7.880549 23 C 9.278761 7.635905 7.630115 7.537701 7.919525 24 C 8.396177 6.804049 6.609793 6.600683 6.860321 25 C 7.412556 5.606937 5.352697 5.237719 5.549605 26 C 3.204915 2.506327 1.524002 2.531156 3.007154 27 C 3.587850 3.567804 2.536758 3.624012 3.676449 28 C 4.217588 4.697861 3.806900 4.769330 4.685510 29 C 4.521864 5.053485 4.347885 5.121482 5.139294 30 C 4.218854 4.367512 3.843107 4.414574 4.681709 31 C 3.563530 3.090531 2.553902 3.112150 3.644761 32 H 3.131930 4.459646 5.181405 6.616776 7.566021 33 H 1.081521 2.857832 3.534897 4.811596 5.839044 34 H 4.335958 2.641027 1.931134 2.514722 3.078173 35 H 4.880568 2.763630 2.165413 1.093049 2.160093 36 H 8.138730 5.719275 5.869327 4.950119 5.679201 37 H 8.627266 6.511655 6.807049 6.303960 7.043402 38 H 10.116561 8.304750 8.554911 8.274615 8.861841 39 H 8.650898 7.269058 6.959448 7.081227 7.203115 40 H 6.859343 5.126787 4.640961 4.613298 4.772129 41 H 3.896891 3.818955 2.739077 3.875387 3.820020 42 H 5.345480 6.098431 5.430804 6.173393 6.108627 43 H 4.874333 5.044108 4.688132 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236530 5.759899 10.323071 6.779286 27 C 4.887445 7.253958 6.587898 10.602160 7.421271 28 C 6.137512 8.538921 7.937884 11.949951 8.802696 29 C 6.574839 8.974086 8.561759 12.972709 9.575967 30 C 5.854059 8.178066 7.946995 12.753232 9.093314 31 C 4.505956 6.812642 6.585397 11.492648 7.752480 32 H 6.796836 8.031589 7.134220 9.002422 7.239981 33 H 5.689145 7.595947 7.198525 11.306330 8.075357 34 H 2.495764 4.251782 3.235776 7.130276 3.835118 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775724 4.026675 2.685353 4.598117 2.150420 41 H 4.926013 7.182855 6.340640 9.870754 6.988757 42 H 7.640073 10.040857 9.639956 13.998112 10.649514 43 H 6.487423 8.717771 8.630202 13.626602 9.850527 44 H 3.344542 5.071126 4.942032 9.817055 6.063129 45 H 2.570084 3.922067 3.504007 8.052617 4.427765 46 H 2.756712 4.791870 4.175182 8.555624 5.069982 47 H 2.695438 4.495013 4.396459 9.427624 5.581919 48 H 3.437629 5.711870 5.399779 10.230784 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088211 9.051438 7.958910 6.743585 27 C 8.741853 9.660653 9.427675 8.221717 7.128742 28 C 10.123728 11.046643 10.796260 9.572103 8.499430 29 C 10.855945 11.877907 11.756395 10.590673 9.437930 30 C 10.305149 11.424350 11.464035 10.394464 9.156288 31 C 8.941872 10.082103 10.177190 9.156394 7.889059 32 H 8.037852 8.492135 8.202413 7.416482 6.900951 33 H 9.087116 10.060651 10.124582 9.229568 8.163908 34 H 5.159273 6.045108 5.876338 4.760276 3.578632 35 H 6.797743 8.069430 8.394877 7.546077 6.169953 36 H 2.925083 4.245387 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134846 8.768145 7.507087 6.515316 42 H 11.935332 12.947747 12.800227 11.615195 10.482599 43 H 11.012032 12.183271 12.308779 11.288461 10.018307 44 H 7.008963 8.169719 8.489840 7.733257 6.498579 45 H 5.362459 6.454200 6.740751 6.028598 4.845919 46 H 6.426892 7.412561 7.281945 6.126541 4.895064 47 H 6.781603 7.935096 8.076599 7.110905 5.798654 48 H 7.826548 8.927469 8.917193 7.806483 6.524534 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254175 7.026248 7.080645 33 H 3.040262 3.527260 3.895289 3.877559 3.430228 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064976 36 H 7.287524 8.327885 9.606345 10.008029 9.165495 37 H 8.326414 9.167690 10.531437 11.147426 10.472945 38 H 10.061830 10.679240 12.065383 12.865164 12.364987 39 H 8.196444 8.277207 9.579721 10.692827 10.636787 40 H 5.934644 6.204074 7.555336 8.545904 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914034 4.965438 4.031946 45 H 3.457134 4.471224 5.688212 6.113002 5.416577 46 H 3.348274 3.695839 4.802794 5.519162 5.292186 47 H 4.008167 4.731922 5.658272 5.991890 5.437159 48 H 2.668164 3.178416 3.940006 4.283142 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950610 4.913429 0.000000 35 H 2.795593 7.125433 4.725422 3.519428 0.000000 36 H 7.804266 8.852293 8.521394 5.292205 5.201299 37 H 9.091307 8.502441 9.252811 5.688007 6.804480 38 H 11.009244 9.259727 10.901127 7.068909 8.938570 39 H 9.471144 7.452723 9.514708 5.040322 8.089231 40 H 7.146278 6.508851 7.576492 2.788294 5.628601 41 H 3.371775 5.127274 4.112864 3.184806 4.515874 42 H 3.388295 7.785679 4.639521 6.936893 6.027645 43 H 2.134419 7.874711 3.947431 6.557148 4.532979 44 H 2.797411 5.164553 2.698689 3.628768 2.582696 45 H 4.098318 4.601374 3.800510 2.523084 3.094028 46 H 4.289819 7.314879 6.172594 2.630106 3.062831 47 H 4.443121 8.542943 6.760335 3.901382 2.515376 48 H 3.113500 7.776566 5.645936 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869266 10.176438 7.457812 5.543109 42 H 11.070238 12.230522 13.939303 11.678451 9.571281 43 H 9.653207 11.094005 13.090605 11.585132 9.263801 44 H 5.957507 7.007649 8.972106 8.262041 6.071102 45 H 4.828178 5.471307 7.275491 6.600952 4.537720 46 H 5.804942 6.862504 8.439993 6.354685 4.010005 47 H 5.388619 6.970186 8.868771 7.527579 5.132628 48 H 6.710727 8.106134 9.919334 8.072228 5.681517 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524319 6.482468 6.128965 4.755612 4.375892 47 H 4.897000 6.912707 6.021866 4.917778 4.847729 48 H 3.518094 5.185990 4.624888 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117705140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000006 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2769 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2066 701. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000064 -0.000003258 -0.000001456 2 9 -0.000000988 -0.000001390 -0.000000289 3 9 0.000001265 0.000003262 0.000001033 4 8 0.000000498 0.000000969 0.000000207 5 7 -0.000002014 0.000000832 0.000001084 6 7 -0.000002323 0.000001442 0.000001112 7 7 -0.000003009 0.000002351 0.000001834 8 7 0.000000548 -0.000000921 -0.000000500 9 7 0.000001213 0.000001245 0.000000135 10 6 -0.000002943 0.000002512 0.000002199 11 6 -0.000002865 0.000001307 0.000001543 12 6 -0.000001580 -0.000000227 0.000000378 13 6 -0.000000033 0.000000054 -0.000000055 14 6 0.000000585 -0.000001184 -0.000000742 15 6 0.000002083 -0.000000895 -0.000001032 16 6 0.000000597 -0.000001742 -0.000000851 17 6 0.000000190 -0.000002972 -0.000001356 18 6 0.000000499 -0.000001724 -0.000000921 19 6 0.000001264 0.000000598 0.000000111 20 6 0.000000616 -0.000001084 -0.000000701 21 6 0.000000103 -0.000001709 -0.000000824 22 6 0.000000187 -0.000001081 -0.000000544 23 6 0.000000876 0.000000150 -0.000000326 24 6 0.000001461 0.000000737 -0.000000149 25 6 0.000001146 0.000000208 -0.000000312 26 6 0.000000010 0.000000485 0.000000231 27 6 0.000000599 0.000001693 0.000000547 28 6 0.000000672 0.000002106 0.000000777 29 6 0.000000221 0.000001396 0.000000532 30 6 -0.000000378 0.000000224 0.000000216 31 6 -0.000000426 -0.000000222 0.000000093 32 1 -0.000003037 0.000003198 0.000002321 33 1 -0.000002767 0.000000937 0.000001247 34 1 0.000000551 0.000000585 0.000000152 35 1 0.000000150 -0.000001834 -0.000000871 36 1 -0.000000067 -0.000003655 -0.000001610 37 1 -0.000000433 -0.000002633 -0.000001005 38 1 -0.000000111 -0.000001585 -0.000000634 39 1 0.000001947 0.000001668 0.000000140 40 1 0.000001650 0.000000601 -0.000000219 41 1 0.000001007 0.000002267 0.000000675 42 1 0.000000270 0.000001783 0.000000693 43 1 -0.000000760 -0.000000385 0.000000056 44 1 -0.000002006 -0.000000970 0.000000182 45 1 -0.000001602 -0.000000637 0.000000198 46 1 0.000002496 -0.000000170 -0.000000842 47 1 0.000002520 -0.000001740 -0.000001535 48 1 0.000002184 -0.000000591 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000067 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= -4.46D-11 DEPred=-3.20D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.15965223D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00001 0.00001 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 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0.00000 -0.00787 D11 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07848 0.00000 0.00000 -0.00001 -0.00001 -3.07848 D13 0.07125 -0.00000 0.00000 -0.00001 -0.00001 0.07124 D14 -1.57554 0.00000 0.00000 -0.00000 -0.00000 -1.57554 D15 2.56947 0.00000 0.00000 -0.00000 -0.00000 2.56947 D16 0.51649 -0.00000 0.00000 -0.00001 -0.00001 0.51649 D17 1.48811 0.00000 0.00000 0.00000 0.00000 1.48811 D18 -0.65007 0.00000 0.00000 0.00000 0.00000 -0.65006 D19 -2.70304 -0.00000 0.00000 0.00000 0.00000 -2.70304 D20 -0.00323 -0.00000 0.00000 -0.00001 -0.00001 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00127 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 0.00000 0.00000 0.00001 0.00001 -3.12776 D28 0.01251 0.00000 0.00000 0.00000 0.00000 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-3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.418041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.944537 6.662019 2 9 0 -2.015794 10.801308 2.890795 3 9 0 2.345714 9.537557 -0.061210 4 8 0 1.107296 8.410601 4.436680 5 7 0 1.135682 11.166807 5.059071 6 7 0 2.180039 10.896434 5.867469 7 7 0 2.709510 12.546046 4.417482 8 7 0 -0.482226 7.355804 6.490060 9 7 0 3.711480 4.228944 12.043236 10 6 0 3.096634 11.747688 5.447573 11 6 0 1.470289 12.146254 4.199442 12 6 0 -0.086452 10.391503 5.136538 13 6 0 -0.045271 9.172123 4.180289 14 6 0 -1.329650 8.305979 4.364293 15 6 0 -1.301572 7.077283 3.445347 16 6 0 -1.462150 7.859044 5.796978 17 6 0 -2.194876 7.254541 8.033974 18 6 0 -0.875726 7.013192 7.768933 19 6 0 2.937673 4.701915 11.323439 20 6 0 0.107752 6.425904 8.697055 21 6 0 -0.142649 6.375298 10.074507 22 6 0 0.779759 5.807952 10.939362 23 6 0 1.975785 5.288855 10.429612 24 6 0 2.242314 5.341885 9.057296 25 6 0 1.310360 5.908309 8.200340 26 6 0 0.058541 9.665422 2.742075 27 6 0 1.172704 9.356773 1.962727 28 6 0 1.261814 9.847913 0.669261 29 6 0 0.281010 10.645972 0.102862 30 6 0 -0.835391 10.960078 0.871453 31 6 0 -0.924252 10.467966 2.162717 32 1 0 4.075285 11.798922 5.903066 33 1 0 0.787126 12.529955 3.453955 34 1 0 0.980996 7.981499 5.302102 35 1 0 -2.195649 8.925382 4.117028 36 1 0 -2.751507 7.049317 8.936249 37 1 0 -1.056544 6.797016 10.478903 38 1 0 0.584886 5.771864 12.005117 39 1 0 3.171439 4.938633 8.670682 40 1 0 1.506022 5.947077 7.135047 41 1 0 1.964439 8.741277 2.369769 42 1 0 0.393630 11.009124 -0.911510 43 1 0 -1.635845 11.580388 0.485846 44 1 0 -0.933717 11.037846 4.901447 45 1 0 -0.172700 10.050764 6.169874 46 1 0 -0.412691 6.478407 3.654095 47 1 0 -2.188586 6.461758 3.609455 48 1 0 -1.281143 7.383893 2.397160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825013 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662388 4.225984 4.799450 0.000000 5 N 5.454619 3.842762 5.507805 2.825748 0.000000 6 N 5.983090 5.145353 6.084672 3.062238 1.348069 7 N 7.641392 5.263401 5.407591 4.435016 2.188806 8 N 2.555611 5.213256 7.461665 2.802776 4.380537 9 N 9.344185 12.639811 13.287750 9.062435 10.175816 10 C 7.256706 5.793934 5.982913 4.014414 2.081751 11 C 6.585899 3.959067 5.071964 3.760738 1.345452 12 C 4.073096 2.988923 5.801831 2.416363 1.449383 13 C 4.022431 2.863565 4.882691 1.405014 2.479047 14 C 2.842270 2.978030 5.883040 2.440264 3.839911 15 C 3.722894 3.832233 5.625975 2.926281 5.026781 16 C 1.734531 4.172450 7.185792 2.959169 4.270192 17 C 1.717148 6.250113 9.558301 5.018101 5.937044 18 C 2.539683 6.280590 8.835227 4.121776 5.351787 19 C 8.189207 11.526011 12.383218 8.033186 9.180648 20 C 3.984726 7.574052 9.560234 4.805092 6.063640 21 C 4.697105 8.643145 10.905256 6.122901 7.053176 22 C 6.072068 9.875635 11.720698 7.011843 7.963782 23 C 6.755772 10.156457 11.324560 6.812841 8.006173 24 C 6.293488 9.271598 10.038004 5.661747 7.151235 25 C 4.977502 7.949592 9.082765 4.524140 6.127796 26 C 5.240038 2.369646 3.620210 2.355026 2.963589 27 C 6.417400 3.621397 2.346265 2.649521 3.586773 28 C 7.575374 4.072701 1.343409 4.035243 4.585393 29 C 7.800311 3.615524 2.349150 4.945868 5.056258 30 C 6.866694 2.344419 3.607334 4.794237 4.632927 31 C 5.546936 1.353764 4.062536 3.678430 3.622234 32 H 8.060510 6.868061 6.608917 4.737085 3.123005 33 H 6.736636 3.340917 4.872374 4.247038 2.134493 34 H 4.172170 4.769327 5.748817 0.974185 3.198309 35 H 2.833388 2.248354 6.201324 3.358069 4.124222 36 H 2.453230 7.153057 10.636131 6.081906 6.862688 37 H 4.418207 8.633302 11.409642 6.617728 7.299008 38 H 6.771835 10.729852 12.762336 8.032253 8.812284 39 H 7.120628 9.730645 9.903427 5.851668 7.481858 40 H 4.918036 7.347137 8.085960 3.675475 5.629601 41 H 6.583260 4.511924 2.586328 2.261893 3.715156 42 H 8.832779 4.506222 2.588272 5.988721 6.018584 43 H 7.288776 2.556386 4.508353 5.760335 5.363470 44 H 4.097165 2.295552 6.134615 3.359191 2.079397 45 H 3.530579 3.835710 6.740342 2.707857 2.047267 46 H 4.207371 4.673334 5.547134 2.579956 5.133470 47 H 3.480909 4.402048 6.595014 3.917286 5.940508 48 H 4.618710 3.530172 4.882207 3.304301 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473403 6.435944 0.000000 9 N 9.216335 11.328294 7.629036 0.000000 10 C 1.319505 1.359532 5.760527 10.020595 0.000000 11 C 2.201843 1.320244 5.657531 11.368018 2.088464 12 C 2.434379 3.602291 3.347257 10.005194 3.473905 13 C 3.282047 4.362160 2.970688 10.018689 4.255715 14 C 4.613882 5.856263 2.477871 10.049944 5.710590 15 C 5.707382 6.851365 3.165308 10.352170 6.720551 16 C 4.743021 6.424465 1.301486 8.885934 6.002179 17 C 6.090731 8.070442 2.308049 7.753287 7.407963 18 C 5.294603 7.395851 1.381209 6.860333 6.601803 19 C 8.289371 10.453454 6.488481 1.157837 9.175728 20 C 5.682127 7.908225 2.466498 5.386132 6.914762 21 C 6.598085 8.843918 3.731617 4.830843 7.795130 22 C 7.319667 9.573963 4.876960 3.508104 8.414756 23 C 7.231860 9.452559 5.082732 2.596119 8.233683 24 C 6.405614 8.581730 4.250846 3.508977 7.402316 25 C 5.574946 7.767058 2.869437 4.832545 6.698272 26 C 3.972937 4.258242 4.435556 11.375889 4.570072 27 C 4.316514 4.308023 5.219140 11.591233 4.643504 28 C 5.381812 4.839929 6.567648 12.920565 5.459668 29 C 6.074516 5.303192 7.225236 13.982808 6.140639 30 C 5.835842 5.258892 6.684629 13.812710 6.084572 31 C 4.852360 4.754641 5.348536 12.571399 5.347475 32 H 2.099455 2.151859 6.391930 9.753902 1.080675 33 H 3.230116 2.150396 6.131968 12.297738 3.149647 34 H 3.202217 4.960384 1.985890 8.184137 4.322183 35 H 5.108399 6.104103 3.321246 10.944199 6.143616 36 H 6.966913 8.969727 3.350733 7.705717 8.273229 37 H 6.967498 9.163806 4.068532 5.637037 8.189770 38 H 8.153309 10.391139 5.836390 3.486782 9.220669 39 H 6.658548 8.727877 4.893577 3.488470 7.533742 40 H 5.153366 7.237398 2.520645 5.648571 6.246975 41 H 4.114012 4.384579 4.988237 10.816158 4.448960 42 H 7.011314 6.010290 8.300429 14.993479 6.949075 43 H 6.632544 5.939055 7.431591 14.704111 6.858796 44 H 3.263231 3.972655 4.035465 10.906153 4.128663 45 H 2.518331 4.195765 2.731508 9.136565 3.753640 46 H 5.580344 6.866378 2.969404 9.614914 6.580064 47 H 6.621923 7.852568 3.465381 10.532089 7.697615 48 H 6.029989 6.830435 4.170238 11.310471 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914167 2.550840 1.534583 0.000000 16 C 5.434288 2.956700 2.519009 1.506616 2.483365 17 C 7.215672 4.762470 4.811321 3.914166 4.678131 18 C 6.677826 4.354933 4.269543 3.670002 4.344979 19 C 10.407821 8.932776 8.938977 8.923510 9.256235 20 C 7.403204 5.333008 5.288318 4.936965 5.476396 21 C 8.391775 6.365265 6.524839 6.143536 6.766213 22 C 9.277792 7.445269 7.594958 7.343111 7.880571 23 C 9.278710 7.635868 7.630103 7.537707 7.919564 24 C 8.396083 6.803980 6.609764 6.600686 6.860372 25 C 7.412471 5.606871 5.352666 5.237722 5.549653 26 C 3.204914 2.506326 1.524001 2.531156 3.007152 27 C 3.587848 3.567803 2.536758 3.624012 3.676450 28 C 4.217583 4.697859 3.806899 4.769330 4.685510 29 C 4.521858 5.053482 4.347885 5.121483 5.139291 30 C 4.218848 4.367509 3.843107 4.414575 4.681705 31 C 3.563527 3.090528 2.553902 3.112150 3.644756 32 H 3.131930 4.459647 5.181411 6.616781 7.566033 33 H 1.081521 2.857831 3.534895 4.811593 5.839038 34 H 4.335949 2.641018 1.931133 2.514728 3.078191 35 H 4.880564 2.763625 2.165412 1.093049 2.160093 36 H 8.138776 5.719313 5.869342 4.950117 5.679181 37 H 8.627333 6.511704 6.807081 6.303968 7.043401 38 H 10.116588 8.304767 8.554928 8.274623 8.861857 39 H 8.650763 7.268963 6.959403 7.081229 7.203178 40 H 6.859216 5.126689 4.640908 4.613299 4.772193 41 H 3.896890 3.818954 2.739077 3.875388 3.820023 42 H 5.345473 6.098428 5.430803 6.173394 6.108625 43 H 4.874327 5.044106 4.688132 5.085063 5.398921 44 H 2.738726 1.091277 2.188682 2.812187 4.235754 45 H 3.312566 1.091479 2.178692 2.764585 4.187958 46 H 5.997292 4.197189 2.769112 2.164536 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787804 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715914 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315582 5.195904 4.264231 1.438281 2.790015 24 C 5.539750 4.939038 3.765013 2.455298 2.420998 25 C 4.155518 3.758550 2.487137 3.722537 1.400320 26 C 3.861080 6.236540 5.759902 10.323062 6.779283 27 C 4.887446 7.253965 6.587903 10.602158 7.421273 28 C 6.137513 8.538928 7.937888 11.949951 8.802698 29 C 6.574841 8.974093 8.561762 12.972703 9.575967 30 C 5.854062 8.178075 7.946997 12.753221 9.093311 31 C 4.505958 6.812653 6.585398 11.492634 7.752475 32 H 6.796844 8.031630 7.134225 9.002339 7.239959 33 H 5.689148 7.595979 7.198526 11.306274 8.075338 34 H 2.495769 4.251794 3.235782 7.130270 3.835118 35 H 2.120691 4.258424 4.328403 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817971 2.735472 2.724586 4.588732 2.160623 38 H 6.862046 5.069062 4.649682 2.673029 3.405687 39 H 6.185235 5.879300 4.636431 2.673537 3.405709 40 H 3.775724 4.026683 2.685356 4.598117 2.150420 41 H 4.926014 7.182862 6.340645 9.870757 6.988761 42 H 7.640075 10.040864 9.639960 13.998108 10.649514 43 H 6.487426 8.717781 8.630203 13.626588 9.850522 44 H 3.344548 5.071158 4.942032 9.817010 6.063111 45 H 2.570092 3.922107 3.504008 8.052567 4.427742 46 H 2.756714 4.791859 4.175199 8.555683 5.070016 47 H 2.695435 4.494987 4.396469 9.427679 5.581946 48 H 3.437629 5.711857 5.399789 10.230829 6.521920 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039275 9.088220 9.051430 7.958886 6.743561 27 C 8.741872 9.660669 9.427674 8.221698 7.128722 28 C 10.123746 11.046658 10.796260 9.572085 8.499412 29 C 10.855959 11.877918 11.756391 10.590654 9.437911 30 C 10.305159 11.424356 11.464026 10.394441 9.156266 31 C 8.941882 10.082107 10.177179 9.156368 7.889034 32 H 8.037885 8.492143 8.202346 7.416352 6.900841 33 H 9.087133 10.060651 10.124536 9.229483 8.163831 34 H 5.159293 6.045122 5.876333 4.760249 3.578601 35 H 6.797742 8.069428 8.394874 7.546074 6.169949 36 H 2.925077 4.245384 5.260861 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330706 9.134867 8.768148 7.507070 6.515297 42 H 11.935347 12.947759 12.800224 11.615177 10.482582 43 H 11.012040 12.183274 12.308767 11.288437 10.018285 44 H 7.008973 8.169714 8.489801 7.733191 6.498518 45 H 5.362473 6.454196 6.740707 6.028519 4.845843 46 H 6.426916 7.412595 7.281998 6.126608 4.895127 47 H 6.781610 7.935117 8.076647 7.110975 5.798720 48 H 7.826562 8.927492 8.917233 7.806533 6.524579 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469492 6.254181 7.026250 7.080645 33 H 3.040256 3.527253 3.895279 3.877547 3.430217 34 H 3.200040 3.616567 5.002558 5.884004 5.639313 35 H 2.742176 4.021556 4.969126 5.020737 4.064978 36 H 7.287535 8.327893 9.606352 10.008038 9.165506 37 H 8.326445 9.167724 10.531470 11.147455 10.472970 38 H 10.061848 10.679265 12.065407 12.865184 12.365001 39 H 8.196405 8.277172 9.579689 10.692794 10.636751 40 H 5.934601 6.204033 7.555299 8.545870 8.357332 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914031 4.965435 4.031943 45 H 3.457133 4.471222 5.688210 6.113000 5.416575 46 H 3.348269 3.695835 4.802788 5.519155 5.292178 47 H 4.008166 4.731923 5.658273 5.991890 5.437157 48 H 2.668163 3.178420 3.940008 4.283140 3.913512 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974543 4.164678 0.000000 34 H 4.434888 4.950606 4.913419 0.000000 35 H 2.795594 7.125432 4.725416 3.519431 0.000000 36 H 7.804278 8.852347 8.521436 5.292218 5.201297 37 H 9.091333 8.502530 9.252870 5.688044 6.804481 38 H 11.009256 9.259770 10.901150 7.068932 8.938569 39 H 9.471105 7.452530 9.514587 5.040278 8.089226 40 H 7.146239 6.508685 7.576379 2.788227 5.628598 41 H 3.371775 5.127285 4.112859 3.184808 4.515877 42 H 3.388295 7.785680 4.639510 6.936893 6.027648 43 H 2.134419 7.874709 3.947422 6.557148 4.532981 44 H 2.797408 5.164551 2.698688 3.628762 2.582691 45 H 4.098316 4.601372 3.800509 2.523074 3.094024 46 H 4.289812 7.314895 6.172589 2.630129 3.062831 47 H 4.443118 8.542953 6.760329 3.901399 2.515377 48 H 3.113494 7.776579 5.645928 3.730025 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305719 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293394 4.959747 4.301510 0.000000 40 H 4.752454 4.297734 4.959514 2.479667 0.000000 41 H 8.259633 8.869304 10.176469 7.457778 5.543065 42 H 11.070245 12.230551 13.939323 11.678420 9.571249 43 H 9.653219 11.094027 13.090616 11.585096 9.263768 44 H 5.957547 7.007693 8.972116 8.261952 6.071016 45 H 4.828226 5.471361 7.275506 6.600848 4.537611 46 H 5.804925 6.862512 8.440020 6.354765 4.010087 47 H 5.388584 6.970168 8.868779 7.527669 5.132721 48 H 6.710707 8.106136 9.919352 8.072289 5.681575 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503872 0.000000 45 H 4.552243 7.168346 6.065371 1.778310 0.000000 46 H 3.524319 6.482461 6.128958 4.755612 4.375898 47 H 4.897004 6.912706 6.021863 4.917776 4.847732 48 H 3.518102 5.185987 4.624879 4.443369 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119490006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000020 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2891 1505. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000140 -0.000003222 -0.000001364 2 9 -0.000001107 -0.000001314 -0.000000306 3 9 0.000001192 0.000003282 0.000001099 4 8 0.000000428 0.000000908 0.000000495 5 7 -0.000002529 0.000000749 0.000000967 6 7 -0.000002333 0.000001986 0.000001929 7 7 -0.000003405 0.000002787 0.000002487 8 7 0.000000856 -0.000001087 -0.000000853 9 7 0.000001288 0.000001156 0.000000152 10 6 -0.000002431 0.000001890 0.000001233 11 6 -0.000002564 0.000001134 0.000001180 12 6 -0.000001201 -0.000000275 0.000000266 13 6 -0.000000193 -0.000000097 0.000000283 14 6 0.000000741 -0.000001080 -0.000000696 15 6 0.000001981 -0.000000939 -0.000001015 16 6 0.000000289 -0.000001666 -0.000000768 17 6 -0.000000058 -0.000002908 -0.000001158 18 6 0.000000399 -0.000001548 -0.000001147 19 6 0.000000932 0.000000817 -0.000000149 20 6 0.000000488 -0.000001067 -0.000000512 21 6 0.000000076 -0.000001600 -0.000000656 22 6 0.000000251 -0.000001081 -0.000000528 23 6 0.000001006 0.000000052 -0.000000069 24 6 0.000001342 0.000000766 -0.000000328 25 6 0.000001515 -0.000000070 -0.000000409 26 6 0.000000162 0.000000508 0.000000067 27 6 0.000000582 0.000001652 0.000000635 28 6 0.000000759 0.000002127 0.000000523 29 6 0.000000141 0.000001446 0.000000621 30 6 -0.000000378 0.000000188 0.000000228 31 6 -0.000000382 -0.000000290 -0.000000170 32 1 -0.000003090 0.000003176 0.000002392 33 1 -0.000002737 0.000001021 0.000001274 34 1 0.000000526 0.000000700 -0.000000078 35 1 0.000000189 -0.000001989 -0.000000879 36 1 -0.000000025 -0.000003730 -0.000001553 37 1 -0.000000413 -0.000002544 -0.000001009 38 1 -0.000000119 -0.000001529 -0.000000648 39 1 0.000001942 0.000001606 0.000000122 40 1 0.000001603 0.000000583 -0.000000252 41 1 0.000000994 0.000002288 0.000000726 42 1 0.000000302 0.000001769 0.000000692 43 1 -0.000000801 -0.000000399 0.000000089 44 1 -0.000001982 -0.000001021 0.000000238 45 1 -0.000001730 -0.000000653 0.000000207 46 1 0.000002536 -0.000000163 -0.000000844 47 1 0.000002592 -0.000001705 -0.000001540 48 1 0.000002225 -0.000000614 -0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000090 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= 6.96D-11 DEPred=-4.42D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.54858799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495673D-03 Quartic linear search produced a step of -0.83393. Iteration 1 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 0.00000 -0.00000 1.90445 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.511493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.944609 6.662042 2 9 0 -2.015804 10.801289 2.890778 3 9 0 2.345729 9.537562 -0.061202 4 8 0 1.107309 8.410632 4.436695 5 7 0 1.135653 11.166839 5.059072 6 7 0 2.180009 10.896481 5.867476 7 7 0 2.709472 12.546085 4.417478 8 7 0 -0.482221 7.355791 6.490058 9 7 0 3.711456 4.228859 12.043212 10 6 0 3.096599 11.747736 5.447574 11 6 0 1.470256 12.146280 4.199435 12 6 0 -0.086472 10.391520 5.136534 13 6 0 -0.045268 9.172135 4.180292 14 6 0 -1.329634 8.305971 4.364293 15 6 0 -1.301522 7.077263 3.445364 16 6 0 -1.462139 7.859053 5.796982 17 6 0 -2.194854 7.254605 8.033996 18 6 0 -0.875715 7.013210 7.768940 19 6 0 2.937653 4.701847 11.323421 20 6 0 0.107754 6.425900 8.697056 21 6 0 -0.142624 6.375332 10.074514 22 6 0 0.779777 5.807965 10.939363 23 6 0 1.975773 5.288809 10.429601 24 6 0 2.242279 5.341801 9.057279 25 6 0 1.310332 5.908245 8.200329 26 6 0 0.058545 9.665426 2.742075 27 6 0 1.172714 9.356783 1.962733 28 6 0 1.261823 9.847913 0.669263 29 6 0 0.281012 10.645956 0.102854 30 6 0 -0.835396 10.960056 0.871439 31 6 0 -0.924256 10.467954 2.162707 32 1 0 4.075249 11.798981 5.903072 33 1 0 0.787093 12.529972 3.453944 34 1 0 0.981002 7.981516 5.302110 35 1 0 -2.195643 8.925354 4.117010 36 1 0 -2.751481 7.049407 8.936281 37 1 0 -1.056493 6.797097 10.478919 38 1 0 0.584923 5.771906 12.005123 39 1 0 3.171381 4.938504 8.670656 40 1 0 1.505976 5.946985 7.135031 41 1 0 1.964454 8.741298 2.369783 42 1 0 0.393632 11.009102 -0.911520 43 1 0 -1.635855 11.580354 0.485824 44 1 0 -0.933744 11.037851 4.901435 45 1 0 -0.172722 10.050784 6.169872 46 1 0 -0.412636 6.478404 3.654133 47 1 0 -2.188530 6.461727 3.609466 48 1 0 -1.281082 7.383861 2.397173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824983 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662375 4.225984 4.799452 0.000000 5 N 5.454560 3.842761 5.507815 2.825745 0.000000 6 N 5.983031 5.145352 6.084682 3.062232 1.348069 7 N 7.641333 5.263399 5.407596 4.435005 2.188806 8 N 2.555611 5.213267 7.461664 2.802783 4.380562 9 N 9.344183 12.639834 13.287753 9.062445 10.175880 10 C 7.256647 5.793932 5.982916 4.014401 2.081751 11 C 6.585841 3.959066 5.071971 3.760730 1.345452 12 C 4.073040 2.988922 5.801836 2.416362 1.449382 13 C 4.022408 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978034 5.883036 2.440264 3.839912 15 C 3.722931 3.832249 5.625968 2.926274 5.026779 16 C 1.734530 4.172448 7.185790 2.959169 4.270185 17 C 1.717148 6.250098 9.558296 5.018092 5.937005 18 C 2.539683 6.280590 8.835224 4.121775 5.351787 19 C 8.189206 11.526032 12.383221 8.033196 9.180708 20 C 3.984725 7.574061 9.560233 4.805096 6.063663 21 C 4.697106 8.643146 10.905244 6.122890 7.053169 22 C 6.072068 9.875641 11.720689 7.011836 7.963793 23 C 6.755771 10.156475 11.324563 6.812850 8.006224 24 C 6.293486 9.271625 10.038019 5.661774 7.151318 25 C 4.977500 7.949616 9.082780 4.524168 6.127872 26 C 5.240021 2.369646 3.620210 2.355027 2.963592 27 C 6.417388 3.621397 2.346265 2.649522 3.586780 28 C 7.575363 4.072701 1.343409 4.035245 4.585402 29 C 7.800296 3.615524 2.349150 4.945869 5.056266 30 C 6.866675 2.344419 3.607334 4.794238 4.632932 31 C 5.546914 1.353764 4.062536 3.678431 3.622236 32 H 8.060451 6.868059 6.608919 4.737070 3.123005 33 H 6.736583 3.340918 4.872382 4.247034 2.134494 34 H 4.172156 4.769328 5.748815 0.974185 3.198322 35 H 2.833385 2.248359 6.201315 3.358069 4.124229 36 H 2.453230 7.153037 10.636125 6.081896 6.862638 37 H 4.418208 8.633291 11.409619 6.617703 7.298965 38 H 6.771836 10.729854 12.762320 8.032239 8.812277 39 H 7.120626 9.730680 9.903454 5.851709 7.481971 40 H 4.918032 7.347168 8.085988 3.675528 5.629708 41 H 6.583251 4.511924 2.586328 2.261894 3.715163 42 H 8.832766 4.506222 2.588272 5.988722 6.018592 43 H 7.288754 2.556385 4.508353 5.760336 5.363473 44 H 4.097103 2.295552 6.134621 3.359190 2.079397 45 H 3.530514 3.835709 6.740346 2.707855 2.047267 46 H 4.207404 4.673349 5.547138 2.579950 5.133466 47 H 3.480969 4.402061 6.595003 3.917281 5.940507 48 H 4.618744 3.530195 4.882191 3.304288 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473428 6.435965 0.000000 9 N 9.216410 11.328374 7.629034 0.000000 10 C 1.319505 1.359532 5.760548 10.020679 0.000000 11 C 2.201843 1.320244 5.657553 11.368086 2.088464 12 C 2.434378 3.602291 3.347282 10.005241 3.473904 13 C 3.282045 4.362155 2.970699 10.018706 4.255709 14 C 4.613881 5.856260 2.477867 10.049937 5.710586 15 C 5.707373 6.851357 3.165279 10.352119 6.720538 16 C 4.743013 6.424457 1.301486 8.885932 6.002169 17 C 6.090689 8.070402 2.308050 7.753287 7.407921 18 C 5.294601 7.395849 1.381209 6.860332 6.601800 19 C 8.289442 10.453525 6.488479 1.157837 9.175805 20 C 5.682152 7.908249 2.466498 5.386131 6.914786 21 C 6.598073 8.843908 3.731615 4.830843 7.795118 22 C 7.319677 9.573974 4.876959 3.508105 8.414766 23 C 7.231920 9.452618 5.082731 2.596118 8.233746 24 C 6.405715 8.581826 4.250845 3.508976 7.402421 25 C 5.575036 7.767141 2.869436 4.832544 6.698363 26 C 3.972938 4.258238 4.435562 11.375903 4.570068 27 C 4.316519 4.308022 5.219143 11.591241 4.643502 28 C 5.381820 4.839932 6.567649 12.920573 5.459670 29 C 6.074523 5.303197 7.225239 13.982819 6.140642 30 C 5.835846 5.258895 6.684634 13.812726 6.084574 31 C 4.852362 4.754641 5.348543 12.571417 5.347474 32 H 2.099454 2.151859 6.391950 9.753995 1.080675 33 H 3.230116 2.150396 6.131989 12.297801 3.149647 34 H 3.202229 4.960390 1.985894 8.184148 4.322189 35 H 5.108405 6.104108 3.321250 10.944203 6.143620 36 H 6.966859 8.969674 3.350734 7.705716 8.273174 37 H 6.967445 9.163756 4.068530 5.637038 8.189715 38 H 8.153298 10.391129 5.836388 3.486783 9.220657 39 H 6.658688 8.728011 4.893577 3.488468 7.533890 40 H 5.153496 7.237515 2.520645 5.648570 6.247104 41 H 4.114017 4.384577 4.988238 10.816162 4.448958 42 H 7.011321 6.010296 8.300431 14.993490 6.949079 43 H 6.632547 5.939058 7.431596 14.704130 6.858798 44 H 3.263231 3.972658 4.035487 10.906201 4.128665 45 H 2.518331 4.195767 2.731537 9.136618 3.753642 46 H 5.580331 6.866368 2.969364 9.614845 6.580047 47 H 6.621916 7.852561 3.465349 10.532028 7.697605 48 H 6.029979 6.830426 4.170212 11.310417 6.892927 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547808 1.560030 0.000000 15 C 5.826346 3.914167 2.550839 1.534582 0.000000 16 C 5.434281 2.956694 2.519007 1.506616 2.483365 17 C 7.215634 4.762436 4.811307 3.914166 4.678144 18 C 6.677826 4.354933 4.269542 3.669999 4.344965 19 C 10.407883 8.932821 8.938993 8.923504 9.256187 20 C 7.403226 5.333028 5.288325 4.936962 5.476368 21 C 8.391769 6.365262 6.524832 6.143532 6.766194 22 C 9.277804 7.445280 7.594958 7.343106 7.880543 23 C 9.278762 7.635907 7.630117 7.537702 7.919521 24 C 8.396167 6.804042 6.609791 6.600681 6.860318 25 C 7.412544 5.606929 5.352694 5.237718 5.549602 26 C 3.204913 2.506327 1.524001 2.531156 3.007155 27 C 3.587850 3.567807 2.536758 3.624009 3.676445 28 C 4.217589 4.697863 3.806900 4.769327 4.685507 29 C 4.521863 5.053485 4.347885 5.121481 5.139295 30 C 4.218852 4.367511 3.843107 4.414575 4.681714 31 C 3.563528 3.090530 2.553902 3.112151 3.644766 32 H 3.131930 4.459646 5.181404 6.616776 7.566017 33 H 1.081521 2.857832 3.534894 4.811595 5.839042 34 H 4.335957 2.641029 1.931134 2.514719 3.078165 35 H 4.880571 2.763634 2.165414 1.093049 2.160092 36 H 8.138727 5.719271 5.869326 4.950118 5.679201 37 H 8.627291 6.511674 6.807061 6.303963 7.043396 38 H 10.116582 8.304765 8.554921 8.274617 8.861834 39 H 8.650878 7.269045 6.959442 7.081224 7.203113 40 H 6.859319 5.126770 4.640951 4.613294 4.772129 41 H 3.896892 3.818958 2.739078 3.875383 3.820011 42 H 5.345480 6.098432 5.430804 6.173392 6.108628 43 H 4.874331 5.044107 4.688132 5.085064 5.398933 44 H 2.738729 1.091277 2.188683 2.812191 4.235759 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997288 4.197186 2.769113 2.164536 1.091942 47 H 6.785935 4.711035 3.502245 2.169954 1.092060 48 H 5.787802 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024646 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939037 3.765013 2.455297 2.420997 25 C 4.155517 3.758548 2.487137 3.722536 1.400320 26 C 3.861077 6.236529 5.759901 10.323075 6.779288 27 C 4.887444 7.253958 6.587900 10.602166 7.421275 28 C 6.137511 8.538920 7.937885 11.949958 8.802699 29 C 6.574838 8.974084 8.561760 12.972714 9.575970 30 C 5.854059 8.178063 7.946995 12.753235 9.093316 31 C 4.505956 6.812640 6.585397 11.492651 7.752481 32 H 6.796834 8.031587 7.134221 9.002423 7.239984 33 H 5.689143 7.595945 7.198526 11.306331 8.075359 34 H 2.495763 4.251784 3.235779 7.130281 3.835122 35 H 2.120692 4.258425 4.328406 9.804137 5.703485 36 H 3.489000 1.079841 2.209636 6.601191 2.936190 37 H 4.817969 2.735476 2.724587 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879298 4.636430 2.673536 3.405709 40 H 3.775723 4.026680 2.685354 4.598117 2.150420 41 H 4.926012 7.182855 6.340642 9.870761 6.988762 42 H 7.640072 10.040855 9.639957 13.998118 10.649517 43 H 6.487423 8.717768 8.630202 13.626604 9.850528 44 H 3.344542 5.071123 4.942032 9.817055 6.063130 45 H 2.570083 3.922065 3.504008 8.052617 4.427766 46 H 2.756711 4.791867 4.175176 8.555617 5.069974 47 H 2.695439 4.495015 4.396457 9.427621 5.581915 48 H 3.437629 5.711870 5.399776 10.230778 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039269 9.088218 9.051441 7.958909 6.743583 27 C 8.741862 9.660663 9.427681 8.221718 7.128742 28 C 10.123736 11.046652 10.796266 9.572104 8.499429 29 C 10.855952 11.877915 11.756400 10.590674 9.437929 30 C 10.305155 11.424357 11.464038 10.394463 9.156286 31 C 8.941879 10.082109 10.177193 9.156392 7.889056 32 H 8.037870 8.492152 8.202415 7.416467 6.900936 33 H 9.087129 10.060663 10.124584 9.229558 8.163897 34 H 5.159283 6.045117 5.876343 4.760275 3.578629 35 H 6.797747 8.069433 8.394878 7.546077 6.169952 36 H 2.925079 4.245386 5.260859 5.279034 4.282779 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330694 9.134857 8.768152 7.507089 6.515316 42 H 11.935340 12.947756 12.800232 11.615195 10.482599 43 H 11.012037 12.183277 12.308781 11.288459 10.018305 44 H 7.008973 8.169727 8.489840 7.733250 6.498572 45 H 5.362470 6.454210 6.740752 6.028589 4.845909 46 H 6.426883 7.412552 7.281937 6.126535 4.895059 47 H 6.781596 7.935090 8.076596 7.110905 5.798655 48 H 7.826543 8.927463 8.917188 7.806478 6.524530 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469489 6.254182 7.026253 7.080646 33 H 3.040257 3.527257 3.895286 3.877555 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021550 4.969119 5.020730 4.064974 36 H 7.287522 8.327884 9.606343 10.008027 9.165491 37 H 8.326426 9.167703 10.531449 11.147437 10.472955 38 H 10.061840 10.679253 12.065395 12.865175 12.364996 39 H 8.196439 8.277203 9.579719 10.692824 10.636783 40 H 5.934637 6.204067 7.555330 8.545898 8.357361 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987371 4.914036 4.965440 4.031946 45 H 3.457134 4.471225 5.688214 6.113003 5.416576 46 H 3.348278 3.695840 4.802796 5.519168 5.292194 47 H 4.008166 4.731916 5.658267 5.991889 5.437162 48 H 2.668163 3.178407 3.939999 4.283142 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950611 4.913427 0.000000 35 H 2.795592 7.125435 4.725424 3.519427 0.000000 36 H 7.804262 8.852290 8.521391 5.292207 5.201298 37 H 9.091318 8.502470 9.252834 5.688021 6.804486 38 H 11.009252 9.259754 10.901146 7.068921 8.938574 39 H 9.471138 7.452694 9.514689 5.040316 8.089228 40 H 7.146271 6.508820 7.576471 2.788281 5.628598 41 H 3.371775 5.127281 4.112862 3.184806 4.515870 42 H 3.388295 7.785684 4.639518 6.936892 6.027641 43 H 2.134419 7.874711 3.947427 6.557147 4.532978 44 H 2.797411 5.164553 2.698692 3.628770 2.582702 45 H 4.098317 4.601373 3.800511 2.523085 3.094033 46 H 4.289827 7.314873 6.172592 2.630095 3.062831 47 H 4.443124 8.542940 6.760333 3.901376 2.515374 48 H 3.113507 7.776560 5.645934 3.729996 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305726 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293390 4.959748 4.301511 0.000000 40 H 4.752449 4.297734 4.959515 2.479668 0.000000 41 H 8.259626 8.869280 10.176452 7.457810 5.543102 42 H 11.070235 12.230533 13.939314 11.678448 9.571276 43 H 9.653202 11.094014 13.090614 11.585127 9.263795 44 H 5.957501 7.007666 8.972118 8.262028 6.071087 45 H 4.828175 5.471327 7.275505 6.600936 4.537700 46 H 5.804940 6.862494 8.439982 6.354681 4.010004 47 H 5.388621 6.970176 8.868762 7.527583 5.132635 48 H 6.710727 8.106130 9.919328 8.072223 5.681513 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481403 5.962651 4.503875 0.000000 45 H 4.552247 7.168350 6.065372 1.778310 0.000000 46 H 3.524315 6.482474 6.128975 4.755615 4.375888 47 H 4.896992 6.912705 6.021870 4.917781 4.847730 48 H 3.518080 5.185990 4.624897 4.443379 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118056875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000023 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000043 0.000022 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2431 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000046 -0.000003411 -0.000001513 2 9 -0.000001050 -0.000001394 -0.000000280 3 9 0.000001213 0.000003295 0.000001079 4 8 0.000000435 0.000000841 0.000000311 5 7 -0.000002233 0.000000724 0.000001043 6 7 -0.000002217 0.000001516 0.000001354 7 7 -0.000003221 0.000002367 0.000002102 8 7 0.000000653 -0.000000825 -0.000000693 9 7 0.000001219 0.000001192 0.000000131 10 6 -0.000002814 0.000002469 0.000001882 11 6 -0.000002646 0.000001421 0.000001398 12 6 -0.000001502 -0.000000294 0.000000355 13 6 -0.000000061 0.000000015 0.000000036 14 6 0.000000662 -0.000001171 -0.000000705 15 6 0.000001964 -0.000000933 -0.000001035 16 6 0.000000394 -0.000001712 -0.000000912 17 6 0.000000071 -0.000002860 -0.000001261 18 6 0.000000406 -0.000001740 -0.000000884 19 6 0.000001040 0.000000791 -0.000000098 20 6 0.000000619 -0.000001064 -0.000000611 21 6 0.000000089 -0.000001717 -0.000000737 22 6 0.000000398 -0.000001088 -0.000000612 23 6 0.000000960 0.000000067 -0.000000190 24 6 0.000001352 0.000000674 -0.000000018 25 6 0.000001324 0.000000136 -0.000000330 26 6 0.000000048 0.000000463 0.000000161 27 6 0.000000632 0.000001685 0.000000557 28 6 0.000000732 0.000002107 0.000000702 29 6 0.000000195 0.000001408 0.000000534 30 6 -0.000000359 0.000000196 0.000000221 31 6 -0.000000426 -0.000000214 0.000000030 32 1 -0.000003085 0.000003191 0.000002335 33 1 -0.000002764 0.000000948 0.000001246 34 1 0.000000632 0.000000694 0.000000103 35 1 0.000000215 -0.000001772 -0.000000830 36 1 -0.000000015 -0.000003677 -0.000001596 37 1 -0.000000421 -0.000002558 -0.000001017 38 1 -0.000000092 -0.000001532 -0.000000654 39 1 0.000001900 0.000001617 0.000000130 40 1 0.000001597 0.000000561 -0.000000271 41 1 0.000001014 0.000002290 0.000000708 42 1 0.000000284 0.000001776 0.000000704 43 1 -0.000000779 -0.000000396 0.000000072 44 1 -0.000002018 -0.000000960 0.000000161 45 1 -0.000001629 -0.000000636 0.000000238 46 1 0.000002498 -0.000000156 -0.000000866 47 1 0.000002543 -0.000001729 -0.000001532 48 1 0.000002196 -0.000000607 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000041 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= -3.05D-11 DEPred=-3.51D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.69053649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 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2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 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2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 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D84 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.674913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.944561 6.662025 2 9 0 -2.015803 10.801291 2.890782 3 9 0 2.345734 9.537573 -0.061197 4 8 0 1.107303 8.410617 4.436690 5 7 0 1.135660 11.166825 5.059076 6 7 0 2.180020 10.896457 5.867472 7 7 0 2.709477 12.546077 4.417490 8 7 0 -0.482223 7.355796 6.490056 9 7 0 3.711467 4.228897 12.043220 10 6 0 3.096610 11.747715 5.447574 11 6 0 1.470259 12.146277 4.199449 12 6 0 -0.086467 10.391510 5.136538 13 6 0 -0.045270 9.172128 4.180291 14 6 0 -1.329641 8.305971 4.364290 15 6 0 -1.301542 7.077270 3.445351 16 6 0 -1.462145 7.859042 5.796976 17 6 0 -2.194865 7.254566 8.033982 18 6 0 -0.875720 7.013199 7.768933 19 6 0 2.937663 4.701879 11.323427 20 6 0 0.107754 6.425902 8.697054 21 6 0 -0.142616 6.375355 10.074513 22 6 0 0.779788 5.807998 10.939366 23 6 0 1.975779 5.288832 10.429604 24 6 0 2.242278 5.341802 9.057280 25 6 0 1.310328 5.908238 8.200327 26 6 0 0.058545 9.665424 2.742077 27 6 0 1.172715 9.356784 1.962735 28 6 0 1.261827 9.847921 0.669267 29 6 0 0.281017 10.645967 0.102861 30 6 0 -0.835391 10.960065 0.871445 31 6 0 -0.924254 10.467957 2.162711 32 1 0 4.075261 11.798954 5.903067 33 1 0 0.787092 12.529978 3.453966 34 1 0 0.981001 7.981510 5.302109 35 1 0 -2.195646 8.925363 4.117015 36 1 0 -2.751493 7.049350 8.936261 37 1 0 -1.056482 6.797129 10.478916 38 1 0 0.584940 5.771955 12.005127 39 1 0 3.171376 4.938497 8.670658 40 1 0 1.505966 5.946962 7.135027 41 1 0 1.964454 8.741297 2.369784 42 1 0 0.393640 11.009117 -0.911512 43 1 0 -1.635849 11.580366 0.485833 44 1 0 -0.933737 11.037844 4.901441 45 1 0 -0.172719 10.050771 6.169874 46 1 0 -0.412657 6.478405 3.654109 47 1 0 -2.188552 6.461738 3.609455 48 1 0 -1.281107 7.383875 2.397163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825000 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662382 4.225984 4.799450 0.000000 5 N 5.454591 3.842764 5.507807 2.825748 0.000000 6 N 5.983064 5.145354 6.084664 3.062230 1.348069 7 N 7.641363 5.263401 5.407591 4.435015 2.188806 8 N 2.555611 5.213260 7.461663 2.802777 4.380548 9 N 9.344182 12.639822 13.287745 9.062437 10.175849 10 C 7.256679 5.793933 5.982900 4.014405 2.081751 11 C 6.585870 3.959068 5.071971 3.760741 1.345452 12 C 4.073069 2.988926 5.801832 2.416363 1.449382 13 C 4.022420 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722913 3.832237 5.625975 2.926278 5.026781 16 C 1.734530 4.172449 7.185792 2.959169 4.270189 17 C 1.717148 6.250106 9.558299 5.018095 5.937022 18 C 2.539682 6.280588 8.835223 4.121772 5.351783 19 C 8.189205 11.526021 12.383213 8.033188 9.180677 20 C 3.984725 7.574055 9.560230 4.805090 6.063647 21 C 4.697107 8.643132 10.905234 6.122879 7.053140 22 C 6.072069 9.875627 11.720678 7.011825 7.963760 23 C 6.755770 10.156465 11.324556 6.812842 8.006196 24 C 6.293484 9.271622 10.038018 5.661771 7.151303 25 C 4.977498 7.949615 9.082781 4.524167 6.127863 26 C 5.240031 2.369647 3.620210 2.355026 2.963591 27 C 6.417396 3.621397 2.346265 2.649521 3.586775 28 C 7.575370 4.072701 1.343409 4.035243 4.585395 29 C 7.800305 3.615524 2.349150 4.945868 5.056261 30 C 6.866686 2.344419 3.607334 4.794237 4.632930 31 C 5.546927 1.353765 4.062536 3.678430 3.622236 32 H 8.060484 6.868060 6.608899 4.737073 3.123005 33 H 6.736609 3.340921 4.872394 4.247047 2.134494 34 H 4.172165 4.769329 5.748815 0.974185 3.198315 35 H 2.833388 2.248355 6.201321 3.358069 4.124225 36 H 2.453232 7.153050 10.636128 6.081900 6.862662 37 H 4.418211 8.633272 11.409605 6.617689 7.298931 38 H 6.771838 10.729835 12.762305 8.032225 8.812238 39 H 7.120623 9.730681 9.903457 5.851709 7.481961 40 H 4.918028 7.347175 8.085996 3.675534 5.629713 41 H 6.583257 4.511924 2.586329 2.261892 3.715156 42 H 8.832775 4.506222 2.588271 5.988721 6.018587 43 H 7.288767 2.556385 4.508353 5.760335 5.363472 44 H 4.097135 2.295555 6.134616 3.359190 2.079396 45 H 3.530547 3.835712 6.740343 2.707857 2.047267 46 H 4.207388 4.673338 5.547137 2.579953 5.133469 47 H 3.480939 4.402051 6.595013 3.917284 5.940508 48 H 4.618727 3.530179 4.882205 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473413 6.435954 0.000000 9 N 9.216374 11.328337 7.629034 0.000000 10 C 1.319505 1.359532 5.760535 10.020640 0.000000 11 C 2.201843 1.320244 5.657542 11.368054 2.088464 12 C 2.434379 3.602291 3.347267 10.005217 3.473905 13 C 3.282042 4.362159 2.970691 10.018695 4.255709 14 C 4.613880 5.856262 2.477868 10.049939 5.710586 15 C 5.707375 6.851364 3.165295 10.352142 6.720542 16 C 4.743018 6.424462 1.301486 8.885932 6.002175 17 C 6.090710 8.070420 2.308050 7.753285 7.407942 18 C 5.294600 7.395847 1.381209 6.860332 6.601799 19 C 8.289406 10.453492 6.488479 1.157837 9.175768 20 C 5.682136 7.908234 2.466498 5.386131 6.914772 21 C 6.598045 8.843878 3.731612 4.830843 7.795089 22 C 7.319642 9.573937 4.876956 3.508104 8.414730 23 C 7.231889 9.452590 5.082731 2.596118 8.233715 24 C 6.405695 8.581812 4.250849 3.508976 7.402403 25 C 5.575025 7.767135 2.869441 4.832544 6.698354 26 C 3.972932 4.258241 4.435557 11.375893 4.570064 27 C 4.316506 4.308022 5.219139 11.591232 4.643492 28 C 5.381806 4.839929 6.567646 12.920564 5.459657 29 C 6.074512 5.303194 7.225236 13.982809 6.140632 30 C 5.835840 5.258893 6.684630 13.812715 6.084568 31 C 4.852358 4.754642 5.348538 12.571406 5.347471 32 H 2.099454 2.151859 6.391938 9.753952 1.080675 33 H 3.230116 2.150396 6.131979 12.297772 3.149647 34 H 3.202217 4.960389 1.985891 8.184139 4.322182 35 H 5.108401 6.104105 3.321247 10.944199 6.143617 36 H 6.966887 8.969699 3.350733 7.705712 8.273202 37 H 6.967413 9.163719 4.068524 5.637038 8.189681 38 H 8.153257 10.391084 5.836385 3.486782 9.220612 39 H 6.658673 8.728005 4.893582 3.488468 7.533878 40 H 5.153498 7.237525 2.520653 5.648570 6.247110 41 H 4.114001 4.384577 4.988235 10.816154 4.448945 42 H 7.011310 6.010292 8.300428 14.993480 6.949067 43 H 6.632543 5.939056 7.431591 14.704118 6.858793 44 H 3.263233 3.972655 4.035473 10.906177 4.128665 45 H 2.518335 4.195767 2.731520 9.136592 3.753644 46 H 5.580334 6.866376 2.969385 9.614877 6.580053 47 H 6.621917 7.852566 3.465366 10.532056 7.697608 48 H 6.029981 6.830433 4.170226 11.310443 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338077 1.550160 0.000000 14 C 4.755477 2.547807 1.560029 0.000000 15 C 5.826351 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956698 2.519008 1.506616 2.483365 17 C 7.215650 4.762451 4.811313 3.914167 4.678139 18 C 6.677823 4.354929 4.269540 3.670000 4.344973 19 C 10.407853 8.932797 8.938982 8.923505 9.256210 20 C 7.403212 5.333014 5.288318 4.936963 5.476383 21 C 8.391739 6.365238 6.524819 6.143529 6.766209 22 C 9.277769 7.445253 7.594944 7.343104 7.880561 23 C 9.278736 7.635885 7.630107 7.537703 7.919542 24 C 8.396154 6.804030 6.609787 6.600686 6.860340 25 C 7.412539 5.606922 5.352692 5.237723 5.549622 26 C 3.204918 2.506327 1.524002 2.531156 3.007154 27 C 3.587853 3.567803 2.536758 3.624012 3.676450 28 C 4.217590 4.697860 3.806900 4.769330 4.685510 29 C 4.521864 5.053484 4.347885 5.121483 5.139293 30 C 4.218853 4.367511 3.843107 4.414574 4.681707 31 C 3.563531 3.090530 2.553902 3.112149 3.644759 32 H 3.131930 4.459647 5.181404 6.616776 7.566021 33 H 1.081521 2.857831 3.534902 4.811599 5.839048 34 H 4.335956 2.641023 1.931134 2.514726 3.078182 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138750 5.719291 5.869334 4.950119 5.679193 37 H 8.627254 6.511644 6.807044 6.303957 7.043406 38 H 10.116539 8.304733 8.554904 8.274614 8.861852 39 H 8.650873 7.269037 6.959442 7.081232 7.203137 40 H 6.859329 5.126773 4.640957 4.613303 4.772149 41 H 3.896895 3.818954 2.739077 3.875387 3.820021 42 H 5.345480 6.098430 5.430804 6.173393 6.108627 43 H 4.874331 5.044108 4.688132 5.085062 5.398924 44 H 2.738725 1.091277 2.188682 2.812188 4.235755 45 H 3.312566 1.091479 2.178692 2.764585 4.187956 46 H 5.997294 4.197187 2.769112 2.164535 1.091942 47 H 6.785939 4.711035 3.502246 2.169954 1.092060 48 H 5.787808 4.239954 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155520 3.758544 2.487136 3.722536 1.400321 26 C 3.861079 6.236534 5.759899 10.323065 6.779283 27 C 4.887446 7.253961 6.587899 10.602157 7.421270 28 C 6.137513 8.538924 7.937884 11.949949 8.802695 29 C 6.574840 8.974089 8.561759 12.972704 9.575966 30 C 5.854060 8.178070 7.946994 12.753225 9.093311 31 C 4.505957 6.812647 6.585396 11.492640 7.752476 32 H 6.796840 8.031609 7.134222 9.002383 7.239969 33 H 5.689148 7.595958 7.198523 11.306304 8.075346 34 H 2.495768 4.251788 3.235778 7.130272 3.835117 35 H 2.120691 4.258426 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735483 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185237 5.879293 4.636430 2.673536 3.405709 40 H 3.775727 4.026673 2.685353 4.598117 2.150420 41 H 4.926013 7.182858 6.340641 9.870753 6.988757 42 H 7.640074 10.040860 9.639956 13.998108 10.649513 43 H 6.487424 8.717775 8.630201 13.626593 9.850523 44 H 3.344545 5.071139 4.942029 9.817031 6.063117 45 H 2.570088 3.922083 3.504004 8.052591 4.427751 46 H 2.756712 4.791865 4.175189 8.555648 5.069997 47 H 2.695436 4.495003 4.396464 9.427648 5.581932 48 H 3.437629 5.711865 5.399783 10.230802 6.521907 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039257 9.088205 9.051433 7.958906 6.743583 27 C 8.741851 9.660651 9.427673 8.221716 7.128742 28 C 10.123726 11.046640 10.796258 9.572102 8.499430 29 C 10.855941 11.877902 11.756392 10.590672 9.437930 30 C 10.305143 11.424343 11.464029 10.394461 9.156286 31 C 8.941866 10.082095 10.177183 9.156389 7.889056 32 H 8.037841 8.492114 8.202381 7.416447 6.900927 33 H 9.087100 10.060630 10.124559 9.229548 8.163894 34 H 5.159273 6.045106 5.876334 4.760271 3.578628 35 H 6.797739 8.069426 8.394875 7.546078 6.169954 36 H 2.925085 4.245389 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134846 8.768144 7.507087 6.515316 42 H 11.935329 12.947743 12.800224 11.615194 10.482600 43 H 11.012024 12.183263 12.308772 11.288457 10.018304 44 H 7.008948 8.169700 8.489819 7.733238 6.498565 45 H 5.362443 6.454180 6.740728 6.028575 4.845900 46 H 6.426906 7.412579 7.281967 6.126565 4.895086 47 H 6.781614 7.935112 8.076621 7.110929 5.798675 48 H 7.826556 8.927481 8.917210 7.806502 6.524551 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469477 6.254166 7.026240 7.080639 33 H 3.040269 3.527270 3.895298 3.877565 3.430231 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287529 8.327889 9.606348 10.008034 9.165500 37 H 8.326409 9.167688 10.531434 11.147421 10.472937 38 H 10.061823 10.679237 12.065379 12.865158 12.364978 39 H 8.196440 8.277206 9.579722 10.692826 10.636784 40 H 5.934644 6.204075 7.555338 8.545906 8.357368 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471223 5.688211 6.113002 5.416576 46 H 3.348272 3.695838 4.802792 5.519160 5.292183 47 H 4.008166 4.731923 5.658273 5.991890 5.437158 48 H 2.668164 3.178418 3.940007 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434889 4.950603 4.913430 0.000000 35 H 2.795593 7.125432 4.725422 3.519431 0.000000 36 H 7.804272 8.852321 8.521410 5.292211 5.201300 37 H 9.091300 8.502437 9.252797 5.688008 6.804473 38 H 11.009235 9.259708 10.901105 7.068907 8.938565 39 H 9.471140 7.452680 9.514687 5.040317 8.089233 40 H 7.146278 6.508825 7.576482 2.788290 5.628605 41 H 3.371774 5.127266 4.112874 3.184806 4.515875 42 H 3.388295 7.785670 4.639527 6.936893 6.027646 43 H 2.134418 7.874705 3.947432 6.557148 4.532979 44 H 2.797410 5.164553 2.698685 3.628766 2.582695 45 H 4.098318 4.601376 3.800508 2.523080 3.094028 46 H 4.289816 7.314879 6.172600 2.630116 3.062831 47 H 4.443119 8.542943 6.760338 3.901391 2.515376 48 H 3.113498 7.776565 5.645941 3.730015 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305745 0.000000 38 H 4.709720 2.464664 0.000000 39 H 6.293380 4.959748 4.301510 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259629 8.869266 10.176438 7.457812 5.543109 42 H 11.070242 12.230517 13.939297 11.678451 9.571283 43 H 9.653213 11.093996 13.090595 11.585129 9.263802 44 H 5.957525 7.007636 8.972086 8.262021 6.071090 45 H 4.828199 5.471295 7.275471 6.600927 4.537703 46 H 5.804934 6.862513 8.440010 6.354713 4.010029 47 H 5.388604 6.970191 8.868786 7.527607 5.132651 48 H 6.710719 8.106138 9.919344 8.072250 5.681536 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481398 5.962648 4.503875 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524320 6.482466 6.128962 4.755612 4.375894 47 H 4.897002 6.912707 6.021864 4.917778 4.847731 48 H 3.518098 5.185989 4.624885 4.443373 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119010702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000055 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2848 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2825 1734. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000092 -0.000003157 -0.000001405 2 9 -0.000000975 -0.000001398 -0.000000322 3 9 0.000001307 0.000003256 0.000001013 4 8 0.000000508 0.000000978 0.000000235 5 7 -0.000002100 0.000000885 0.000000939 6 7 -0.000002250 0.000001500 0.000001395 7 7 -0.000003062 0.000002288 0.000001828 8 7 0.000000565 -0.000001212 -0.000000694 9 7 0.000001234 0.000001209 0.000000130 10 6 -0.000002971 0.000002540 0.000002124 11 6 -0.000002750 0.000001349 0.000001450 12 6 -0.000001638 -0.000000338 0.000000370 13 6 -0.000000057 0.000000011 -0.000000037 14 6 0.000000534 -0.000001325 -0.000000703 15 6 0.000002096 -0.000000828 -0.000001041 16 6 0.000000531 -0.000001538 -0.000000852 17 6 0.000000170 -0.000002889 -0.000001334 18 6 0.000000479 -0.000001712 -0.000000806 19 6 0.000001303 0.000000561 0.000000189 20 6 0.000000622 -0.000001090 -0.000000676 21 6 0.000000105 -0.000001664 -0.000000838 22 6 0.000000062 -0.000001061 -0.000000499 23 6 0.000000844 0.000000163 -0.000000349 24 6 0.000001510 0.000000739 -0.000000281 25 6 0.000001139 0.000000202 -0.000000329 26 6 0.000000059 0.000000504 0.000000236 27 6 0.000000605 0.000001730 0.000000541 28 6 0.000000632 0.000002119 0.000000800 29 6 0.000000215 0.000001400 0.000000546 30 6 -0.000000407 0.000000214 0.000000182 31 6 -0.000000425 -0.000000243 0.000000126 32 1 -0.000003071 0.000003194 0.000002340 33 1 -0.000002750 0.000000902 0.000001259 34 1 0.000000461 0.000000624 0.000000131 35 1 0.000000209 -0.000001869 -0.000000872 36 1 -0.000000066 -0.000003632 -0.000001582 37 1 -0.000000421 -0.000002629 -0.000001002 38 1 -0.000000112 -0.000001584 -0.000000629 39 1 0.000001954 0.000001646 0.000000135 40 1 0.000001660 0.000000605 -0.000000216 41 1 0.000001003 0.000002284 0.000000665 42 1 0.000000261 0.000001774 0.000000679 43 1 -0.000000772 -0.000000402 0.000000039 44 1 -0.000001979 -0.000000963 0.000000203 45 1 -0.000001599 -0.000000632 0.000000205 46 1 0.000002513 -0.000000186 -0.000000838 47 1 0.000002544 -0.000001727 -0.000001539 48 1 0.000002190 -0.000000597 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000060 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= 2.55D-11 DEPred=-1.67D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-9.85916968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 0.00000 0.00000 3.12110 D3 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 0.00000 0.00002 0.00002 1.22661 D6 -0.89399 0.00000 0.00000 0.00002 0.00002 -0.89398 D7 -2.99176 0.00000 0.00000 0.00002 0.00002 -2.99174 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00000 0.00000 3.08404 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D11 -3.14133 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0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.232862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.944633 6.662055 2 9 0 -2.015808 10.801278 2.890766 3 9 0 2.345738 9.537556 -0.061196 4 8 0 1.107308 8.410639 4.436703 5 7 0 1.135649 11.166849 5.059066 6 7 0 2.179997 10.896503 5.867484 7 7 0 2.709473 12.546089 4.417469 8 7 0 -0.482221 7.355795 6.490062 9 7 0 3.711453 4.228825 12.043198 10 6 0 3.096590 11.747755 5.447581 11 6 0 1.470259 12.146280 4.199419 12 6 0 -0.086476 10.391530 5.136528 13 6 0 -0.045269 9.172139 4.180293 14 6 0 -1.329635 8.305976 4.364298 15 6 0 -1.301526 7.077267 3.445372 16 6 0 -1.462138 7.859063 5.796989 17 6 0 -2.194848 7.254627 8.034008 18 6 0 -0.875712 7.013220 7.768946 19 6 0 2.937652 4.701821 11.323411 20 6 0 0.107757 6.425902 8.697059 21 6 0 -0.142628 6.375310 10.074514 22 6 0 0.779772 5.807934 10.939360 23 6 0 1.975773 5.288793 10.429595 24 6 0 2.242286 5.341808 9.057275 25 6 0 1.310340 5.908261 8.200330 26 6 0 0.058546 9.665422 2.742074 27 6 0 1.172718 9.356780 1.962737 28 6 0 1.261829 9.847905 0.669265 29 6 0 0.281015 10.645940 0.102849 30 6 0 -0.835395 10.960039 0.871429 31 6 0 -0.924257 10.467943 2.162699 32 1 0 4.075235 11.799009 5.903088 33 1 0 0.787103 12.529959 3.453915 34 1 0 0.981000 7.981527 5.302119 35 1 0 -2.195643 8.925360 4.117015 36 1 0 -2.751472 7.049438 8.936296 37 1 0 -1.056502 6.797062 10.478921 38 1 0 0.584912 5.771857 12.005117 39 1 0 3.171391 4.938522 8.670650 40 1 0 1.505988 5.947019 7.135033 41 1 0 1.964460 8.741302 2.369792 42 1 0 0.393637 11.009081 -0.911527 43 1 0 -1.635857 11.580331 0.485809 44 1 0 -0.933747 11.037859 4.901422 45 1 0 -0.172730 10.050801 6.169868 46 1 0 -0.412639 6.478407 3.654140 47 1 0 -2.188533 6.461732 3.609478 48 1 0 -1.281088 7.383862 2.397181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824980 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662370 4.225983 4.799452 0.000000 5 N 5.454550 3.842766 5.507812 2.825745 0.000000 6 N 5.983016 5.145358 6.084690 3.062241 1.348069 7 N 7.641323 5.263409 5.407589 4.435003 2.188806 8 N 2.555611 5.213269 7.461663 2.802781 4.380569 9 N 9.344184 12.639845 13.287744 9.062445 10.175905 10 C 7.256632 5.793940 5.982924 4.014407 2.081751 11 C 6.585834 3.959074 5.071957 3.760725 1.345452 12 C 4.073032 2.988924 5.801833 2.416362 1.449383 13 C 4.022405 2.863564 4.882691 1.405014 2.479047 14 C 2.842272 2.978030 5.883039 2.440264 3.839912 15 C 3.722936 3.832238 5.625973 2.926277 5.026779 16 C 1.734530 4.172447 7.185790 2.959166 4.270184 17 C 1.717148 6.250098 9.558295 5.018087 5.937000 18 C 2.539683 6.280593 8.835221 4.121771 5.351790 19 C 8.189207 11.526042 12.383213 8.033196 9.180731 20 C 3.984725 7.574066 9.560229 4.805092 6.063673 21 C 4.697106 8.643161 10.905245 6.122893 7.053195 22 C 6.072068 9.875657 11.720688 7.011839 7.963822 23 C 6.755772 10.156483 11.324555 6.812849 8.006243 24 C 6.293487 9.271624 10.038004 5.661765 7.151323 25 C 4.977501 7.949613 9.082765 4.524157 6.127871 26 C 5.240019 2.369646 3.620210 2.355027 2.963593 27 C 6.417388 3.621397 2.346265 2.649523 3.586778 28 C 7.575363 4.072701 1.343409 4.035245 4.585400 29 C 7.800297 3.615524 2.349150 4.945869 5.056267 30 C 6.866674 2.344419 3.607334 4.794238 4.632935 31 C 5.546913 1.353764 4.062536 3.678430 3.622240 32 H 8.060435 6.868068 6.608934 4.737080 3.123005 33 H 6.736580 3.340926 4.872353 4.247023 2.134494 34 H 4.172149 4.769327 5.748816 0.974185 3.198322 35 H 2.833385 2.248353 6.201320 3.358069 4.124226 36 H 2.453230 7.153037 10.636124 6.081890 6.862630 37 H 4.418208 8.633314 11.409628 6.617712 7.299000 38 H 6.771836 10.729875 12.762324 8.032245 8.812314 39 H 7.120627 9.730674 9.903431 5.851696 7.481968 40 H 4.918033 7.347155 8.085966 3.675507 5.629690 41 H 6.583252 4.511923 2.586328 2.261895 3.715158 42 H 8.832767 4.506222 2.588272 5.988722 6.018592 43 H 7.288754 2.556385 4.508353 5.760336 5.363478 44 H 4.097098 2.295553 6.134616 3.359190 2.079397 45 H 3.530502 3.835709 6.740345 2.707857 2.047266 46 H 4.207410 4.673339 5.547139 2.579954 5.133468 47 H 3.480977 4.402050 6.595010 3.917283 5.940507 48 H 4.618748 3.530181 4.882200 3.304294 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473435 6.435970 0.000000 9 N 9.216438 11.328397 7.629034 0.000000 10 C 1.319504 1.359532 5.760553 10.020705 0.000000 11 C 2.201843 1.320244 5.657558 11.368109 2.088464 12 C 2.434378 3.602291 3.347291 10.005263 3.473904 13 C 3.282050 4.362155 2.970701 10.018712 4.255713 14 C 4.613883 5.856260 2.477867 10.049937 5.710588 15 C 5.707381 6.851358 3.165276 10.352110 6.720545 16 C 4.743012 6.424455 1.301486 8.885933 6.002167 17 C 6.090678 8.070395 2.308050 7.753288 7.407909 18 C 5.294602 7.395850 1.381209 6.860333 6.601799 19 C 8.289467 10.453547 6.488480 1.157837 9.175829 20 C 5.682160 7.908256 2.466498 5.386132 6.914793 21 C 6.598096 8.843933 3.731618 4.830844 7.795140 22 C 7.319705 9.574003 4.876961 3.508105 8.414794 23 C 7.231941 9.452636 5.082731 2.596119 8.233765 24 C 6.405723 8.581826 4.250843 3.508977 7.402425 25 C 5.575036 7.767134 2.869433 4.832545 6.698359 26 C 3.972947 4.258240 4.435563 11.375905 4.570076 27 C 4.316527 4.308018 5.219142 11.591238 4.643510 28 C 5.381829 4.839929 6.567648 12.920568 5.459679 29 C 6.074532 5.303199 7.225239 13.982818 6.140653 30 C 5.835855 5.258902 6.684635 13.812730 6.084585 31 C 4.852370 4.754647 5.348544 12.571422 5.347483 32 H 2.099454 2.151859 6.391955 9.754023 1.080675 33 H 3.230116 2.150396 6.131994 12.297822 3.149647 34 H 3.202236 4.960388 1.985891 8.184149 4.322194 35 H 5.108403 6.104106 3.321250 10.944204 6.143619 36 H 6.966843 8.969665 3.350733 7.705718 8.273158 37 H 6.967474 9.163792 4.068536 5.637038 8.189745 38 H 8.153333 10.391169 5.836392 3.486783 9.220693 39 H 6.658689 8.728001 4.893573 3.488469 7.533886 40 H 5.153480 7.237490 2.520638 5.648570 6.247084 41 H 4.114025 4.384568 4.988236 10.816155 4.448963 42 H 7.011331 6.010299 8.300430 14.993488 6.949090 43 H 6.632556 5.939068 7.431597 14.704136 6.858810 44 H 3.263229 3.972659 4.035499 10.906228 4.128664 45 H 2.518327 4.195766 2.731550 9.136645 3.753639 46 H 5.580343 6.866369 2.969361 9.614835 6.580057 47 H 6.621922 7.852561 3.465345 10.532015 7.697610 48 H 6.029989 6.830427 4.170210 11.310410 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338068 1.550160 0.000000 14 C 4.755473 2.547806 1.560030 0.000000 15 C 5.826343 3.914166 2.550839 1.534582 0.000000 16 C 5.434280 2.956694 2.519006 1.506616 2.483365 17 C 7.215632 4.762434 4.811305 3.914166 4.678147 18 C 6.677829 4.354940 4.269543 3.669999 4.344964 19 C 10.407904 8.932841 8.938998 8.923504 9.256180 20 C 7.403235 5.333040 5.288328 4.936961 5.476364 21 C 8.391796 6.365287 6.524843 6.143535 6.766189 22 C 9.277833 7.445306 7.594968 7.343108 7.880536 23 C 9.278780 7.635925 7.630122 7.537701 7.919514 24 C 8.396168 6.804049 6.609788 6.600678 6.860312 25 C 7.412539 5.606931 5.352688 5.237713 5.549598 26 C 3.204909 2.506327 1.524001 2.531156 3.007153 27 C 3.587838 3.567804 2.536758 3.624012 3.676449 28 C 4.217578 4.697861 3.806900 4.769329 4.685509 29 C 4.521859 5.053484 4.347885 5.121482 5.139292 30 C 4.218853 4.367511 3.843106 4.414573 4.681707 31 C 3.563530 3.090530 2.553901 3.112149 3.644759 32 H 3.131930 4.459646 5.181411 6.616779 7.566027 33 H 1.081521 2.857832 3.534886 4.811591 5.839032 34 H 4.335953 2.641030 1.931134 2.514719 3.078169 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138722 5.719267 5.869323 4.950118 5.679204 37 H 8.627329 6.511706 6.807077 6.303970 7.043392 38 H 10.116621 8.304797 8.554935 8.274622 8.861827 39 H 8.650869 7.269045 6.959435 7.081218 7.203107 40 H 6.859296 5.126758 4.640936 4.613286 4.772127 41 H 3.896876 3.818956 2.739078 3.875387 3.820020 42 H 5.345476 6.098430 5.430803 6.173392 6.108626 43 H 4.874336 5.044107 4.688131 5.085062 5.398924 44 H 2.738731 1.091277 2.188682 2.812190 4.235757 45 H 3.312568 1.091479 2.178692 2.764584 4.187954 46 H 5.997283 4.197188 2.769114 2.164536 1.091942 47 H 6.785932 4.711034 3.502245 2.169953 1.092060 48 H 5.787797 4.239952 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609050 5.702502 0.000000 20 C 3.595681 2.535431 1.474295 4.228296 0.000000 21 C 4.715915 3.024644 2.501996 3.721348 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539747 4.939039 3.765013 2.455298 2.420998 25 C 4.155515 3.758551 2.487137 3.722536 1.400320 26 C 3.861077 6.236528 5.759901 10.323077 6.779289 27 C 4.887445 7.253956 6.587899 10.602163 7.421272 28 C 6.137511 8.538919 7.937884 11.949954 8.802697 29 C 6.574838 8.974084 8.561759 12.972713 9.575969 30 C 5.854058 8.178064 7.946996 12.753239 9.093317 31 C 4.505955 6.812640 6.585399 11.492656 7.752484 32 H 6.796832 8.031573 7.134219 9.002448 7.239988 33 H 5.689143 7.595947 7.198532 11.306351 8.075369 34 H 2.495760 4.251777 3.235774 7.130281 3.835119 35 H 2.120692 4.258425 4.328406 9.804139 5.703485 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817974 2.735471 2.724587 4.588732 2.160623 38 H 6.862048 5.069061 4.649683 2.673029 3.405687 39 H 6.185231 5.879301 4.636431 2.673537 3.405709 40 H 3.775718 4.026684 2.685354 4.598118 2.150419 41 H 4.926012 7.182854 6.340640 9.870755 6.988757 42 H 7.640072 10.040855 9.639957 13.998116 10.649515 43 H 6.487422 8.717769 8.630204 13.626610 9.850531 44 H 3.344545 5.071125 4.942043 9.817080 6.063146 45 H 2.570083 3.922062 3.504017 8.052644 4.427783 46 H 2.756712 4.791871 4.175175 8.555608 5.069970 47 H 2.695439 4.495018 4.396455 9.427609 5.581909 48 H 3.437629 5.711872 5.399775 10.230771 6.521889 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039278 9.088227 9.051443 7.958902 6.743575 27 C 8.741867 9.660666 9.427678 8.221706 7.128730 28 C 10.123741 11.046655 10.796262 9.572091 8.499417 29 C 10.855960 11.877921 11.756399 10.590664 9.437918 30 C 10.305166 11.424367 11.464041 10.394457 9.156278 31 C 8.941891 10.082121 10.177197 9.156388 7.889049 32 H 8.037890 8.492178 8.202434 7.416471 6.900933 33 H 9.087158 10.060693 10.124600 9.229557 8.163891 34 H 5.159285 6.045120 5.876342 4.760269 3.578620 35 H 6.797752 8.069437 8.394880 7.546074 6.169948 36 H 2.925074 4.245383 5.260861 5.279039 4.282785 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330695 9.134857 8.768145 7.507075 6.515302 42 H 11.935347 12.947762 12.800231 11.615184 10.482587 43 H 11.012050 12.183290 12.308786 11.288454 10.018298 44 H 7.009003 8.169758 8.489863 7.733260 6.498576 45 H 5.362500 6.454241 6.740776 6.028602 4.845917 46 H 6.426876 7.412543 7.281929 6.126529 4.895055 47 H 6.781585 7.935077 8.076585 7.110899 5.798652 48 H 7.826539 8.927458 8.917182 7.806472 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538771 5.469502 6.254196 7.026268 7.080660 33 H 3.040244 3.527233 3.895261 3.877538 3.430216 34 H 3.200040 3.616567 5.002557 5.884003 5.639312 35 H 2.742175 4.021554 4.969123 5.020733 4.064975 36 H 7.287521 8.327882 9.606342 10.008026 9.165491 37 H 8.326442 9.167714 10.531461 11.147453 10.472974 38 H 10.061853 10.679260 12.065403 12.865187 12.365012 39 H 8.196427 8.277186 9.579700 10.692807 10.636770 40 H 5.934619 6.204046 7.555309 8.545878 8.357343 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348275 3.695840 4.802795 5.519162 5.292186 47 H 4.008165 4.731921 5.658270 5.991888 5.437156 48 H 2.668162 3.178414 3.940003 4.283139 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384133 0.000000 33 H 2.974542 4.164678 0.000000 34 H 4.434887 4.950618 4.913419 0.000000 35 H 2.795592 7.125435 4.725421 3.519426 0.000000 36 H 7.804262 8.852271 8.521392 5.292200 5.201298 37 H 9.091337 8.502497 9.252875 5.688027 6.804495 38 H 11.009269 9.259788 10.901187 7.068926 8.938581 39 H 9.471128 7.452692 9.514677 5.040307 8.089223 40 H 7.146254 6.508802 7.576446 2.788263 5.628590 41 H 3.371775 5.127292 4.112836 3.184807 4.515875 42 H 3.388295 7.785700 4.639502 6.936893 6.027644 43 H 2.134419 7.874725 3.947427 6.557147 4.532978 44 H 2.797409 5.164551 2.698697 3.628771 2.582697 45 H 4.098317 4.601370 3.800513 2.523088 3.094026 46 H 4.289819 7.314887 6.172580 2.630102 3.062831 47 H 4.443118 8.542948 6.760325 3.901379 2.515375 48 H 3.113498 7.776574 5.645921 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305712 0.000000 38 H 4.709707 2.464662 0.000000 39 H 6.293397 4.959748 4.301510 0.000000 40 H 4.752457 4.297734 4.959514 2.479668 0.000000 41 H 8.259624 8.869288 10.176456 7.457790 5.543080 42 H 11.070235 12.230549 13.939326 11.678430 9.571255 43 H 9.653203 11.094035 13.090632 11.585115 9.263778 44 H 5.957502 7.007705 8.972157 8.262032 6.071078 45 H 4.828169 5.471363 7.275543 6.600944 4.537694 46 H 5.804945 6.862488 8.439973 6.354675 4.010003 47 H 5.388626 6.970165 8.868748 7.527578 5.132637 48 H 6.710730 8.106128 9.919322 8.072216 5.681510 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962646 4.503873 0.000000 45 H 4.552246 7.168349 6.065371 1.778310 0.000000 46 H 3.524322 6.482469 6.128965 4.755614 4.375893 47 H 4.897001 6.912704 6.021862 4.917779 4.847729 48 H 3.518093 5.185987 4.624885 4.443374 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116483731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000082 0.000009 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2653 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3047 811. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000065 -0.000003264 -0.000001422 2 9 -0.000001070 -0.000001324 -0.000000307 3 9 0.000001171 0.000003287 0.000001128 4 8 0.000000553 0.000001075 0.000000212 5 7 -0.000002189 0.000000591 0.000001045 6 7 -0.000002390 0.000001714 0.000001483 7 7 -0.000003276 0.000002581 0.000002311 8 7 0.000000781 -0.000000898 -0.000000417 9 7 0.000001275 0.000001163 0.000000192 10 6 -0.000002616 0.000002226 0.000001589 11 6 -0.000002687 0.000001307 0.000001358 12 6 -0.000001367 -0.000000089 0.000000299 13 6 -0.000000041 -0.000000248 0.000000162 14 6 0.000000642 -0.000000990 -0.000000745 15 6 0.000001907 -0.000000978 -0.000001034 16 6 0.000000357 -0.000001825 -0.000000881 17 6 0.000000143 -0.000002993 -0.000001383 18 6 0.000000392 -0.000001641 -0.000001010 19 6 0.000000911 0.000000870 -0.000000233 20 6 0.000000516 -0.000001036 -0.000000641 21 6 0.000000103 -0.000001687 -0.000000680 22 6 0.000000368 -0.000001084 -0.000000571 23 6 0.000000999 0.000000051 -0.000000167 24 6 0.000001350 0.000000697 -0.000000097 25 6 0.000001425 0.000000028 -0.000000323 26 6 0.000000047 0.000000533 0.000000186 27 6 0.000000659 0.000001640 0.000000582 28 6 0.000000793 0.000002128 0.000000534 29 6 0.000000150 0.000001414 0.000000622 30 6 -0.000000356 0.000000202 0.000000225 31 6 -0.000000474 -0.000000148 -0.000000170 32 1 -0.000003056 0.000003168 0.000002358 33 1 -0.000002782 0.000000968 0.000001249 34 1 0.000000568 0.000000563 0.000000115 35 1 0.000000158 -0.000001875 -0.000000838 36 1 -0.000000035 -0.000003668 -0.000001603 37 1 -0.000000408 -0.000002556 -0.000001000 38 1 -0.000000115 -0.000001523 -0.000000656 39 1 0.000001907 0.000001627 0.000000125 40 1 0.000001620 0.000000558 -0.000000250 41 1 0.000001016 0.000002250 0.000000730 42 1 0.000000291 0.000001774 0.000000706 43 1 -0.000000761 -0.000000403 0.000000091 44 1 -0.000002070 -0.000001011 0.000000215 45 1 -0.000001673 -0.000000675 0.000000232 46 1 0.000002567 -0.000000171 -0.000000818 47 1 0.000002575 -0.000001726 -0.000001539 48 1 0.000002187 -0.000000602 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000063 Search for a local minimum. Step number 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= 1.27D-11 DEPred=-4.23D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.33692110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495702D-03 Quartic linear search produced a step of -0.65158. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 -0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.939283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.944579 6.662036 2 9 0 -2.015804 10.801287 2.890774 3 9 0 2.345737 9.537561 -0.061195 4 8 0 1.107304 8.410626 4.436697 5 7 0 1.135658 11.166836 5.059071 6 7 0 2.180012 10.896476 5.867477 7 7 0 2.709478 12.546083 4.417481 8 7 0 -0.482222 7.355801 6.490061 9 7 0 3.711463 4.228869 12.043212 10 6 0 3.096604 11.747732 5.447576 11 6 0 1.470261 12.146279 4.199436 12 6 0 -0.086469 10.391520 5.136533 13 6 0 -0.045270 9.172134 4.180293 14 6 0 -1.329640 8.305977 4.364296 15 6 0 -1.301543 7.077274 3.445360 16 6 0 -1.462143 7.859052 5.796983 17 6 0 -2.194861 7.254579 8.033990 18 6 0 -0.875717 7.013206 7.768939 19 6 0 2.937660 4.701857 11.323421 20 6 0 0.107756 6.425902 8.697056 21 6 0 -0.142621 6.375334 10.074514 22 6 0 0.779781 5.807970 10.939363 23 6 0 1.975778 5.288817 10.429601 24 6 0 2.242284 5.341809 9.057279 25 6 0 1.310335 5.908251 8.200329 26 6 0 0.058546 9.665423 2.742076 27 6 0 1.172717 9.356781 1.962737 28 6 0 1.261829 9.847911 0.669267 29 6 0 0.281018 10.645952 0.102855 30 6 0 -0.835391 10.960053 0.871437 31 6 0 -0.924254 10.467951 2.162705 32 1 0 4.075252 11.798977 5.903075 33 1 0 0.787099 12.529971 3.453944 34 1 0 0.981000 7.981520 5.302116 35 1 0 -2.195645 8.925369 4.117020 36 1 0 -2.751488 7.049367 8.936271 37 1 0 -1.056492 6.797097 10.478918 38 1 0 0.584927 5.771911 12.005123 39 1 0 3.171386 4.938514 8.670656 40 1 0 1.505978 5.946991 7.135030 41 1 0 1.964457 8.741298 2.369789 42 1 0 0.393641 11.009097 -0.911519 43 1 0 -1.635850 11.580349 0.485820 44 1 0 -0.933739 11.037853 4.901431 45 1 0 -0.172723 10.050787 6.169872 46 1 0 -0.412656 6.478411 3.654117 47 1 0 -2.188551 6.461741 3.609468 48 1 0 -1.281111 7.383877 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825000 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454585 3.842766 5.507809 2.825747 0.000000 6 N 5.983055 5.145357 6.084675 3.062236 1.348069 7 N 7.641358 5.263405 5.407592 4.435012 2.188806 8 N 2.555611 5.213264 7.461661 2.802776 4.380554 9 N 9.344183 12.639833 13.287742 9.062439 10.175872 10 C 7.256670 5.793937 5.982911 4.014408 2.081751 11 C 6.585867 3.959072 5.071966 3.760736 1.345452 12 C 4.073065 2.988926 5.801832 2.416363 1.449382 13 C 4.022418 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978029 5.883040 2.440264 3.839911 15 C 3.722915 3.832232 5.625974 2.926281 5.026781 16 C 1.734530 4.172450 7.185791 2.959167 4.270189 17 C 1.717148 6.250109 9.558298 5.018093 5.937023 18 C 2.539683 6.280593 8.835221 4.121771 5.351790 19 C 8.189206 11.526031 12.383210 8.033190 9.180699 20 C 3.984725 7.574062 9.560227 4.805090 6.063660 21 C 4.697107 8.643147 10.905237 6.122884 7.053166 22 C 6.072069 9.875642 11.720680 7.011830 7.963788 23 C 6.755771 10.156474 11.324553 6.812844 8.006216 24 C 6.293484 9.271623 10.038008 5.661766 7.151309 25 C 4.977498 7.949615 9.082771 4.524161 6.127865 26 C 5.240030 2.369647 3.620210 2.355026 2.963592 27 C 6.417395 3.621397 2.346265 2.649522 3.586775 28 C 7.575370 4.072701 1.343409 4.035244 4.585397 29 C 7.800306 3.615524 2.349150 4.945868 5.056264 30 C 6.866687 2.344419 3.607334 4.794238 4.632933 31 C 5.546927 1.353764 4.062536 3.678430 3.622238 32 H 8.060474 6.868064 6.608914 4.737078 3.123005 33 H 6.736608 3.340924 4.872378 4.247039 2.134494 34 H 4.172159 4.769328 5.748816 0.974185 3.198316 35 H 2.833388 2.248353 6.201323 3.358069 4.124222 36 H 2.453231 7.153053 10.636127 6.081897 6.862662 37 H 4.418210 8.633293 11.409614 6.617698 7.298964 38 H 6.771838 10.729855 12.762312 8.032233 8.812273 39 H 7.120624 9.730677 9.903441 5.851701 7.481960 40 H 4.918030 7.347166 8.085979 3.675519 5.629700 41 H 6.583256 4.511924 2.586328 2.261893 3.715156 42 H 8.832775 4.506222 2.588272 5.988721 6.018590 43 H 7.288768 2.556385 4.508353 5.760336 5.363476 44 H 4.097133 2.295554 6.134615 3.359190 2.079397 45 H 3.530540 3.835711 6.740344 2.707858 2.047267 46 H 4.207392 4.673332 5.547132 2.579955 5.133469 47 H 3.480942 4.402048 6.595013 3.917285 5.940508 48 H 4.618728 3.530171 4.882207 3.304302 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473420 6.435959 0.000000 9 N 9.216400 11.328362 7.629035 0.000000 10 C 1.319505 1.359532 5.760540 10.020666 0.000000 11 C 2.201843 1.320244 5.657547 11.368077 2.088464 12 C 2.434378 3.602291 3.347275 10.005237 3.473904 13 C 3.282046 4.362158 2.970694 10.018702 4.255712 14 C 4.613881 5.856262 2.477868 10.049939 5.710587 15 C 5.707379 6.851363 3.165291 10.352135 6.720546 16 C 4.743017 6.424461 1.301486 8.885932 6.002174 17 C 6.090707 8.070420 2.308050 7.753286 7.407938 18 C 5.294604 7.395852 1.381209 6.860332 6.601802 19 C 8.289431 10.453514 6.488480 1.157837 9.175793 20 C 5.682148 7.908245 2.466498 5.386132 6.914782 21 C 6.598069 8.843903 3.731614 4.830843 7.795113 22 C 7.319671 9.573967 4.876958 3.508105 8.414759 23 C 7.231911 9.452608 5.082731 2.596118 8.233736 24 C 6.405704 8.581816 4.250847 3.508977 7.402410 25 C 5.575027 7.767133 2.869438 4.832544 6.698354 26 C 3.972938 4.258241 4.435558 11.375897 4.570070 27 C 4.316514 4.308021 5.219139 11.591233 4.643500 28 C 5.381815 4.839931 6.567646 12.920563 5.459667 29 C 6.074521 5.303198 7.225236 13.982812 6.140642 30 C 5.835847 5.258898 6.684631 13.812720 6.084576 31 C 4.852364 4.754645 5.348540 12.571412 5.347477 32 H 2.099454 2.151859 6.391943 9.753981 1.080675 33 H 3.230116 2.150396 6.131983 12.297793 3.149647 34 H 3.202223 4.960388 1.985889 8.184142 4.322186 35 H 5.108399 6.104103 3.321248 10.944201 6.143615 36 H 6.966882 8.969699 3.350733 7.705714 8.273198 37 H 6.967443 9.163754 4.068528 5.637038 8.189713 38 H 8.153292 10.391122 5.836387 3.486782 9.220649 39 H 6.658675 8.727999 4.893579 3.488468 7.533876 40 H 5.153486 7.237507 2.520648 5.648570 6.247095 41 H 4.114010 4.384574 4.988234 10.816152 4.448953 42 H 7.011319 6.010297 8.300428 14.993481 6.949078 43 H 6.632549 5.939063 7.431593 14.704125 6.858801 44 H 3.263232 3.972656 4.035483 10.906200 4.128664 45 H 2.518332 4.195766 2.731531 9.136616 3.753642 46 H 5.580340 6.866374 2.969383 9.614869 6.580057 47 H 6.621920 7.852566 3.465360 10.532042 7.697610 48 H 6.029988 6.830434 4.170224 11.310437 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914166 2.550840 1.534583 0.000000 16 C 5.434286 2.956698 2.519008 1.506616 2.483365 17 C 7.215653 4.762454 4.811313 3.914166 4.678139 18 C 6.677829 4.354937 4.269542 3.670000 4.344970 19 C 10.407874 8.932816 8.938988 8.923506 9.256203 20 C 7.403223 5.333027 5.288322 4.936963 5.476379 21 C 8.391766 6.365261 6.524829 6.143532 6.766203 22 C 9.277798 7.445277 7.594954 7.343106 7.880554 23 C 9.278754 7.635903 7.630113 7.537703 7.919535 24 C 8.396158 6.804037 6.609786 6.600684 6.860334 25 C 7.412537 5.606925 5.352689 5.237720 5.549617 26 C 3.204915 2.506326 1.524002 2.531156 3.007152 27 C 3.587848 3.567803 2.536758 3.624012 3.676450 28 C 4.217586 4.697860 3.806900 4.769330 4.685509 29 C 4.521864 5.053484 4.347885 5.121482 5.139290 30 C 4.218855 4.367511 3.843107 4.414573 4.681703 31 C 3.563531 3.090530 2.553902 3.112149 3.644755 32 H 3.131930 4.459647 5.181407 6.616778 7.566027 33 H 1.081521 2.857831 3.534896 4.811595 5.839041 34 H 4.335954 2.641025 1.931134 2.514724 3.078182 35 H 4.880566 2.763626 2.165412 1.093049 2.160093 36 H 8.138752 5.719293 5.869334 4.950119 5.679192 37 H 8.627289 6.511674 6.807059 6.303962 7.043401 38 H 10.116577 8.304763 8.554918 8.274618 8.861844 39 H 8.650867 7.269039 6.959437 7.081228 7.203132 40 H 6.859312 5.126765 4.640947 4.613298 4.772146 41 H 3.896887 3.818954 2.739077 3.875388 3.820023 42 H 5.345480 6.098430 5.430804 6.173393 6.108623 43 H 4.874335 5.044108 4.688132 5.085061 5.398918 44 H 2.738727 1.091277 2.188682 2.812187 4.235753 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997289 4.197188 2.769111 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721348 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455298 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861079 6.236534 5.759900 10.323069 6.779285 27 C 4.887446 7.253961 6.587899 10.602157 7.421270 28 C 6.137512 8.538924 7.937884 11.949949 8.802694 29 C 6.574840 8.974090 8.561759 12.972706 9.575967 30 C 5.854060 8.178071 7.946996 12.753230 9.093314 31 C 4.505958 6.812649 6.585399 11.492647 7.752480 32 H 6.796838 8.031604 7.134224 9.002409 7.239978 33 H 5.689148 7.595963 7.198530 11.306323 8.075357 34 H 2.495764 4.251784 3.235776 7.130274 3.835116 35 H 2.120691 4.258426 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817968 2.735479 2.724586 4.588733 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775724 4.026676 2.685354 4.598118 2.150420 41 H 4.926013 7.182856 6.340639 9.870751 6.988755 42 H 7.640073 10.040860 9.639957 13.998110 10.649513 43 H 6.487425 8.717777 8.630204 13.626600 9.850527 44 H 3.344548 5.071145 4.942039 9.817053 6.063132 45 H 2.570088 3.922086 3.504015 8.052615 4.427767 46 H 2.756714 4.791866 4.175188 8.555640 5.069992 47 H 2.695435 4.495000 4.396458 9.427635 5.581923 48 H 3.437629 5.711864 5.399781 10.230797 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039266 9.088214 9.051436 7.958903 6.743578 27 C 8.741857 9.660656 9.427673 8.221709 7.128734 28 C 10.123732 11.046645 10.796258 9.572094 8.499422 29 C 10.855949 11.877910 11.756393 10.590666 9.437923 30 C 10.305153 11.424354 11.464034 10.394457 9.156282 31 C 8.941878 10.082107 10.177189 9.156388 7.889053 32 H 8.037864 8.492143 8.202402 7.416454 6.900927 33 H 9.087127 10.060658 10.124577 9.229550 8.163891 34 H 5.159276 6.045110 5.876336 4.760268 3.578623 35 H 6.797743 8.069430 8.394877 7.546076 6.169952 36 H 2.925082 4.245387 5.260857 5.279030 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330687 9.134849 8.768142 7.507079 6.515307 42 H 11.935336 12.947750 12.800225 11.615187 10.482592 43 H 11.012037 12.183275 12.308778 11.288455 10.018301 44 H 7.008975 8.169728 8.489839 7.733247 6.498570 45 H 5.362471 6.454209 6.740750 6.028587 4.845908 46 H 6.426900 7.412571 7.281960 6.126559 4.895082 47 H 6.781601 7.935098 8.076608 7.110920 5.798669 48 H 7.826552 8.927475 8.917205 7.806497 6.524547 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469488 6.254180 7.026253 7.080649 33 H 3.040259 3.527256 3.895285 3.877556 3.430227 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021557 4.969126 5.020736 4.064977 36 H 7.287530 8.327888 9.606348 10.008034 9.165502 37 H 8.326424 9.167699 10.531445 11.147435 10.472954 38 H 10.061836 10.679246 12.065389 12.865171 12.364994 39 H 8.196432 8.277194 9.579708 10.692815 10.636776 40 H 5.934631 6.204059 7.555322 8.545891 8.357356 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987366 4.914031 4.965436 4.031944 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348268 3.695834 4.802787 5.519153 5.292176 47 H 4.008166 4.731924 5.658272 5.991889 5.437156 48 H 2.668164 3.178421 3.940008 4.283138 3.913510 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434888 4.950608 4.913425 0.000000 35 H 2.795593 7.125431 4.725419 3.519429 0.000000 36 H 7.804274 8.852313 8.521415 5.292207 5.201300 37 H 9.091317 8.502467 9.252834 5.688014 6.804480 38 H 11.009251 9.259745 10.901142 7.068914 8.938570 39 H 9.471133 7.452679 9.514679 5.040311 8.089230 40 H 7.146266 6.508811 7.576464 2.788276 5.628600 41 H 3.371775 5.127277 4.112859 3.184806 4.515877 42 H 3.388295 7.785684 4.639519 6.936893 6.027648 43 H 2.134419 7.874715 3.947432 6.557148 4.532980 44 H 2.797409 5.164552 2.698689 3.628767 2.582692 45 H 4.098317 4.601374 3.800510 2.523082 3.094023 46 H 4.289810 7.314886 6.172589 2.630117 3.062831 47 H 4.443117 8.542947 6.760333 3.901390 2.515378 48 H 3.113493 7.776574 5.645932 3.730018 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305735 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869274 10.176444 7.457799 5.543093 42 H 11.070242 12.230531 13.939309 11.678439 9.571268 43 H 9.653215 11.094015 13.090612 11.585121 9.263790 44 H 5.957530 7.007670 8.972119 8.262025 6.071084 45 H 4.828200 5.471328 7.275505 6.600934 4.537699 46 H 5.804936 6.862507 8.440001 6.354707 4.010028 47 H 5.388602 6.970177 8.868769 7.527600 5.132650 48 H 6.710718 8.106134 9.919339 8.072246 5.681534 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962647 4.503874 0.000000 45 H 4.552244 7.168349 6.065372 1.778310 0.000000 46 H 3.524318 6.482458 6.128955 4.755611 4.375896 47 H 4.897004 6.912705 6.021861 4.917777 4.847730 48 H 3.518104 5.185986 4.624877 4.443370 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115024035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000056 -0.000008 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2420 620. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000092 -0.000003180 -0.000001392 2 9 -0.000001009 -0.000001374 -0.000000316 3 9 0.000001278 0.000003276 0.000001052 4 8 0.000000524 0.000001027 0.000000265 5 7 -0.000002175 0.000000808 0.000000975 6 7 -0.000002272 0.000001574 0.000001449 7 7 -0.000003131 0.000002383 0.000002035 8 7 0.000000630 -0.000001166 -0.000000741 9 7 0.000001284 0.000001169 0.000000176 10 6 -0.000002833 0.000002442 0.000001903 11 6 -0.000002684 0.000001339 0.000001402 12 6 -0.000001566 -0.000000289 0.000000329 13 6 -0.000000087 0.000000007 0.000000002 14 6 0.000000569 -0.000001185 -0.000000687 15 6 0.000002085 -0.000000885 -0.000001021 16 6 0.000000472 -0.000001663 -0.000000885 17 6 0.000000093 -0.000002845 -0.000001299 18 6 0.000000397 -0.000001679 -0.000000888 19 6 0.000000852 0.000000857 -0.000000239 20 6 0.000000596 -0.000001067 -0.000000658 21 6 0.000000085 -0.000001712 -0.000000677 22 6 0.000000448 -0.000001141 -0.000000579 23 6 0.000000995 0.000000070 -0.000000174 24 6 0.000001413 0.000000654 0.000000044 25 6 0.000001347 0.000000122 -0.000000339 26 6 0.000000031 0.000000492 0.000000218 27 6 0.000000625 0.000001700 0.000000552 28 6 0.000000666 0.000002121 0.000000723 29 6 0.000000199 0.000001406 0.000000568 30 6 -0.000000376 0.000000206 0.000000191 31 6 -0.000000441 -0.000000225 0.000000037 32 1 -0.000003074 0.000003184 0.000002342 33 1 -0.000002771 0.000000928 0.000001256 34 1 0.000000521 0.000000562 0.000000094 35 1 0.000000158 -0.000001923 -0.000000871 36 1 -0.000000042 -0.000003632 -0.000001575 37 1 -0.000000430 -0.000002562 -0.000001008 38 1 -0.000000122 -0.000001521 -0.000000681 39 1 0.000001882 0.000001636 0.000000111 40 1 0.000001617 0.000000571 -0.000000264 41 1 0.000001014 0.000002273 0.000000691 42 1 0.000000272 0.000001778 0.000000694 43 1 -0.000000771 -0.000000402 0.000000058 44 1 -0.000002002 -0.000000969 0.000000225 45 1 -0.000001617 -0.000000660 0.000000215 46 1 0.000002516 -0.000000181 -0.000000829 47 1 0.000002549 -0.000001726 -0.000001546 48 1 0.000002193 -0.000000597 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001380 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 0.000000054 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 2.27D-12 DEPred=-1.94D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.18576476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01611 0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000039 0.000004 NO Predicted change in Energy=-3.143189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963104 7.944658 6.662062 2 9 0 -2.015815 10.801264 2.890755 3 9 0 2.345755 9.537570 -0.061185 4 8 0 1.107313 8.410650 4.436710 5 7 0 1.135631 11.166861 5.059070 6 7 0 2.179980 10.896520 5.867489 7 7 0 2.709447 12.546112 4.417478 8 7 0 -0.482219 7.355786 6.490058 9 7 0 3.711443 4.228789 12.043185 10 6 0 3.096569 11.747776 5.447585 11 6 0 1.470235 12.146295 4.199425 12 6 0 -0.086489 10.391533 5.136528 13 6 0 -0.045269 9.172142 4.180294 14 6 0 -1.329629 8.305969 4.364295 15 6 0 -1.301504 7.077255 3.445375 16 6 0 -1.462134 7.859061 5.796988 17 6 0 -2.194838 7.254653 8.034016 18 6 0 -0.875707 7.013227 7.768947 19 6 0 2.937644 4.701793 11.323400 20 6 0 0.107759 6.425901 8.697058 21 6 0 -0.142602 6.375354 10.074519 22 6 0 0.779794 5.807969 10.939362 23 6 0 1.975769 5.288775 10.429588 24 6 0 2.242259 5.341746 9.057262 25 6 0 1.310316 5.908208 8.200319 26 6 0 0.058549 9.665423 2.742074 27 6 0 1.172727 9.356788 1.962743 28 6 0 1.261839 9.847911 0.669270 29 6 0 0.281022 10.645939 0.102849 30 6 0 -0.835394 10.960030 0.871423 31 6 0 -0.924258 10.467935 2.162694 32 1 0 4.075213 11.799034 5.903093 33 1 0 0.787077 12.529974 3.453923 34 1 0 0.981003 7.981532 5.302122 35 1 0 -2.195641 8.925344 4.117005 36 1 0 -2.751458 7.049476 8.936309 37 1 0 -1.056455 6.797148 10.478931 38 1 0 0.584953 5.771925 12.005124 39 1 0 3.171344 4.938419 8.670631 40 1 0 1.505946 5.946933 7.135018 41 1 0 1.964471 8.741317 2.369803 42 1 0 0.393646 11.009079 -0.911527 43 1 0 -1.635859 11.580316 0.485799 44 1 0 -0.933764 11.037855 4.901417 45 1 0 -0.172745 10.050804 6.169867 46 1 0 -0.412613 6.478405 3.654151 47 1 0 -2.188507 6.461713 3.609478 48 1 0 -1.281062 7.383845 2.397182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824968 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662364 4.225984 4.799452 0.000000 5 N 5.454522 3.842768 5.507812 2.825744 0.000000 6 N 5.982989 5.145359 6.084685 3.062236 1.348069 7 N 7.641294 5.263409 5.407589 4.435003 2.188806 8 N 2.555611 5.213273 7.461661 2.802782 4.380577 9 N 9.344182 12.639853 13.287739 9.062446 10.175928 10 C 7.256605 5.793940 5.982916 4.014402 2.081751 11 C 6.585806 3.959075 5.071960 3.760726 1.345452 12 C 4.073006 2.988925 5.801834 2.416362 1.449382 13 C 4.022394 2.863565 4.882691 1.405013 2.479047 14 C 2.842274 2.978031 5.883040 2.440264 3.839912 15 C 3.722953 3.832242 5.625976 2.926275 5.026779 16 C 1.734530 4.172446 7.185791 2.959166 4.270181 17 C 1.717148 6.250091 9.558293 5.018082 5.936977 18 C 2.539682 6.280592 8.835219 4.121768 5.351784 19 C 8.189205 11.526049 12.383208 8.033196 9.180751 20 C 3.984725 7.574069 9.560226 4.805091 6.063677 21 C 4.697107 8.643152 10.905229 6.122876 7.053166 22 C 6.072069 9.875652 11.720673 7.011826 7.963804 23 C 6.755770 10.156490 11.324552 6.812849 8.006260 24 C 6.293484 9.271642 10.038014 5.661783 7.151373 25 C 4.977498 7.949630 9.082778 4.524178 6.127919 26 C 5.240012 2.369646 3.620210 2.355027 2.963594 27 C 6.417384 3.621397 2.346265 2.649522 3.586779 28 C 7.575361 4.072701 1.343409 4.035245 4.585401 29 C 7.800292 3.615523 2.349150 4.945869 5.056268 30 C 6.866668 2.344419 3.607334 4.794238 4.632937 31 C 5.546904 1.353764 4.062536 3.678431 3.622241 32 H 8.060407 6.868068 6.608923 4.737073 3.123005 33 H 6.736553 3.340928 4.872365 4.247028 2.134494 34 H 4.172143 4.769329 5.748814 0.974185 3.198328 35 H 2.833384 2.248355 6.201320 3.358069 4.124228 36 H 2.453231 7.153028 10.636122 6.081883 6.862602 37 H 4.418210 8.633293 11.409601 6.617683 7.298940 38 H 6.771838 10.729863 12.762300 8.032224 8.812278 39 H 7.120623 9.730701 9.903454 5.851727 7.482044 40 H 4.918028 7.347183 8.085993 3.675552 5.629773 41 H 6.583249 4.511924 2.586329 2.261894 3.715158 42 H 8.832763 4.506222 2.588271 5.988722 6.018594 43 H 7.288746 2.556385 4.508353 5.760336 5.363479 44 H 4.097068 2.295555 6.134617 3.359190 2.079397 45 H 3.530469 3.835710 6.740345 2.707857 2.047267 46 H 4.207426 4.673344 5.547143 2.579951 5.133466 47 H 3.481005 4.402055 6.595012 3.917282 5.940507 48 H 4.618764 3.530188 4.882202 3.304290 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473443 6.435977 0.000000 9 N 9.216465 11.328428 7.629032 0.000000 10 C 1.319504 1.359532 5.760560 10.020737 0.000000 11 C 2.201843 1.320244 5.657566 11.368134 2.088465 12 C 2.434378 3.602291 3.347298 10.005279 3.473904 13 C 3.282048 4.362154 2.970704 10.018716 4.255710 14 C 4.613882 5.856260 2.477865 10.049933 5.710586 15 C 5.707377 6.851358 3.165265 10.352088 6.720540 16 C 4.743008 6.424452 1.301486 8.885930 6.002163 17 C 6.090654 8.070371 2.308051 7.753286 7.407885 18 C 5.294595 7.395843 1.381209 6.860331 6.601792 19 C 8.289491 10.453573 6.488478 1.157837 9.175856 20 C 5.682164 7.908260 2.466498 5.386131 6.914797 21 C 6.598063 8.843900 3.731615 4.830843 7.795106 22 C 7.319683 9.573981 4.876958 3.508105 8.414770 23 C 7.231961 9.452656 5.082730 2.596118 8.233787 24 C 6.405782 8.581886 4.250844 3.508975 7.402489 25 C 5.575093 7.767189 2.869435 4.832543 6.698418 26 C 3.972944 4.258240 4.435564 11.375908 4.570072 27 C 4.316523 4.308018 5.219142 11.591237 4.643503 28 C 5.381825 4.839930 6.567648 12.920567 5.459672 29 C 6.074530 5.303200 7.225239 13.982819 6.140649 30 C 5.835854 5.258903 6.684636 13.812733 6.084582 31 C 4.852369 4.754648 5.348547 12.571427 5.347481 32 H 2.099454 2.151859 6.391961 9.754059 1.080675 33 H 3.230116 2.150396 6.132002 12.297846 3.149647 34 H 3.202240 4.960394 1.985892 8.184150 4.322196 35 H 5.108404 6.104108 3.321251 10.944204 6.143620 36 H 6.966813 8.969634 3.350734 7.705715 8.273128 37 H 6.967407 9.163723 4.068530 5.637038 8.189675 38 H 8.153290 10.391124 5.836388 3.486783 9.220646 39 H 6.658782 8.728096 4.893576 3.488467 7.533987 40 H 5.153578 7.237583 2.520643 5.648570 6.247183 41 H 4.114019 4.384567 4.988235 10.816152 4.448954 42 H 7.011328 6.010299 8.300431 14.993488 6.949085 43 H 6.632556 5.939069 7.431599 14.704141 6.858808 44 H 3.263231 3.972660 4.035505 10.906245 4.128665 45 H 2.518329 4.195767 2.731560 9.136664 3.753641 46 H 5.580335 6.866367 2.969345 9.614806 6.580049 47 H 6.621918 7.852561 3.465331 10.531988 7.697605 48 H 6.029985 6.830428 4.170200 11.310387 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826345 3.914166 2.550839 1.534582 0.000000 16 C 5.434277 2.956691 2.519005 1.506616 2.483366 17 C 7.215609 4.762414 4.811297 3.914167 4.678156 18 C 6.677823 4.354934 4.269540 3.669997 4.344960 19 C 10.407926 8.932856 8.939002 8.923500 9.256159 20 C 7.403239 5.333043 5.288327 4.936960 5.476355 21 C 8.391766 6.365266 6.524828 6.143530 6.766186 22 C 9.277814 7.445293 7.594957 7.343103 7.880529 23 C 9.278798 7.635937 7.630125 7.537698 7.919496 24 C 8.396219 6.804085 6.609806 6.600677 6.860287 25 C 7.412588 5.606968 5.352707 5.237714 5.549574 26 C 3.204912 2.506327 1.524002 2.531157 3.007156 27 C 3.587842 3.567805 2.536758 3.624012 3.676450 28 C 4.217582 4.697862 3.806900 4.769330 4.685512 29 C 4.521862 5.053485 4.347885 5.121483 5.139297 30 C 4.218857 4.367512 3.843107 4.414574 4.681712 31 C 3.563533 3.090531 2.553902 3.112150 3.644763 32 H 3.131930 4.459646 5.181406 6.616776 7.566020 33 H 1.081521 2.857832 3.534891 4.811595 5.839039 34 H 4.335959 2.641035 1.931135 2.514717 3.078160 35 H 4.880571 2.763632 2.165414 1.093049 2.160093 36 H 8.138693 5.719244 5.869314 4.950119 5.679217 37 H 8.627267 6.511660 6.807049 6.303962 7.043396 38 H 10.116583 8.304771 8.554917 8.274616 8.861823 39 H 8.650950 7.269100 6.959463 7.081220 7.203075 40 H 6.859378 5.126820 4.640973 4.613289 4.772093 41 H 3.896879 3.818955 2.739078 3.875387 3.820020 42 H 5.345479 6.098431 5.430804 6.173393 6.108630 43 H 4.874339 5.044109 4.688131 5.085063 5.398929 44 H 2.738731 1.091277 2.188682 2.812190 4.235758 45 H 3.312568 1.091479 2.178692 2.764583 4.187953 46 H 5.997285 4.197186 2.769113 2.164535 1.091942 47 H 6.785934 4.711034 3.502245 2.169953 1.092060 48 H 5.787801 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609048 5.702500 0.000000 20 C 3.595681 2.535431 1.474295 4.228294 0.000000 21 C 4.715913 3.024648 2.501997 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421032 23 C 6.315579 5.195903 4.264230 1.438281 2.790014 24 C 5.539747 4.939036 3.765012 2.455297 2.420997 25 C 4.155516 3.758547 2.487136 3.722535 1.400321 26 C 3.861077 6.236522 5.759898 10.323079 6.779288 27 C 4.887444 7.253952 6.587896 10.602162 7.421271 28 C 6.137511 8.538916 7.937881 11.949952 8.802695 29 C 6.574838 8.974080 8.561757 12.972713 9.575968 30 C 5.854058 8.178059 7.946994 12.753242 9.093318 31 C 4.505955 6.812634 6.585397 11.492660 7.752485 32 H 6.796827 8.031548 7.134211 9.002479 7.239992 33 H 5.689141 7.595925 7.198527 11.306371 8.075373 34 H 2.495758 4.251772 3.235771 7.130282 3.835118 35 H 2.120692 4.258425 4.328406 9.804139 5.703486 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817970 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405686 39 H 6.185232 5.879296 4.636430 2.673536 3.405709 40 H 3.775720 4.026677 2.685352 4.598117 2.150419 41 H 4.926012 7.182850 6.340636 9.870751 6.988754 42 H 7.640072 10.040852 9.639955 13.998115 10.649514 43 H 6.487422 8.717763 8.630202 13.626614 9.850531 44 H 3.344540 5.071104 4.942037 9.817095 6.063149 45 H 2.570078 3.922036 3.504010 8.052661 4.427787 46 H 2.756711 4.791879 4.175169 8.555581 5.069956 47 H 2.695440 4.495034 4.396452 9.427584 5.581898 48 H 3.437629 5.711880 5.399771 10.230751 6.521880 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039264 9.088216 9.051445 7.958918 6.743591 27 C 8.741851 9.660652 9.427677 8.221720 7.128745 28 C 10.123726 11.046642 10.796261 9.572104 8.499431 29 C 10.855946 11.877910 11.756399 10.590677 9.437932 30 C 10.305154 11.424358 11.464044 10.394471 9.156293 31 C 8.941879 10.082112 10.177200 9.156404 7.889066 32 H 8.037852 8.492152 8.202457 7.416541 6.900995 33 H 9.087131 10.060676 10.124617 9.229604 8.163935 34 H 5.159270 6.045108 5.876343 4.760285 3.578640 35 H 6.797750 8.069436 8.394880 7.546077 6.169952 36 H 2.925080 4.245386 5.260858 5.279032 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134842 8.768142 7.507088 6.515316 42 H 11.935334 12.947750 12.800230 11.615197 10.482601 43 H 11.012039 12.183281 12.308789 11.288469 10.018312 44 H 7.008983 8.169747 8.489875 7.733294 6.498610 45 H 5.362476 6.454228 6.740791 6.028642 4.845958 46 H 6.426870 7.412531 7.281905 6.126496 4.895024 47 H 6.781588 7.935073 8.076563 7.110862 5.798616 48 H 7.826535 8.927449 8.917164 7.806448 6.524504 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469493 6.254188 7.026262 7.080657 33 H 3.040252 3.527244 3.895273 3.877548 3.430225 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742175 4.021554 4.969123 5.020733 4.064975 36 H 7.287514 8.327878 9.606338 10.008022 9.165485 37 H 8.326415 9.167687 10.531434 11.147427 10.472950 38 H 10.061834 10.679239 12.065381 12.865168 12.364995 39 H 8.196453 8.277211 9.579724 10.692831 10.636795 40 H 5.934651 6.204078 7.555337 8.545905 8.357370 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965437 4.031946 45 H 3.457134 4.471225 5.688213 6.113003 5.416577 46 H 3.348277 3.695843 4.802799 5.519168 5.292191 47 H 4.008167 4.731922 5.658273 5.991892 5.437161 48 H 2.668165 3.178415 3.940006 4.283144 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384131 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950618 4.913428 0.000000 35 H 2.795592 7.125435 4.725425 3.519425 0.000000 36 H 7.804255 8.852239 8.521364 5.292193 5.201299 37 H 9.091313 8.502422 9.252819 5.688001 6.804489 38 H 11.009254 9.259737 10.901152 7.068907 8.938578 39 H 9.471154 7.452804 9.514751 5.040335 8.089228 40 H 7.146283 6.508906 7.576520 2.788309 5.628595 41 H 3.371775 5.127281 4.112845 3.184805 4.515874 42 H 3.388295 7.785693 4.639511 6.936892 6.027644 43 H 2.134419 7.874723 3.947433 6.557147 4.532978 44 H 2.797411 5.164553 2.698695 3.628775 2.582700 45 H 4.098318 4.601372 3.800512 2.523094 3.094029 46 H 4.289823 7.314877 6.172587 2.630089 3.062831 47 H 4.443121 8.542941 6.760332 3.901370 2.515375 48 H 3.113504 7.776566 5.645931 3.729993 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305730 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479669 0.000000 41 H 8.259620 8.869259 10.176432 7.457815 5.543113 42 H 11.070231 12.230524 13.939306 11.678453 9.571281 43 H 9.653196 11.094012 13.090617 11.585140 9.263803 44 H 5.957477 7.007661 8.972133 8.262082 6.071132 45 H 4.828140 5.471312 7.275516 6.601002 4.537761 46 H 5.804956 6.862489 8.439965 6.354634 4.009958 47 H 5.388646 6.970183 8.868752 7.527529 5.132583 48 H 6.710742 8.106130 9.919317 8.072186 5.681480 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552246 7.168350 6.065372 1.778310 0.000000 46 H 3.524323 6.482475 6.128971 4.755614 4.375889 47 H 4.897000 6.912708 6.021867 4.917780 4.847727 48 H 3.518091 5.185993 4.624892 4.443377 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117542911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000050 0.000020 -0.000016 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000064 -0.000003259 -0.000001488 2 9 -0.000000998 -0.000001412 -0.000000284 3 9 0.000001231 0.000003265 0.000001057 4 8 0.000000552 0.000001050 0.000000097 5 7 -0.000001990 0.000000809 0.000001107 6 7 -0.000002233 0.000001251 0.000001018 7 7 -0.000003063 0.000002189 0.000001830 8 7 0.000000479 -0.000000858 -0.000000394 9 7 0.000001194 0.000001219 0.000000144 10 6 -0.000003024 0.000002739 0.000002269 11 6 -0.000002802 0.000001437 0.000001518 12 6 -0.000001652 -0.000000188 0.000000376 13 6 0.000000002 -0.000000068 -0.000000088 14 6 0.000000594 -0.000001148 -0.000000717 15 6 0.000002033 -0.000000922 -0.000001055 16 6 0.000000562 -0.000001728 -0.000000948 17 6 0.000000262 -0.000003008 -0.000001467 18 6 0.000000469 -0.000001778 -0.000000693 19 6 0.000001270 0.000000653 0.000000082 20 6 0.000000648 -0.000001061 -0.000000739 21 6 0.000000129 -0.000001732 -0.000000853 22 6 0.000000224 -0.000001035 -0.000000598 23 6 0.000000904 0.000000105 -0.000000317 24 6 0.000001418 0.000000698 -0.000000072 25 6 0.000001111 0.000000240 -0.000000270 26 6 -0.000000015 0.000000496 0.000000261 27 6 0.000000654 0.000001688 0.000000522 28 6 0.000000690 0.000002128 0.000000769 29 6 0.000000245 0.000001368 0.000000520 30 6 -0.000000368 0.000000221 0.000000216 31 6 -0.000000465 -0.000000136 0.000000086 32 1 -0.000003045 0.000003182 0.000002311 33 1 -0.000002769 0.000000907 0.000001254 34 1 0.000000560 0.000000555 0.000000238 35 1 0.000000145 -0.000001780 -0.000000849 36 1 -0.000000062 -0.000003645 -0.000001650 37 1 -0.000000407 -0.000002617 -0.000001000 38 1 -0.000000097 -0.000001554 -0.000000631 39 1 0.000001920 0.000001638 0.000000134 40 1 0.000001641 0.000000558 -0.000000230 41 1 0.000001011 0.000002266 0.000000680 42 1 0.000000264 0.000001778 0.000000703 43 1 -0.000000756 -0.000000394 0.000000056 44 1 -0.000002043 -0.000000950 0.000000166 45 1 -0.000001564 -0.000000649 0.000000228 46 1 0.000002508 -0.000000170 -0.000000840 47 1 0.000002519 -0.000001748 -0.000001537 48 1 0.000002176 -0.000000599 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001384 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 0.000000062 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.55D-11 DEPred=-3.14D-11 R= 4.92D-01 Trust test= 4.92D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.30350808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495718D-03 Quartic linear search produced a step of -0.33729. 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 3.27779 -0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90322 0.00000 -0.00000 0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15901 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 -0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 -0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 -0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 -0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 -0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12111 -0.00000 -0.00000 0.00000 -0.00000 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 -0.00000 -0.00000 -0.00000 -0.00000 -3.11212 D5 1.22662 0.00000 -0.00001 0.00000 -0.00001 1.22661 D6 -0.89397 -0.00000 -0.00001 0.00000 -0.00001 -0.89397 D7 -2.99173 -0.00000 -0.00001 0.00000 -0.00001 -2.99174 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00000 0.00000 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07847 0.00000 -0.00000 -0.00000 -0.00000 -3.07848 D13 0.07126 -0.00000 -0.00000 -0.00000 -0.00000 0.07125 D14 -1.57554 0.00000 0.00000 -0.00000 0.00000 -1.57554 D15 2.56946 0.00000 0.00000 -0.00000 0.00000 2.56946 D16 0.51649 0.00000 0.00000 -0.00000 0.00000 0.51649 D17 1.48810 0.00000 0.00000 0.00000 0.00000 1.48811 D18 -0.65008 0.00000 0.00000 0.00000 0.00000 -0.65007 D19 -2.70305 -0.00000 0.00000 0.00000 0.00000 -2.70305 D20 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00127 D23 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 -0.00000 -0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D26 -0.00658 0.00000 -0.00000 0.00000 0.00000 -0.00658 D27 -3.12777 0.00000 0.00000 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0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 -0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 -0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.809481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.944634 6.662053 2 9 0 -2.015810 10.801274 2.890766 3 9 0 2.345744 9.537570 -0.061192 4 8 0 1.107311 8.410639 4.436701 5 7 0 1.135643 11.166849 5.059067 6 7 0 2.179997 10.896502 5.867478 7 7 0 2.709456 12.546103 4.417473 8 7 0 -0.482220 7.355788 6.490059 9 7 0 3.711447 4.228819 12.043200 10 6 0 3.096584 11.747762 5.447576 11 6 0 1.470243 12.146288 4.199426 12 6 0 -0.086478 10.391525 5.136530 13 6 0 -0.045268 9.172136 4.180293 14 6 0 -1.329632 8.305969 4.364295 15 6 0 -1.301516 7.077259 3.445369 16 6 0 -1.462136 7.859057 5.796986 17 6 0 -2.194845 7.254631 8.034007 18 6 0 -0.875711 7.013219 7.768945 19 6 0 2.937647 4.701817 11.323412 20 6 0 0.107757 6.425901 8.697058 21 6 0 -0.142614 6.375340 10.074518 22 6 0 0.779784 5.807964 10.939363 23 6 0 1.975770 5.288790 10.429596 24 6 0 2.242269 5.341773 9.057272 25 6 0 1.310325 5.908228 8.200326 26 6 0 0.058547 9.665423 2.742075 27 6 0 1.172722 9.356786 1.962738 28 6 0 1.261833 9.847914 0.669267 29 6 0 0.281018 10.645948 0.102852 30 6 0 -0.835394 10.960043 0.871432 31 6 0 -0.924256 10.467943 2.162700 32 1 0 4.075230 11.799016 5.903078 33 1 0 0.787081 12.529970 3.453929 34 1 0 0.981004 7.981523 5.302116 35 1 0 -2.195641 8.925351 4.117009 36 1 0 -2.751469 7.049445 8.936297 37 1 0 -1.056476 6.797118 10.478926 38 1 0 0.584936 5.771911 12.005124 39 1 0 3.171363 4.938462 8.670645 40 1 0 1.505962 5.946962 7.135026 41 1 0 1.964465 8.741308 2.369793 42 1 0 0.393640 11.009092 -0.911523 43 1 0 -1.635857 11.580334 0.485812 44 1 0 -0.933753 11.037851 4.901427 45 1 0 -0.172729 10.050793 6.169869 46 1 0 -0.412628 6.478403 3.654141 47 1 0 -2.188522 6.461722 3.609473 48 1 0 -1.281075 7.383853 2.397178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824974 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662370 4.225984 4.799452 0.000000 5 N 5.454542 3.842764 5.507808 2.825746 0.000000 6 N 5.983013 5.145355 6.084678 3.062237 1.348069 7 N 7.641314 5.263402 5.407587 4.435009 2.188806 8 N 2.555611 5.213269 7.461665 2.802784 4.380571 9 N 9.344183 12.639845 13.287749 9.062447 10.175909 10 C 7.256628 5.793935 5.982912 4.014407 2.081751 11 C 6.585823 3.959068 5.071961 3.760731 1.345452 12 C 4.073023 2.988925 5.801833 2.416362 1.449382 13 C 4.022401 2.863565 4.882691 1.405014 2.479047 14 C 2.842273 2.978031 5.883040 2.440264 3.839912 15 C 3.722941 3.832243 5.625976 2.926276 5.026779 16 C 1.734530 4.172446 7.185792 2.959168 4.270184 17 C 1.717148 6.250093 9.558296 5.018088 5.936992 18 C 2.539683 6.280590 8.835223 4.121772 5.351787 19 C 8.189206 11.526041 12.383217 8.033198 9.180734 20 C 3.984725 7.574065 9.560231 4.805095 6.063672 21 C 4.697106 8.643150 10.905239 6.122885 7.053172 22 C 6.072069 9.875647 11.720683 7.011833 7.963804 23 C 6.755771 10.156483 11.324559 6.812852 8.006246 24 C 6.293485 9.271633 10.038018 5.661779 7.151348 25 C 4.977499 7.949622 9.082780 4.524173 6.127896 26 C 5.240016 2.369646 3.620210 2.355027 2.963591 27 C 6.417387 3.621397 2.346265 2.649522 3.586775 28 C 7.575362 4.072701 1.343409 4.035245 4.585396 29 C 7.800295 3.615524 2.349150 4.945869 5.056262 30 C 6.866671 2.344419 3.607334 4.794238 4.632931 31 C 5.546909 1.353764 4.062536 3.678431 3.622237 32 H 8.060432 6.868063 6.608916 4.737078 3.123005 33 H 6.736566 3.340920 4.872368 4.247032 2.134494 34 H 4.172151 4.769329 5.748815 0.974185 3.198326 35 H 2.833384 2.248355 6.201319 3.358069 4.124227 36 H 2.453231 7.153031 10.636125 6.081890 6.862621 37 H 4.418210 8.633293 11.409613 6.617696 7.298959 38 H 6.771837 10.729860 12.762312 8.032234 8.812284 39 H 7.120625 9.730690 9.903455 5.851717 7.482009 40 H 4.918030 7.347174 8.085991 3.675538 5.629739 41 H 6.583251 4.511924 2.586328 2.261894 3.715157 42 H 8.832765 4.506222 2.588272 5.988722 6.018588 43 H 7.288750 2.556385 4.508353 5.760336 5.363473 44 H 4.097083 2.295555 6.134618 3.359190 2.079397 45 H 3.530494 3.835712 6.740343 2.707855 2.047267 46 H 4.207415 4.673344 5.547145 2.579952 5.133468 47 H 3.480986 4.402054 6.595013 3.917283 5.940507 48 H 4.618753 3.530188 4.882202 3.304290 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473439 6.435975 0.000000 9 N 9.216446 11.328411 7.629034 0.000000 10 C 1.319505 1.359532 5.760559 10.020719 0.000000 11 C 2.201843 1.320244 5.657561 11.368117 2.088464 12 C 2.434378 3.602291 3.347290 10.005262 3.473904 13 C 3.282047 4.362156 2.970702 10.018712 4.255712 14 C 4.613883 5.856261 2.477867 10.049936 5.710588 15 C 5.707378 6.851360 3.165274 10.352106 6.720544 16 C 4.743013 6.424456 1.301486 8.885932 6.002169 17 C 6.090675 8.070388 2.308050 7.753286 7.407906 18 C 5.294602 7.395849 1.381209 6.860332 6.601801 19 C 8.289474 10.453558 6.488479 1.157837 9.175841 20 C 5.682163 7.908259 2.466498 5.386131 6.914798 21 C 6.598076 8.843911 3.731616 4.830843 7.795120 22 C 7.319688 9.573986 4.876959 3.508104 8.414778 23 C 7.231947 9.452645 5.082731 2.596118 8.233776 24 C 6.405753 8.581862 4.250845 3.508976 7.402462 25 C 5.575068 7.767169 2.869436 4.832544 6.698396 26 C 3.972940 4.258239 4.435564 11.375907 4.570070 27 C 4.316518 4.308018 5.219143 11.591241 4.643501 28 C 5.381818 4.839926 6.567650 12.920572 5.459667 29 C 6.074522 5.303193 7.225240 13.982821 6.140641 30 C 5.835847 5.258894 6.684636 13.812731 6.084575 31 C 4.852364 4.754642 5.348545 12.571423 5.347476 32 H 2.099454 2.151859 6.391962 9.754041 1.080675 33 H 3.230116 2.150396 6.131995 12.297829 3.149647 34 H 3.202237 4.960396 1.985895 8.184150 4.322197 35 H 5.108404 6.104106 3.321250 10.944204 6.143619 36 H 6.966839 8.969655 3.350733 7.705716 8.273153 37 H 6.967435 9.163748 4.068531 5.637038 8.189704 38 H 8.153303 10.391136 5.836389 3.486783 9.220662 39 H 6.658738 8.728059 4.893576 3.488468 7.533945 40 H 5.153537 7.237551 2.520643 5.648570 6.247146 41 H 4.114015 4.384571 4.988238 10.816160 4.448955 42 H 7.011319 6.010292 8.300432 14.993491 6.949077 43 H 6.632548 5.939059 7.431598 14.704137 6.858799 44 H 3.263231 3.972658 4.035495 10.906224 4.128664 45 H 2.518330 4.195766 2.731548 9.136641 3.753641 46 H 5.580338 6.866373 2.969357 9.614829 6.580055 47 H 6.621920 7.852563 3.465342 10.532010 7.697609 48 H 6.029984 6.830428 4.170208 11.310405 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338071 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826346 3.914166 2.550839 1.534582 0.000000 16 C 5.434280 2.956692 2.519006 1.506616 2.483366 17 C 7.215622 4.762425 4.811302 3.914166 4.678151 18 C 6.677826 4.354933 4.269542 3.669999 4.344964 19 C 10.407911 8.932839 8.938998 8.923503 9.256176 20 C 7.403236 5.333035 5.288327 4.936961 5.476363 21 C 8.391772 6.365266 6.524832 6.143532 6.766192 22 C 9.277815 7.445288 7.594959 7.343105 7.880537 23 C 9.278785 7.635923 7.630122 7.537701 7.919511 24 C 8.396196 6.804063 6.609799 6.600680 6.860305 25 C 7.412568 5.606947 5.352700 5.237716 5.549591 26 C 3.204911 2.506327 1.524001 2.531157 3.007156 27 C 3.587843 3.567804 2.536758 3.624012 3.676451 28 C 4.217580 4.697861 3.806900 4.769330 4.685513 29 C 4.521858 5.053484 4.347885 5.121483 5.139298 30 C 4.218850 4.367511 3.843107 4.414575 4.681713 31 C 3.563527 3.090530 2.553902 3.112150 3.644764 32 H 3.131930 4.459646 5.181408 6.616779 7.566024 33 H 1.081521 2.857832 3.534891 4.811593 5.839038 34 H 4.335960 2.641031 1.931135 2.514719 3.078165 35 H 4.880568 2.763631 2.165413 1.093049 2.160093 36 H 8.138710 5.719257 5.869320 4.950119 5.679209 37 H 8.627285 6.511670 6.807058 6.303964 7.043397 38 H 10.116589 8.304771 8.554921 8.274618 8.861830 39 H 8.650917 7.269071 6.959452 7.081222 7.203097 40 H 6.859349 5.126791 4.640960 4.613292 4.772114 41 H 3.896883 3.818955 2.739077 3.875387 3.820020 42 H 5.345474 6.098430 5.430804 6.173394 6.108631 43 H 4.874330 5.044108 4.688131 5.085063 5.398930 44 H 2.738729 1.091277 2.188682 2.812189 4.235757 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997288 4.197187 2.769114 2.164535 1.091942 47 H 6.785934 4.711034 3.502245 2.169954 1.092060 48 H 5.787801 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024647 2.501997 3.721347 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939037 3.765012 2.455297 2.420997 25 C 4.155517 3.758548 2.487136 3.722536 1.400320 26 C 3.861077 6.236525 5.759900 10.323079 6.779289 27 C 4.887445 7.253956 6.587899 10.602166 7.421274 28 C 6.137512 8.538919 7.937885 11.949957 8.802698 29 C 6.574839 8.974083 8.561759 12.972715 9.575970 30 C 5.854059 8.178061 7.946995 12.753240 9.093317 31 C 4.505955 6.812637 6.585397 11.492656 7.752483 32 H 6.796835 8.031572 7.134223 9.002464 7.239996 33 H 5.689141 7.595934 7.198526 11.306356 8.075367 34 H 2.495762 4.251779 3.235776 7.130283 3.835121 35 H 2.120692 4.258424 4.328406 9.804138 5.703485 36 H 3.489000 1.079841 2.209636 6.601191 2.936190 37 H 4.817971 2.735477 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185233 5.879297 4.636430 2.673536 3.405709 40 H 3.775721 4.026679 2.685353 4.598117 2.150419 41 H 4.926014 7.182854 6.340641 9.870758 6.988760 42 H 7.640073 10.040854 9.639957 13.998118 10.649517 43 H 6.487422 8.717765 8.630202 13.626610 9.850530 44 H 3.344539 5.071111 4.942033 9.817075 6.063138 45 H 2.570081 3.922052 3.504009 8.052639 4.427776 46 H 2.756711 4.791874 4.175175 8.555602 5.069968 47 H 2.695440 4.495025 4.396456 9.427605 5.581909 48 H 3.437629 5.711875 5.399775 10.230767 6.521888 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039268 9.088219 9.051444 7.958914 6.743587 27 C 8.741859 9.660660 9.427681 8.221720 7.128744 28 C 10.123733 11.046649 10.796265 9.572105 8.499431 29 C 10.855951 11.877914 11.756401 10.590676 9.437931 30 C 10.305156 11.424359 11.464042 10.394468 9.156289 31 C 8.941880 10.082112 10.177197 9.156398 7.889061 32 H 8.037871 8.492164 8.202447 7.416514 6.900973 33 H 9.087134 10.060674 10.124604 9.229583 8.163917 34 H 5.159279 6.045115 5.876344 4.760280 3.578635 35 H 6.797748 8.069435 8.394879 7.546077 6.169952 36 H 2.925079 4.245386 5.260859 5.279034 4.282779 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330688 9.134852 8.768149 7.507090 6.515317 42 H 11.935339 12.947754 12.800233 11.615197 10.482600 43 H 11.012039 12.183280 12.308786 11.288465 10.018308 44 H 7.008978 8.169737 8.489857 7.733270 6.498588 45 H 5.362475 6.454220 6.740771 6.028614 4.845931 46 H 6.426878 7.412544 7.281924 6.126519 4.895045 47 H 6.781593 7.935083 8.076582 7.110887 5.798640 48 H 7.826541 8.927458 8.917178 7.806466 6.524519 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254181 7.026253 7.080648 33 H 3.040252 3.527247 3.895274 3.877545 3.430218 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020733 4.064975 36 H 7.287518 8.327882 9.606341 10.008025 9.165488 37 H 8.326423 9.167698 10.531444 11.147434 10.472954 38 H 10.061839 10.679248 12.065390 12.865173 12.364998 39 H 8.196446 8.277208 9.579722 10.692828 10.636789 40 H 5.934643 6.204072 7.555334 8.545902 8.357365 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348279 3.695845 4.802801 5.519170 5.292192 47 H 4.008167 4.731923 5.658273 5.991892 5.437161 48 H 2.668165 3.178415 3.940007 4.283145 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974543 4.164679 0.000000 34 H 4.434888 4.950621 4.913428 0.000000 35 H 2.795592 7.125435 4.725420 3.519427 0.000000 36 H 7.804258 8.852269 8.521376 5.292201 5.201298 37 H 9.091317 8.502457 9.252831 5.688014 6.804488 38 H 11.009255 9.259758 10.901154 7.068916 8.938576 39 H 9.471146 7.452758 9.514721 5.040325 8.089228 40 H 7.146276 6.508868 7.576494 2.788293 5.628596 41 H 3.371775 5.127281 4.112851 3.184805 4.515874 42 H 3.388295 7.785683 4.639508 6.936892 6.027644 43 H 2.134419 7.874713 3.947424 6.557148 4.532978 44 H 2.797411 5.164552 2.698693 3.628772 2.582698 45 H 4.098318 4.601372 3.800511 2.523088 3.094031 46 H 4.289824 7.314883 6.172589 2.630096 3.062831 47 H 4.443121 8.542946 6.760329 3.901376 2.515375 48 H 3.113504 7.776568 5.645929 3.729997 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869272 10.176445 7.457813 5.543108 42 H 11.070233 12.230531 13.939312 11.678452 9.571278 43 H 9.653198 11.094015 13.090617 11.585133 9.263798 44 H 5.957486 7.007665 8.972127 8.262053 6.071106 45 H 4.828158 5.471323 7.275513 6.600966 4.537726 46 H 5.804949 6.862493 8.439975 6.354662 4.009985 47 H 5.388634 6.970180 8.868758 7.527560 5.132614 48 H 6.710735 8.106131 9.919324 8.072207 5.681500 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962649 4.503875 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524324 6.482476 6.128972 4.755613 4.375890 47 H 4.897001 6.912709 6.021867 4.917778 4.847730 48 H 3.518091 5.185993 4.624893 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116632398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000011 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2965 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2409 569. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 -0.000003264 -0.000001452 2 9 -0.000001061 -0.000001368 -0.000000284 3 9 0.000001233 0.000003280 0.000001072 4 8 0.000000459 0.000000943 0.000000315 5 7 -0.000002285 0.000000773 0.000000957 6 7 -0.000002235 0.000001600 0.000001514 7 7 -0.000003217 0.000002368 0.000002045 8 7 0.000000583 -0.000000974 -0.000000759 9 7 0.000001207 0.000001190 0.000000101 10 6 -0.000002757 0.000002426 0.000001845 11 6 -0.000002648 0.000001403 0.000001392 12 6 -0.000001542 -0.000000297 0.000000327 13 6 -0.000000086 -0.000000046 0.000000036 14 6 0.000000638 -0.000001165 -0.000000678 15 6 0.000002021 -0.000000935 -0.000001056 16 6 0.000000494 -0.000001654 -0.000000880 17 6 0.000000134 -0.000002893 -0.000001298 18 6 0.000000421 -0.000001712 -0.000000800 19 6 0.000001278 0.000000635 0.000000154 20 6 0.000000607 -0.000001075 -0.000000674 21 6 0.000000136 -0.000001643 -0.000000767 22 6 0.000000158 -0.000001014 -0.000000536 23 6 0.000000852 0.000000136 -0.000000277 24 6 0.000001390 0.000000712 -0.000000276 25 6 0.000001236 0.000000099 -0.000000333 26 6 0.000000085 0.000000470 0.000000179 27 6 0.000000573 0.000001708 0.000000605 28 6 0.000000709 0.000002116 0.000000687 29 6 0.000000213 0.000001397 0.000000551 30 6 -0.000000396 0.000000206 0.000000208 31 6 -0.000000364 -0.000000271 0.000000022 32 1 -0.000003076 0.000003185 0.000002353 33 1 -0.000002737 0.000000928 0.000001279 34 1 0.000000575 0.000000646 0.000000080 35 1 0.000000187 -0.000001852 -0.000000846 36 1 -0.000000052 -0.000003661 -0.000001589 37 1 -0.000000402 -0.000002562 -0.000000997 38 1 -0.000000086 -0.000001530 -0.000000630 39 1 0.000001936 0.000001587 0.000000129 40 1 0.000001624 0.000000553 -0.000000236 41 1 0.000001009 0.000002294 0.000000694 42 1 0.000000275 0.000001775 0.000000693 43 1 -0.000000787 -0.000000400 0.000000058 44 1 -0.000001983 -0.000000973 0.000000200 45 1 -0.000001625 -0.000000640 0.000000196 46 1 0.000002498 -0.000000156 -0.000000855 47 1 0.000002550 -0.000001732 -0.000001534 48 1 0.000002193 -0.000000610 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000059 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= 2.27D-12 DEPred=-1.81D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.59712567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.224944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963099 7.944668 6.662066 2 9 0 -2.015819 10.801254 2.890748 3 9 0 2.345764 9.537577 -0.061178 4 8 0 1.107317 8.410659 4.436715 5 7 0 1.135621 11.166871 5.059070 6 7 0 2.179971 10.896534 5.867489 7 7 0 2.709431 12.546129 4.417478 8 7 0 -0.482217 7.355783 6.490057 9 7 0 3.711435 4.228762 12.043178 10 6 0 3.096557 11.747794 5.447585 11 6 0 1.470221 12.146307 4.199426 12 6 0 -0.086495 10.391537 5.136527 13 6 0 -0.045267 9.172144 4.180295 14 6 0 -1.329624 8.305966 4.364295 15 6 0 -1.301491 7.077251 3.445377 16 6 0 -1.462131 7.859062 5.796988 17 6 0 -2.194832 7.254664 8.034020 18 6 0 -0.875704 7.013230 7.768948 19 6 0 2.937638 4.701772 11.323396 20 6 0 0.107761 6.425899 8.697058 21 6 0 -0.142586 6.375379 10.074523 22 6 0 0.779808 5.807988 10.939364 23 6 0 1.975765 5.288761 10.429586 24 6 0 2.242241 5.341705 9.057255 25 6 0 1.310301 5.908174 8.200314 26 6 0 0.058551 9.665424 2.742075 27 6 0 1.172733 9.356794 1.962747 28 6 0 1.261846 9.847914 0.669273 29 6 0 0.281026 10.645935 0.102848 30 6 0 -0.835394 10.960023 0.871419 31 6 0 -0.924258 10.467930 2.162690 32 1 0 4.075201 11.799056 5.903093 33 1 0 0.787062 12.529983 3.453923 34 1 0 0.981007 7.981539 5.302126 35 1 0 -2.195639 8.925337 4.117001 36 1 0 -2.751451 7.049490 8.936315 37 1 0 -1.056426 6.797200 10.478938 38 1 0 0.584978 5.771966 12.005129 39 1 0 3.171314 4.938352 8.670620 40 1 0 1.505919 5.946878 7.135010 41 1 0 1.964480 8.741327 2.369810 42 1 0 0.393650 11.009074 -0.911529 43 1 0 -1.635861 11.580303 0.485792 44 1 0 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6.250087 9.558292 5.018080 5.936970 18 C 2.539682 6.280592 8.835218 4.121767 5.351785 19 C 8.189205 11.526056 12.383209 8.033200 9.180771 20 C 3.984725 7.574071 9.560225 4.805092 6.063684 21 C 4.697108 8.643147 10.905220 6.122867 7.053154 22 C 6.072070 9.875649 11.720665 7.011819 7.963798 23 C 6.755770 10.156495 11.324552 6.812852 8.006276 24 C 6.293482 9.271654 10.038023 5.661796 7.151409 25 C 4.977496 7.949642 9.082786 4.524192 6.127954 26 C 5.240009 2.369647 3.620210 2.355026 2.963594 27 C 6.417383 3.621397 2.346265 2.649522 3.586778 28 C 7.575359 4.072701 1.343409 4.035245 4.585401 29 C 7.800290 3.615523 2.349150 4.945869 5.056268 30 C 6.866664 2.344419 3.607334 4.794238 4.632937 31 C 5.546900 1.353765 4.062536 3.678430 3.622242 32 H 8.060397 6.868068 6.608916 4.737070 3.123005 33 H 6.736541 3.340929 4.872369 4.247031 2.134494 34 H 4.172142 4.769330 5.748813 0.974185 3.198331 35 H 2.833383 2.248354 6.201319 3.358069 4.124228 36 H 2.453232 7.153025 10.636121 6.081881 6.862593 37 H 4.418213 8.633280 11.409585 6.617666 7.298909 38 H 6.771840 10.729857 12.762287 8.032212 8.812261 39 H 7.120621 9.730719 9.903470 5.851748 7.482098 40 H 4.918024 7.347201 8.086012 3.675581 5.629829 41 H 6.583248 4.511924 2.586329 2.261894 3.715157 42 H 8.832761 4.506222 2.588271 5.988722 6.018594 43 H 7.288742 2.556384 4.508353 5.760336 5.363480 44 H 4.097055 2.295556 6.134616 3.359190 2.079397 45 H 3.530457 3.835711 6.740345 2.707857 2.047267 46 H 4.207433 4.673343 5.547145 2.579950 5.133466 47 H 3.481016 4.402054 6.595013 3.917281 5.940507 48 H 4.618770 3.530188 4.882203 3.304290 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473450 6.435984 0.000000 9 N 9.216491 11.328456 7.629032 0.000000 10 C 1.319505 1.359532 5.760567 10.020767 0.000000 11 C 2.201843 1.320244 5.657572 11.368158 2.088465 12 C 2.434378 3.602290 3.347304 10.005294 3.473904 13 C 3.282047 4.362154 2.970706 10.018721 4.255709 14 C 4.613881 5.856260 2.477864 10.049932 5.710585 15 C 5.707376 6.851358 3.165259 10.352077 6.720539 16 C 4.743007 6.424451 1.301486 8.885930 6.002163 17 C 6.090647 8.070364 2.308051 7.753285 7.407879 18 C 5.294597 7.395845 1.381209 6.860331 6.601794 19 C 8.289515 10.453598 6.488478 1.157837 9.175883 20 C 5.682174 7.908268 2.466497 5.386131 6.914806 21 C 6.598049 8.843886 3.731613 4.830844 7.795091 22 C 7.319677 9.573974 4.876957 3.508105 8.414764 23 C 7.231981 9.452677 5.082730 2.596118 8.233809 24 C 6.405827 8.581931 4.250846 3.508975 7.402537 25 C 5.575136 7.767230 2.869438 4.832543 6.698462 26 C 3.972942 4.258239 4.435565 11.375912 4.570069 27 C 4.316520 4.308017 5.219142 11.591239 4.643499 28 C 5.381822 4.839928 6.567648 12.920569 5.459669 29 C 6.074528 5.303199 7.225239 13.982822 6.140646 30 C 5.835853 5.258902 6.684637 13.812738 6.084581 31 C 4.852368 4.754648 5.348548 12.571433 5.347480 32 H 2.099454 2.151859 6.391968 9.754093 1.080675 33 H 3.230116 2.150396 6.132008 12.297867 3.149647 34 H 3.202241 4.960396 1.985894 8.184153 4.322197 35 H 5.108404 6.104107 3.321251 10.944205 6.143619 36 H 6.966805 8.969624 3.350734 7.705713 8.273119 37 H 6.967372 9.163687 4.068526 5.637040 8.189638 38 H 8.153271 10.391104 5.836386 3.486784 9.220626 39 H 6.658847 8.728163 4.893579 3.488466 7.534059 40 H 5.153645 7.237647 2.520647 5.648570 6.247252 41 H 4.114014 4.384565 4.988235 10.816153 4.448949 42 H 7.011326 6.010299 8.300431 14.993491 6.949083 43 H 6.632555 5.939069 7.431599 14.704147 6.858807 44 H 3.263231 3.972659 4.035510 10.906261 4.128666 45 H 2.518331 4.195767 2.731567 9.136681 3.753642 46 H 5.580334 6.866367 2.969338 9.614792 6.580047 47 H 6.621917 7.852562 3.465324 10.531972 7.697604 48 H 6.029984 6.830429 4.170195 11.310376 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826346 3.914166 2.550839 1.534582 0.000000 16 C 5.434277 2.956690 2.519004 1.506616 2.483366 17 C 7.215601 4.762408 4.811294 3.914167 4.678159 18 C 6.677824 4.354935 4.269539 3.669997 4.344958 19 C 10.407947 8.932870 8.939007 8.923499 9.256149 20 C 7.403247 5.333048 5.288329 4.936959 5.476349 21 C 8.391753 6.365256 6.524821 6.143527 6.766185 22 C 9.277808 7.445289 7.594952 7.343101 7.880525 23 C 9.278815 7.635949 7.630129 7.537697 7.919487 24 C 8.396257 6.804112 6.609819 6.600678 6.860272 25 C 7.412623 5.606994 5.352721 5.237715 5.549561 26 C 3.204912 2.506327 1.524002 2.531157 3.007156 27 C 3.587843 3.567804 2.536758 3.624012 3.676452 28 C 4.217583 4.697862 3.806900 4.769330 4.685513 29 C 4.521864 5.053485 4.347885 5.121483 5.139297 30 C 4.218858 4.367513 3.843107 4.414574 4.681712 31 C 3.563533 3.090532 2.553902 3.112149 3.644763 32 H 3.131930 4.459646 5.181405 6.616775 7.566018 33 H 1.081521 2.857832 3.534893 4.811596 5.839042 34 H 4.335962 2.641037 1.931136 2.514717 3.078158 35 H 4.880571 2.763632 2.165414 1.093049 2.160093 36 H 8.138684 5.719236 5.869311 4.950120 5.679221 37 H 8.627234 6.511635 6.807033 6.303957 7.043399 38 H 10.116565 8.304759 8.554908 8.274612 8.861822 39 H 8.651006 7.269138 6.959483 7.081222 7.203057 40 H 6.859435 5.126862 4.640998 4.613292 4.772073 41 H 3.896880 3.818954 2.739077 3.875388 3.820021 42 H 5.345480 6.098431 5.430804 6.173393 6.108631 43 H 4.874340 5.044109 4.688131 5.085062 5.398929 44 H 2.738730 1.091277 2.188682 2.812190 4.235758 45 H 3.312568 1.091479 2.178692 2.764583 4.187952 46 H 5.997286 4.197186 2.769113 2.164535 1.091942 47 H 6.785935 4.711034 3.502245 2.169953 1.092060 48 H 5.787803 4.239954 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024650 2.501997 3.721348 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539747 4.939033 3.765012 2.455297 2.420997 25 C 4.155517 3.758544 2.487136 3.722536 1.400321 26 C 3.861076 6.236520 5.759898 10.323083 6.779289 27 C 4.887444 7.253951 6.587895 10.602164 7.421271 28 C 6.137511 8.538915 7.937881 11.949954 8.802695 29 C 6.574838 8.974079 8.561756 12.972716 9.575969 30 C 5.854057 8.178056 7.946994 12.753247 9.093318 31 C 4.505954 6.812632 6.585396 11.492665 7.752486 32 H 6.796827 8.031542 7.134214 9.002509 7.240003 33 H 5.689141 7.595918 7.198527 11.306391 8.075379 34 H 2.495759 4.251770 3.235770 7.130285 3.835119 35 H 2.120692 4.258425 4.328406 9.804140 5.703487 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735483 2.724587 4.588733 2.160623 38 H 6.862043 5.069068 4.649683 2.673029 3.405686 39 H 6.185233 5.879293 4.636429 2.673536 3.405709 40 H 3.775721 4.026672 2.685351 4.598118 2.150419 41 H 4.926013 7.182849 6.340636 9.870752 6.988754 42 H 7.640072 10.040850 9.639954 13.998118 10.649515 43 H 6.487421 8.717761 8.630201 13.626619 9.850533 44 H 3.344539 5.071097 4.942038 9.817109 6.063155 45 H 2.570077 3.922028 3.504012 8.052676 4.427794 46 H 2.756711 4.791882 4.175166 8.555567 5.069949 47 H 2.695440 4.495039 4.396449 9.427569 5.581890 48 H 3.437629 5.711883 5.399769 10.230741 6.521875 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039256 9.088210 9.051448 7.958929 6.743603 27 C 8.741843 9.660645 9.427678 8.221730 7.128755 28 C 10.123718 11.046635 10.796262 9.572113 8.499440 29 C 10.855939 11.877904 11.756401 10.590687 9.437942 30 C 10.305147 11.424353 11.464047 10.394482 9.156303 31 C 8.941872 10.082108 10.177204 9.156415 7.889077 32 H 8.037837 8.492145 8.202482 7.416594 6.901042 33 H 9.087119 10.060670 10.124632 9.229638 8.163967 34 H 5.159262 6.045101 5.876345 4.760297 3.578655 35 H 6.797748 8.069435 8.394881 7.546079 6.169954 36 H 2.925085 4.245388 5.260856 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330669 9.134833 8.768143 7.507097 6.515327 42 H 11.935326 12.947744 12.800232 11.615206 10.482610 43 H 11.012033 12.183277 12.308793 11.288480 10.018322 44 H 7.008974 8.169744 8.489887 7.733319 6.498634 45 H 5.362466 6.454224 6.740804 6.028671 4.845988 46 H 6.426867 7.412525 7.281893 6.126478 4.895007 47 H 6.781589 7.935070 8.076550 7.110840 5.798595 48 H 7.826533 8.927445 8.917155 7.806435 6.524492 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469488 6.254182 7.026258 7.080654 33 H 3.040255 3.527248 3.895277 3.877552 3.430228 34 H 3.200040 3.616565 5.002555 5.884002 5.639313 35 H 2.742174 4.021554 4.969122 5.020732 4.064974 36 H 7.287512 8.327876 9.606337 10.008020 9.165483 37 H 8.326400 9.167671 10.531419 11.147412 10.472935 38 H 10.061824 10.679227 12.065370 12.865157 12.364986 39 H 8.196472 8.277229 9.579741 10.692848 10.636812 40 H 5.934672 6.204099 7.555356 8.545923 8.357388 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987367 4.914032 4.965438 4.031946 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348278 3.695844 4.802800 5.519168 5.292191 47 H 4.008168 4.731924 5.658274 5.991892 5.437161 48 H 2.668166 3.178416 3.940007 4.283145 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384129 0.000000 33 H 2.974552 4.164678 0.000000 34 H 4.434889 4.950619 4.913432 0.000000 35 H 2.795592 7.125434 4.725425 3.519426 0.000000 36 H 7.804252 8.852231 8.521355 5.292191 5.201299 37 H 9.091299 8.502383 9.252788 5.687985 6.804485 38 H 11.009245 9.259715 10.901135 7.068896 8.938576 39 H 9.471172 7.452884 9.514801 5.040355 8.089232 40 H 7.146302 6.508980 7.576571 2.788340 5.628599 41 H 3.371774 5.127274 4.112849 3.184804 4.515874 42 H 3.388295 7.785690 4.639516 6.936892 6.027643 43 H 2.134418 7.874722 3.947436 6.557148 4.532977 44 H 2.797411 5.164553 2.698694 3.628777 2.582700 45 H 4.098318 4.601373 3.800512 2.523096 3.094029 46 H 4.289823 7.314874 6.172590 2.630086 3.062831 47 H 4.443121 8.542940 6.760334 3.901368 2.515375 48 H 3.113504 7.776564 5.645934 3.729991 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305743 0.000000 38 H 4.709719 2.464664 0.000000 39 H 6.293381 4.959749 4.301511 0.000000 40 H 4.752437 4.297734 4.959515 2.479670 0.000000 41 H 8.259619 8.869243 10.176419 7.457833 5.543136 42 H 11.070230 12.230509 13.939295 11.678470 9.571298 43 H 9.653194 11.093999 13.090609 11.585157 9.263820 44 H 5.957469 7.007637 8.972122 8.262118 6.071169 45 H 4.828130 5.471285 7.275503 6.601043 4.537807 46 H 5.804960 6.862491 8.439962 6.354612 4.009933 47 H 5.388653 6.970192 8.868754 7.527500 5.132551 48 H 6.710745 8.106131 9.919314 8.072170 5.681464 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481398 5.962649 4.503876 0.000000 45 H 4.552245 7.168350 6.065373 1.778309 0.000000 46 H 3.524324 6.482475 6.128970 4.755613 4.375888 47 H 4.897002 6.912709 6.021867 4.917780 4.847727 48 H 3.518093 5.185993 4.624892 4.443377 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722585 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115052753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2727. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2038 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000105 -0.000003240 -0.000001446 2 9 -0.000000925 -0.000001433 -0.000000317 3 9 0.000001281 0.000003259 0.000001029 4 8 0.000000587 0.000001056 0.000000042 5 7 -0.000001796 0.000000853 0.000001090 6 7 -0.000002247 0.000001185 0.000000899 7 7 -0.000002960 0.000002159 0.000001682 8 7 0.000000505 -0.000000941 -0.000000372 9 7 0.000001219 0.000001237 0.000000162 10 6 -0.000003179 0.000002779 0.000002468 11 6 -0.000002827 0.000001462 0.000001585 12 6 -0.000001799 -0.000000231 0.000000434 13 6 0.000000048 -0.000000009 -0.000000142 14 6 0.000000495 -0.000001265 -0.000000743 15 6 0.000002111 -0.000000863 -0.000001052 16 6 0.000000651 -0.000001686 -0.000000941 17 6 0.000000297 -0.000003008 -0.000001491 18 6 0.000000454 -0.000001764 -0.000000690 19 6 0.000001136 0.000000680 -0.000000017 20 6 0.000000664 -0.000001078 -0.000000768 21 6 0.000000138 -0.000001722 -0.000000857 22 6 0.000000303 -0.000001104 -0.000000587 23 6 0.000000916 0.000000134 -0.000000392 24 6 0.000001499 0.000000657 0.000000093 25 6 0.000001040 0.000000263 -0.000000242 26 6 -0.000000050 0.000000490 0.000000337 27 6 0.000000702 0.000001692 0.000000449 28 6 0.000000642 0.000002117 0.000000837 29 6 0.000000240 0.000001372 0.000000533 30 6 -0.000000363 0.000000222 0.000000194 31 6 -0.000000566 -0.000000086 0.000000145 32 1 -0.000003039 0.000003190 0.000002289 33 1 -0.000002798 0.000000887 0.000001238 34 1 0.000000501 0.000000534 0.000000275 35 1 0.000000148 -0.000001765 -0.000000859 36 1 -0.000000077 -0.000003615 -0.000001647 37 1 -0.000000424 -0.000002630 -0.000000995 38 1 -0.000000107 -0.000001562 -0.000000643 39 1 0.000001896 0.000001668 0.000000133 40 1 0.000001664 0.000000573 -0.000000239 41 1 0.000001022 0.000002251 0.000000667 42 1 0.000000252 0.000001781 0.000000701 43 1 -0.000000733 -0.000000398 0.000000043 44 1 -0.000002037 -0.000000944 0.000000168 45 1 -0.000001539 -0.000000654 0.000000227 46 1 0.000002499 -0.000000181 -0.000000830 47 1 0.000002500 -0.000001746 -0.000001531 48 1 0.000002160 -0.000000581 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000078 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= 3.87D-11 DEPred=-2.22D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.19697042D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 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0.01251 D29 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94356 -0.00000 0.00000 0.00001 0.00001 0.94356 D31 3.07107 -0.00000 0.00000 0.00001 0.00001 3.07108 D32 -1.09656 0.00000 0.00000 0.00001 0.00001 -1.09656 D33 3.06495 -0.00000 0.00000 0.00000 0.00000 3.06496 D34 -1.09072 -0.00000 0.00000 0.00000 0.00000 -1.09071 D35 1.02483 0.00000 0.00000 0.00000 0.00000 1.02484 D36 -1.11305 0.00000 0.00000 0.00001 0.00001 -1.11305 D37 1.01446 0.00000 0.00000 0.00001 0.00001 1.01447 D38 3.13001 0.00000 0.00000 0.00001 0.00001 3.13002 D39 -1.00748 0.00000 0.00000 -0.00000 -0.00000 -1.00749 D40 1.11562 0.00000 0.00000 -0.00000 -0.00000 1.11561 D41 -3.10290 0.00000 0.00000 -0.00000 -0.00000 -3.10291 D42 -3.12397 0.00000 0.00000 -0.00001 -0.00001 -3.12397 D43 -1.00087 0.00000 0.00000 -0.00000 -0.00000 -1.00087 D44 1.06379 0.00000 0.00000 -0.00000 -0.00000 1.06379 D45 1.05501 0.00000 0.00000 -0.00000 -0.00000 1.05501 D46 -3.10508 0.00000 0.00000 -0.00000 -0.00000 -3.10508 D47 -1.04042 0.00000 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0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000046 0.000004 NO Predicted change in Energy=-3.851120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.944607 6.662043 2 9 0 -2.015806 10.801279 2.890774 3 9 0 2.345741 9.537574 -0.061194 4 8 0 1.107309 8.410627 4.436695 5 7 0 1.135653 11.166838 5.059065 6 7 0 2.180010 10.896487 5.867471 7 7 0 2.709464 12.546095 4.417473 8 7 0 -0.482220 7.355791 6.490060 9 7 0 3.711453 4.228847 12.043212 10 6 0 3.096594 11.747751 5.447572 11 6 0 1.470250 12.146282 4.199429 12 6 0 -0.086470 10.391517 5.136532 13 6 0 -0.045267 9.172131 4.180291 14 6 0 -1.329635 8.305971 4.364294 15 6 0 -1.301532 7.077265 3.445363 16 6 0 -1.462138 7.859052 5.796983 17 6 0 -2.194853 7.254606 8.033998 18 6 0 -0.875714 7.013211 7.768942 19 6 0 2.937652 4.701839 11.323421 20 6 0 0.107756 6.425900 8.697058 21 6 0 -0.142618 6.375338 10.074517 22 6 0 0.779782 5.807969 10.939366 23 6 0 1.975773 5.288804 10.429602 24 6 0 2.242276 5.341789 9.057279 25 6 0 1.310330 5.908238 8.200330 26 6 0 0.058547 9.665422 2.742075 27 6 0 1.172720 9.356785 1.962736 28 6 0 1.261831 9.847918 0.669267 29 6 0 0.281018 10.645957 0.102856 30 6 0 -0.835393 10.960052 0.871438 31 6 0 -0.924255 10.467948 2.162705 32 1 0 4.075242 11.799003 5.903070 33 1 0 0.787085 12.529967 3.453935 34 1 0 0.981004 7.981516 5.302112 35 1 0 -2.195642 8.925359 4.117015 36 1 0 -2.751478 7.049410 8.936284 37 1 0 -1.056485 6.797109 10.478922 38 1 0 0.584931 5.771915 12.005126 39 1 0 3.171373 4.938485 8.670654 40 1 0 1.505970 5.946973 7.135031 41 1 0 1.964462 8.741304 2.369788 42 1 0 0.393640 11.009104 -0.911517 43 1 0 -1.635853 11.580347 0.485821 44 1 0 -0.933744 11.037846 4.901432 45 1 0 -0.172718 10.050784 6.169870 46 1 0 -0.412646 6.478403 3.654125 47 1 0 -2.188540 6.461731 3.609468 48 1 0 -1.281096 7.383864 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824982 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454563 3.842762 5.507801 2.825748 0.000000 6 N 5.983037 5.145354 6.084668 3.062239 1.348069 7 N 7.641335 5.263399 5.407583 4.435017 2.188806 8 N 2.555611 5.213265 7.461667 2.802782 4.380564 9 N 9.344184 12.639837 13.287754 9.062447 10.175891 10 C 7.256651 5.793933 5.982906 4.014415 2.081750 11 C 6.585842 3.959065 5.071958 3.760737 1.345452 12 C 4.073042 2.988925 5.801830 2.416363 1.449383 13 C 4.022409 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978029 5.883043 2.440265 3.839911 15 C 3.722928 3.832236 5.625981 2.926279 5.026780 16 C 1.734530 4.172446 7.185794 2.959169 4.270187 17 C 1.717148 6.250097 9.558299 5.018092 5.937007 18 C 2.539683 6.280589 8.835226 4.121774 5.351789 19 C 8.189207 11.526034 12.383221 8.033198 9.180718 20 C 3.984726 7.574061 9.560234 4.805095 6.063667 21 C 4.697107 8.643145 10.905242 6.122888 7.053170 22 C 6.072069 9.875641 11.720687 7.011835 7.963797 23 C 6.755772 10.156476 11.324563 6.812851 8.006232 24 C 6.293485 9.271627 10.038021 5.661776 7.151330 25 C 4.977499 7.949618 9.082783 4.524170 6.127882 26 C 5.240022 2.369646 3.620210 2.355026 2.963588 27 C 6.417391 3.621397 2.346265 2.649522 3.586770 28 C 7.575366 4.072701 1.343409 4.035244 4.585390 29 C 7.800299 3.615524 2.349150 4.945869 5.056256 30 C 6.866676 2.344419 3.607334 4.794238 4.632926 31 C 5.546915 1.353764 4.062536 3.678430 3.622233 32 H 8.060457 6.868061 6.608910 4.737086 3.123005 33 H 6.736581 3.340915 4.872367 4.247037 2.134493 34 H 4.172157 4.769328 5.748815 0.974185 3.198323 35 H 2.833384 2.248352 6.201323 3.358069 4.124223 36 H 2.453230 7.153036 10.636128 6.081895 6.862640 37 H 4.418210 8.633289 11.409617 6.617700 7.298962 38 H 6.771838 10.729853 12.762316 8.032237 8.812278 39 H 7.120625 9.730684 9.903457 5.851713 7.481986 40 H 4.918031 7.347171 8.085993 3.675532 5.629721 41 H 6.583255 4.511924 2.586328 2.261894 3.715152 42 H 8.832769 4.506222 2.588272 5.988721 6.018581 43 H 7.288756 2.556385 4.508353 5.760336 5.363469 44 H 4.097103 2.295555 6.134615 3.359191 2.079397 45 H 3.530519 3.835713 6.740340 2.707856 2.047267 46 H 4.207403 4.673338 5.547146 2.579955 5.133470 47 H 3.480964 4.402049 6.595019 3.917285 5.940507 48 H 4.618740 3.530179 4.882211 3.304295 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473434 6.435971 0.000000 9 N 9.216426 11.328393 7.629035 0.000000 10 C 1.319505 1.359532 5.760556 10.020700 0.000000 11 C 2.201843 1.320244 5.657556 11.368100 2.088464 12 C 2.434378 3.602291 3.347281 10.005246 3.473905 13 C 3.282048 4.362159 2.970698 10.018709 4.255715 14 C 4.613884 5.856262 2.477868 10.049939 5.710591 15 C 5.707381 6.851364 3.165285 10.352126 6.720550 16 C 4.743018 6.424460 1.301486 8.885933 6.002175 17 C 6.090694 8.070405 2.308050 7.753287 7.407926 18 C 5.294608 7.395854 1.381209 6.860332 6.601807 19 C 8.289456 10.453543 6.488480 1.157837 9.175824 20 C 5.682160 7.908256 2.466498 5.386132 6.914796 21 C 6.598077 8.843911 3.731615 4.830843 7.795123 22 C 7.319684 9.573980 4.876959 3.508104 8.414774 23 C 7.231933 9.452633 5.082731 2.596118 8.233763 24 C 6.405733 8.581846 4.250847 3.508977 7.402445 25 C 5.575052 7.767158 2.869437 4.832545 6.698383 26 C 3.972937 4.258239 4.435562 11.375905 4.570070 27 C 4.316511 4.308017 5.219144 11.591243 4.643499 28 C 5.381809 4.839922 6.567651 12.920574 5.459662 29 C 6.074514 5.303187 7.225240 13.982821 6.140635 30 C 5.835841 5.258888 6.684634 13.812728 6.084570 31 C 4.852360 4.754638 5.348543 12.571419 5.347473 32 H 2.099455 2.151859 6.391960 9.754022 1.080675 33 H 3.230116 2.150396 6.131989 12.297812 3.149647 34 H 3.202234 4.960398 1.985895 8.184149 4.322199 35 H 5.108402 6.104103 3.321249 10.944203 6.143618 36 H 6.966863 8.969676 3.350733 7.705716 8.273178 37 H 6.967444 9.163754 4.068529 5.637038 8.189714 38 H 8.153301 10.391133 5.836388 3.486782 9.220661 39 H 6.658710 8.728038 4.893578 3.488469 7.533920 40 H 5.153516 7.237536 2.520646 5.648571 6.247130 41 H 4.114008 4.384573 4.988240 10.816163 4.448955 42 H 7.011311 6.010284 8.300432 14.993491 6.949070 43 H 6.632543 5.939052 7.431596 14.704132 6.858793 44 H 3.263231 3.972656 4.035485 10.906206 4.128663 45 H 2.518330 4.195765 2.731538 9.136622 3.753640 46 H 5.580343 6.866379 2.969373 9.614856 6.580064 47 H 6.621923 7.852567 3.465354 10.532033 7.697615 48 H 6.029987 6.830433 4.170218 11.310427 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956694 2.519007 1.506616 2.483366 17 C 7.215636 4.762436 4.811307 3.914166 4.678146 18 C 6.677828 4.354933 4.269542 3.670000 4.344970 19 C 10.407895 8.932825 8.938995 8.923506 9.256195 20 C 7.403231 5.333028 5.288325 4.936963 5.476374 21 C 8.391770 6.365261 6.524831 6.143533 6.766200 22 C 9.277807 7.445280 7.594957 7.343107 7.880550 23 C 9.278772 7.635910 7.630119 7.537703 7.919528 24 C 8.396181 6.804048 6.609794 6.600684 6.860325 25 C 7.412556 5.606934 5.352696 5.237720 5.549609 26 C 3.204911 2.506326 1.524001 2.531157 3.007156 27 C 3.587842 3.567802 2.536758 3.624014 3.676454 28 C 4.217577 4.697858 3.806900 4.769332 4.685515 29 C 4.521853 5.053482 4.347885 5.121484 5.139298 30 C 4.218845 4.367510 3.843107 4.414575 4.681710 31 C 3.563524 3.090529 2.553902 3.112149 3.644760 32 H 3.131930 4.459647 5.181411 6.616782 7.566032 33 H 1.081521 2.857831 3.534893 4.811591 5.839037 34 H 4.335960 2.641027 1.931134 2.514722 3.078175 35 H 4.880564 2.763628 2.165413 1.093049 2.160093 36 H 8.138728 5.719271 5.869326 4.950118 5.679202 37 H 8.627287 6.511669 6.807059 6.303963 7.043401 38 H 10.116583 8.304763 8.554920 8.274618 8.861841 39 H 8.650897 7.269053 6.959446 7.081227 7.203120 40 H 6.859335 5.126777 4.640956 4.613297 4.772136 41 H 3.896885 3.818953 2.739077 3.875390 3.820026 42 H 5.345468 6.098428 5.430803 6.173395 6.108631 43 H 4.874324 5.044107 4.688131 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812186 4.235754 45 H 3.312567 1.091479 2.178692 2.764586 4.187956 46 H 5.997292 4.197188 2.769114 2.164535 1.091942 47 H 6.785935 4.711034 3.502246 2.169954 1.092061 48 H 5.787802 4.239952 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024648 2.501996 3.721348 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939036 3.765013 2.455298 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759901 10.323077 6.779288 27 C 4.887447 7.253959 6.587902 10.602167 7.421275 28 C 6.137514 8.538922 7.937887 11.949958 8.802700 29 C 6.574840 8.974086 8.561761 12.972715 9.575970 30 C 5.854059 8.178064 7.946996 12.753237 9.093316 31 C 4.505956 6.812640 6.585397 11.492652 7.752481 32 H 6.796842 8.031593 7.134231 9.002447 7.239996 33 H 5.689141 7.595944 7.198526 11.306341 8.075361 34 H 2.495765 4.251784 3.235779 7.130282 3.835122 35 H 2.120691 4.258424 4.328405 9.804138 5.703484 36 H 3.489000 1.079841 2.209635 6.601191 2.936190 37 H 4.817970 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673537 3.405709 40 H 3.775723 4.026678 2.685354 4.598118 2.150419 41 H 4.926015 7.182858 6.340644 9.870761 6.988763 42 H 7.640074 10.040857 9.639959 13.998118 10.649517 43 H 6.487423 8.717769 8.630202 13.626606 9.850528 44 H 3.344540 5.071121 4.942031 9.817059 6.063130 45 H 2.570085 3.922067 3.504009 8.052621 4.427767 46 H 2.756713 4.791872 4.175185 8.555628 5.069985 47 H 2.695438 4.495015 4.396461 9.427627 5.581920 48 H 3.437629 5.711870 5.399780 10.230788 6.521899 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039268 9.088218 9.051442 7.958911 6.743585 27 C 8.741861 9.660661 9.427681 8.221720 7.128744 28 C 10.123735 11.046650 10.796266 9.572106 8.499432 29 C 10.855951 11.877914 11.756401 10.590676 9.437931 30 C 10.305154 11.424356 11.464039 10.394465 9.156288 31 C 8.941878 10.082109 10.177194 9.156395 7.889058 32 H 8.037876 8.492162 8.202436 7.416496 6.900961 33 H 9.087129 10.060665 10.124591 9.229569 8.163905 34 H 5.159281 6.045116 5.876343 4.760277 3.578631 35 H 6.797745 8.069432 8.394878 7.546078 6.169953 36 H 2.925081 4.245387 5.260859 5.279033 4.282778 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330692 9.134856 8.768152 7.507091 6.515318 42 H 11.935339 12.947754 12.800233 11.615198 10.482601 43 H 11.012037 12.183277 12.308782 11.288462 10.018306 44 H 7.008970 8.169726 8.489843 7.733254 6.498575 45 H 5.362469 6.454209 6.740755 6.028594 4.845914 46 H 6.426894 7.412563 7.281948 6.126546 4.895070 47 H 6.781601 7.935095 8.076601 7.110910 5.798660 48 H 7.826549 8.927470 8.917196 7.806487 6.524538 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538764 5.469488 6.254175 7.026246 7.080642 33 H 3.040252 3.527247 3.895273 3.877542 3.430213 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020735 4.064976 36 H 7.287523 8.327886 9.606345 10.008028 9.165492 37 H 8.326423 9.167700 10.531446 11.147435 10.472953 38 H 10.061838 10.679250 12.065392 12.865173 12.364995 39 H 8.196443 8.277207 9.579722 10.692827 10.636786 40 H 5.934641 6.204072 7.555334 8.545902 8.357364 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914031 4.965436 4.031945 45 H 3.457133 4.471221 5.688209 6.113000 5.416576 46 H 3.348276 3.695845 4.802800 5.519166 5.292187 47 H 4.008168 4.731927 5.658278 5.991894 5.437160 48 H 2.668165 3.178422 3.940012 4.283146 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974539 4.164678 0.000000 34 H 4.434888 4.950623 4.913428 0.000000 35 H 2.795592 7.125434 4.725414 3.519428 0.000000 36 H 7.804263 8.852295 8.521390 5.292207 5.201297 37 H 9.091315 8.502470 9.252830 5.688018 6.804483 38 H 11.009251 9.259760 10.901146 7.068918 8.938572 39 H 9.471142 7.452732 9.514704 5.040320 8.089230 40 H 7.146274 6.508851 7.576481 2.788287 5.628599 41 H 3.371775 5.127281 4.112853 3.184807 4.515877 42 H 3.388295 7.785675 4.639504 6.936893 6.027646 43 H 2.134419 7.874707 3.947418 6.557148 4.532979 44 H 2.797410 5.164551 2.698690 3.628769 2.582692 45 H 4.098318 4.601372 3.800510 2.523083 3.094029 46 H 4.289819 7.314895 6.172590 2.630108 3.062831 47 H 4.443120 8.542954 6.760327 3.901385 2.515376 48 H 3.113500 7.776576 5.645927 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869277 10.176449 7.457814 5.543108 42 H 11.070237 12.230531 13.939312 11.678452 9.571280 43 H 9.653203 11.094012 13.090613 11.585131 9.263798 44 H 5.957500 7.007661 8.972116 8.262035 6.071092 45 H 4.828177 5.471323 7.275504 6.600944 4.537708 46 H 5.804945 6.862504 8.439993 6.354691 4.010013 47 H 5.388620 6.970182 8.868768 7.527587 5.132638 48 H 6.710727 8.106134 9.919335 8.072233 5.681522 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503875 0.000000 45 H 4.552242 7.168347 6.065372 1.778310 0.000000 46 H 3.524328 6.482473 6.128966 4.755612 4.375894 47 H 4.897008 6.912711 6.021865 4.917775 4.847731 48 H 3.518101 5.185994 4.624887 4.443372 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115326305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000029 -0.000021 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2197 1114. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000046 -0.000003255 -0.000001375 2 9 -0.000001096 -0.000001307 -0.000000286 3 9 0.000001191 0.000003274 0.000001092 4 8 0.000000414 0.000000901 0.000000468 5 7 -0.000002462 0.000000749 0.000000934 6 7 -0.000002363 0.000001962 0.000001836 7 7 -0.000003327 0.000002742 0.000002330 8 7 0.000000776 -0.000001012 -0.000000817 9 7 0.000001300 0.000001166 0.000000164 10 6 -0.000002447 0.000001927 0.000001404 11 6 -0.000002653 0.000001187 0.000001278 12 6 -0.000001317 -0.000000235 0.000000272 13 6 -0.000000154 -0.000000074 0.000000225 14 6 0.000000713 -0.000001097 -0.000000717 15 6 0.000002004 -0.000000949 -0.000001035 16 6 0.000000455 -0.000001685 -0.000000753 17 6 0.000000054 -0.000002913 -0.000001192 18 6 0.000000400 -0.000001594 -0.000001108 19 6 0.000000950 0.000000785 -0.000000116 20 6 0.000000508 -0.000001066 -0.000000626 21 6 0.000000097 -0.000001646 -0.000000656 22 6 0.000000207 -0.000001070 -0.000000504 23 6 0.000001000 0.000000071 -0.000000096 24 6 0.000001356 0.000000784 -0.000000341 25 6 0.000001445 -0.000000007 -0.000000380 26 6 0.000000160 0.000000456 0.000000104 27 6 0.000000539 0.000001663 0.000000661 28 6 0.000000739 0.000002134 0.000000534 29 6 0.000000174 0.000001428 0.000000625 30 6 -0.000000372 0.000000208 0.000000208 31 6 -0.000000361 -0.000000325 -0.000000136 32 1 -0.000003064 0.000003180 0.000002384 33 1 -0.000002722 0.000001003 0.000001295 34 1 0.000000542 0.000000683 -0.000000059 35 1 0.000000177 -0.000001960 -0.000000864 36 1 -0.000000064 -0.000003712 -0.000001553 37 1 -0.000000428 -0.000002560 -0.000000996 38 1 -0.000000123 -0.000001530 -0.000000661 39 1 0.000001946 0.000001614 0.000000114 40 1 0.000001621 0.000000576 -0.000000233 41 1 0.000000986 0.000002282 0.000000712 42 1 0.000000292 0.000001773 0.000000694 43 1 -0.000000799 -0.000000388 0.000000077 44 1 -0.000001946 -0.000001021 0.000000261 45 1 -0.000001698 -0.000000666 0.000000164 46 1 0.000002516 -0.000000155 -0.000000843 47 1 0.000002576 -0.000001718 -0.000001538 48 1 0.000002213 -0.000000606 -0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000072 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= -1.64D-11 DEPred=-3.85D-11 R= 4.25D-01 Trust test= 4.25D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.69706473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495692D-03 Quartic linear search produced a step of -0.36896. Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 -0.00000 0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 -0.00000 0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 -0.00000 0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 0.00000 2.10630 A67 2.12965 0.00000 -0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 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3.08404 D10 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07848 D13 0.07124 0.00000 0.00001 0.00000 0.00001 0.07125 D14 -1.57554 0.00000 0.00000 0.00000 0.00000 -1.57554 D15 2.56946 -0.00000 0.00000 0.00000 0.00000 2.56947 D16 0.51649 -0.00000 0.00000 0.00000 0.00000 0.51649 D17 1.48811 0.00000 -0.00000 0.00000 -0.00000 1.48811 D18 -0.65007 -0.00000 -0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70304 0.00000 -0.00000 0.00000 -0.00000 -2.70305 D20 -0.00324 0.00000 0.00000 0.00000 0.00001 -0.00323 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00658 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12777 -0.00000 -0.00000 0.00000 -0.00000 -3.12777 D28 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3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.234827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.944621 6.662048 2 9 0 -2.015810 10.801274 2.890766 3 9 0 2.345747 9.537573 -0.061190 4 8 0 1.107311 8.410637 4.436700 5 7 0 1.135643 11.166847 5.059071 6 7 0 2.179996 10.896497 5.867481 7 7 0 2.709456 12.546102 4.417481 8 7 0 -0.482219 7.355789 6.490057 9 7 0 3.711450 4.228828 12.043201 10 6 0 3.096583 11.747758 5.447581 11 6 0 1.470243 12.146289 4.199433 12 6 0 -0.086479 10.391523 5.136531 13 6 0 -0.045268 9.172135 4.180292 14 6 0 -1.329633 8.305969 4.364293 15 6 0 -1.301519 7.077261 3.445365 16 6 0 -1.462137 7.859054 5.796983 17 6 0 -2.194847 7.254620 8.034003 18 6 0 -0.875711 7.013215 7.768942 19 6 0 2.937650 4.701824 11.323413 20 6 0 0.107758 6.425900 8.697057 21 6 0 -0.142606 6.375356 10.074518 22 6 0 0.779792 5.807982 10.939365 23 6 0 1.975772 5.288795 10.429596 24 6 0 2.242264 5.341762 9.057270 25 6 0 1.310320 5.908215 8.200323 26 6 0 0.058548 9.665423 2.742075 27 6 0 1.172723 9.356788 1.962739 28 6 0 1.261835 9.847916 0.669268 29 6 0 0.281020 10.645951 0.102853 30 6 0 -0.835393 10.960045 0.871432 31 6 0 -0.924256 10.467944 2.162700 32 1 0 4.075230 11.799010 5.903083 33 1 0 0.787081 12.529974 3.453938 34 1 0 0.981004 7.981523 5.302116 35 1 0 -2.195642 8.925351 4.117010 36 1 0 -2.751471 7.049429 8.936290 37 1 0 -1.056463 6.797146 10.478926 38 1 0 0.584950 5.771942 12.005127 39 1 0 3.171353 4.938441 8.670643 40 1 0 1.505952 5.946937 7.135022 41 1 0 1.964465 8.741310 2.369794 42 1 0 0.393643 11.009096 -0.911521 43 1 0 -1.635855 11.580336 0.485812 44 1 0 -0.933754 11.037849 4.901427 45 1 0 -0.172732 10.050790 6.169869 46 1 0 -0.412630 6.478405 3.654133 47 1 0 -2.188524 6.461722 3.609470 48 1 0 -1.281082 7.383857 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824979 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662371 4.225984 4.799451 0.000000 5 N 5.454548 3.842765 5.507809 2.825746 0.000000 6 N 5.983018 5.145356 6.084677 3.062236 1.348069 7 N 7.641320 5.263404 5.407590 4.435010 2.188806 8 N 2.555611 5.213268 7.461664 2.802782 4.380567 9 N 9.344183 12.639843 13.287747 9.062446 10.175902 10 C 7.256633 5.793937 5.982912 4.014407 2.081751 11 C 6.585829 3.959071 5.071964 3.760733 1.345452 12 C 4.073029 2.988925 5.801832 2.416362 1.449382 13 C 4.022404 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722937 3.832240 5.625977 2.926277 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270184 17 C 1.717148 6.250095 9.558296 5.018088 5.936994 18 C 2.539682 6.280590 8.835222 4.121771 5.351785 19 C 8.189205 11.526040 12.383215 8.033196 9.180726 20 C 3.984725 7.574064 9.560230 4.805093 6.063667 21 C 4.697107 8.643143 10.905232 6.122879 7.053156 22 C 6.072069 9.875641 11.720677 7.011827 7.963788 23 C 6.755771 10.156481 11.324557 6.812850 8.006239 24 C 6.293484 9.271636 10.038021 5.661782 7.151351 25 C 4.977498 7.949626 9.082783 4.524178 6.127902 26 C 5.240019 2.369647 3.620210 2.355026 2.963592 27 C 6.417388 3.621397 2.346265 2.649522 3.586776 28 C 7.575364 4.072701 1.343409 4.035244 4.585397 29 C 7.800297 3.615524 2.349150 4.945869 5.056264 30 C 6.866674 2.344419 3.607334 4.794238 4.632933 31 C 5.546912 1.353764 4.062536 3.678430 3.622238 32 H 8.060437 6.868064 6.608916 4.737077 3.123005 33 H 6.736572 3.340923 4.872374 4.247035 2.134494 34 H 4.172152 4.769329 5.748814 0.974185 3.198324 35 H 2.833384 2.248355 6.201321 3.358069 4.124226 36 H 2.453231 7.153035 10.636125 6.081890 6.862625 37 H 4.418210 8.633283 11.409603 6.617686 7.298935 38 H 6.771838 10.729851 12.762304 8.032226 8.812262 39 H 7.120623 9.730696 9.903462 5.851725 7.482019 40 H 4.918028 7.347183 8.086000 3.675550 5.629757 41 H 6.583252 4.511924 2.586328 2.261894 3.715157 42 H 8.832767 4.506222 2.588272 5.988721 6.018589 43 H 7.288753 2.556385 4.508353 5.760336 5.363475 44 H 4.097091 2.295555 6.134617 3.359190 2.079397 45 H 3.530499 3.835712 6.740343 2.707856 2.047267 46 H 4.207412 4.673341 5.547142 2.579952 5.133468 47 H 3.480979 4.402053 6.595015 3.917283 5.940507 48 H 4.618749 3.530184 4.882206 3.304294 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473434 6.435971 0.000000 9 N 9.216436 11.328400 7.629034 0.000000 10 C 1.319505 1.359532 5.760554 10.020707 0.000000 11 C 2.201843 1.320244 5.657558 11.368109 2.088464 12 C 2.434378 3.602291 3.347286 10.005257 3.473904 13 C 3.282047 4.362157 2.970700 10.018710 4.255712 14 C 4.613882 5.856261 2.477867 10.049936 5.710588 15 C 5.707378 6.851362 3.165277 10.352112 6.720544 16 C 4.743012 6.424456 1.301486 8.885931 6.002169 17 C 6.090677 8.070390 2.308050 7.753286 7.407908 18 C 5.294599 7.395847 1.381209 6.860332 6.601797 19 C 8.289464 10.453548 6.488479 1.157837 9.175829 20 C 5.682157 7.908253 2.466498 5.386131 6.914791 21 C 6.598057 8.843892 3.731614 4.830843 7.795100 22 C 7.319669 9.573966 4.876957 3.508105 8.414757 23 C 7.231938 9.452636 5.082731 2.596118 8.233765 24 C 6.405756 8.581866 4.250847 3.508976 7.402465 25 C 5.575074 7.767176 2.869438 4.832544 6.698401 26 C 3.972940 4.258241 4.435563 11.375905 4.570070 27 C 4.316517 4.308020 5.219142 11.591240 4.643501 28 C 5.381818 4.839929 6.567649 12.920570 5.459668 29 C 6.074522 5.303196 7.225239 13.982819 6.140642 30 C 5.835847 5.258897 6.684635 13.812729 6.084576 31 C 4.852364 4.754644 5.348544 12.571421 5.347477 32 H 2.099454 2.151859 6.391956 9.754027 1.080675 33 H 3.230116 2.150396 6.131993 12.297822 3.149647 34 H 3.202233 4.960394 1.985893 8.184149 4.322194 35 H 5.108402 6.104106 3.321250 10.944203 6.143618 36 H 6.966843 8.969659 3.350733 7.705714 8.273157 37 H 6.967408 9.163720 4.068527 5.637039 8.189676 38 H 8.153278 10.391109 5.836387 3.486783 9.220634 39 H 6.658749 8.728072 4.893579 3.488468 7.533957 40 H 5.153556 7.237571 2.520648 5.648570 6.247166 41 H 4.114013 4.384573 4.988237 10.816158 4.448954 42 H 7.011320 6.010295 8.300431 14.993489 6.949078 43 H 6.632550 5.939062 7.431597 14.704135 6.858801 44 H 3.263231 3.972658 4.035492 10.906220 4.128664 45 H 2.518331 4.195766 2.731544 9.136637 3.753641 46 H 5.580338 6.866373 2.969363 9.614838 6.580054 47 H 6.621919 7.852565 3.465345 10.532015 7.697609 48 H 6.029986 6.830432 4.170211 11.310412 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956693 2.519006 1.506616 2.483366 17 C 7.215624 4.762428 4.811303 3.914166 4.678150 18 C 6.677824 4.354932 4.269541 3.669999 4.344966 19 C 10.407902 8.932835 8.938996 8.923503 9.256181 20 C 7.403231 5.333032 5.288325 4.936961 5.476367 21 C 8.391756 6.365254 6.524825 6.143530 6.766196 22 C 9.277798 7.445277 7.594953 7.343104 7.880543 23 C 9.278778 7.635918 7.630120 7.537701 7.919516 24 C 8.396200 6.804067 6.609802 6.600682 6.860309 25 C 7.412574 5.606953 5.352704 5.237719 5.549594 26 C 3.204914 2.506327 1.524001 2.531157 3.007156 27 C 3.587846 3.567804 2.536758 3.624012 3.676452 28 C 4.217584 4.697861 3.806900 4.769331 4.685513 29 C 4.521861 5.053484 4.347885 5.121483 5.139296 30 C 4.218853 4.367512 3.843107 4.414575 4.681711 31 C 3.563530 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459646 5.181408 6.616778 7.566025 33 H 1.081521 2.857831 3.534894 4.811595 5.839041 34 H 4.335959 2.641030 1.931135 2.514720 3.078169 35 H 4.880568 2.763630 2.165413 1.093049 2.160093 36 H 8.138714 5.719261 5.869322 4.950119 5.679207 37 H 8.627260 6.511651 6.807046 6.303960 7.043401 38 H 10.116565 8.304755 8.554912 8.274615 8.861836 39 H 8.650929 7.269080 6.959459 7.081226 7.203101 40 H 6.859367 5.126807 4.640971 4.613297 4.772116 41 H 3.896886 3.818954 2.739077 3.875388 3.820022 42 H 5.345478 6.098430 5.430804 6.173394 6.108630 43 H 4.874334 5.044108 4.688132 5.085063 5.398927 44 H 2.738728 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997289 4.197186 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861077 6.236526 5.759899 10.323077 6.779287 27 C 4.887445 7.253956 6.587899 10.602164 7.421273 28 C 6.137512 8.538920 7.937884 11.949955 8.802697 29 C 6.574839 8.974084 8.561759 12.972713 9.575969 30 C 5.854059 8.178062 7.946995 12.753238 9.093316 31 C 4.505956 6.812638 6.585397 11.492655 7.752482 32 H 6.796834 8.031573 7.134219 9.002451 7.239988 33 H 5.689142 7.595937 7.198525 11.306349 8.075363 34 H 2.495762 4.251779 3.235775 7.130281 3.835120 35 H 2.120691 4.258424 4.328405 9.804138 5.703484 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735481 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775723 4.026675 2.685353 4.598117 2.150419 41 H 4.926013 7.182854 6.340640 9.870756 6.988758 42 H 7.640073 10.040855 9.639956 13.998116 10.649515 43 H 6.487423 8.717767 8.630202 13.626609 9.850529 44 H 3.344540 5.071115 4.942033 9.817071 6.063136 45 H 2.570081 3.922054 3.504008 8.052635 4.427773 46 H 2.756713 4.791875 4.175179 8.555611 5.069975 47 H 2.695439 4.495021 4.396457 9.427609 5.581911 48 H 3.437629 5.711874 5.399777 10.230774 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088212 9.051442 7.958917 6.743591 27 C 8.741852 9.660653 9.427679 8.221723 7.128748 28 C 10.123727 11.046643 10.796263 9.572108 8.499434 29 C 10.855944 11.877908 11.756399 10.590679 9.437935 30 C 10.305149 11.424353 11.464040 10.394471 9.156293 31 C 8.941873 10.082106 10.177196 9.156401 7.889065 32 H 8.037850 8.492141 8.202435 7.416516 6.900979 33 H 9.087118 10.060658 10.124597 9.229587 8.163923 34 H 5.159272 6.045109 5.876342 4.760283 3.578639 35 H 6.797745 8.069432 8.394878 7.546078 6.169954 36 H 2.925083 4.245388 5.260857 5.279029 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134846 8.768147 7.507093 6.515321 42 H 11.935332 12.947748 12.800231 11.615200 10.482604 43 H 11.012033 12.183274 12.308784 11.288468 10.018312 44 H 7.008967 8.169727 8.489854 7.733274 6.498594 45 H 5.362462 6.454208 6.740767 6.028618 4.845937 46 H 6.426887 7.412553 7.281933 6.126526 4.895051 47 H 6.781599 7.935089 8.076586 7.110888 5.798639 48 H 7.826545 8.927463 8.917185 7.806472 6.524524 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469489 6.254181 7.026254 7.080649 33 H 3.040256 3.527252 3.895280 3.877551 3.430224 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287519 8.327882 9.606342 10.008026 9.165490 37 H 8.326412 9.167687 10.531434 11.147424 10.472943 38 H 10.061830 10.679239 12.065381 12.865164 12.364988 39 H 8.196453 8.277215 9.579729 10.692835 10.636795 40 H 5.934653 6.204082 7.555343 8.545911 8.357374 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348275 3.695842 4.802797 5.519165 5.292187 47 H 4.008168 4.731924 5.658275 5.991893 5.437161 48 H 2.668166 3.178419 3.940009 4.283145 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950617 4.913428 0.000000 35 H 2.795593 7.125434 4.725421 3.519427 0.000000 36 H 7.804261 8.852272 8.521380 5.292201 5.201298 37 H 9.091306 8.502427 9.252807 5.688004 6.804482 38 H 11.009246 9.259727 10.901132 7.068908 8.938572 39 H 9.471153 7.452771 9.514733 5.040332 8.089231 40 H 7.146285 6.508888 7.576512 2.788307 5.628601 41 H 3.371775 5.127279 4.112855 3.184805 4.515875 42 H 3.388295 7.785684 4.639514 6.936892 6.027645 43 H 2.134419 7.874715 3.947430 6.557148 4.532979 44 H 2.797411 5.164552 2.698691 3.628771 2.582696 45 H 4.098318 4.601373 3.800510 2.523087 3.094028 46 H 4.289820 7.314883 6.172591 2.630100 3.062831 47 H 4.443121 8.542946 6.760333 3.901378 2.515376 48 H 3.113502 7.776571 5.645933 3.730003 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869262 10.176436 7.457821 5.543118 42 H 11.070235 12.230520 13.939303 11.678458 9.571287 43 H 9.653201 11.094004 13.090608 11.585140 9.263807 44 H 5.957492 7.007647 8.972111 8.262062 6.071120 45 H 4.828162 5.471303 7.275496 6.600976 4.537742 46 H 5.804949 6.862501 8.439986 6.354667 4.009988 47 H 5.388629 6.970187 8.868766 7.527559 5.132609 48 H 6.710732 8.106134 9.919329 8.072214 5.681505 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524322 6.482471 6.128967 4.755612 4.375891 47 H 4.897003 6.912709 6.021867 4.917778 4.847729 48 H 3.518096 5.185993 4.624889 4.443375 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116098459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000084 -0.000003281 -0.000001445 2 9 -0.000000985 -0.000001394 -0.000000294 3 9 0.000001252 0.000003266 0.000001037 4 8 0.000000508 0.000000931 0.000000262 5 7 -0.000002201 0.000000878 0.000001052 6 7 -0.000002197 0.000001438 0.000001285 7 7 -0.000003143 0.000002365 0.000002033 8 7 0.000000650 -0.000000882 -0.000000677 9 7 0.000001248 0.000001227 0.000000170 10 6 -0.000002880 0.000002489 0.000001964 11 6 -0.000002695 0.000001316 0.000001416 12 6 -0.000001536 -0.000000310 0.000000353 13 6 -0.000000103 0.000000063 0.000000011 14 6 0.000000630 -0.000001174 -0.000000686 15 6 0.000002059 -0.000000882 -0.000001007 16 6 0.000000426 -0.000001713 -0.000000899 17 6 0.000000056 -0.000002954 -0.000001329 18 6 0.000000414 -0.000001710 -0.000000843 19 6 0.000000941 0.000000789 -0.000000191 20 6 0.000000605 -0.000001076 -0.000000662 21 6 0.000000094 -0.000001720 -0.000000696 22 6 0.000000397 -0.000001186 -0.000000628 23 6 0.000001011 0.000000068 -0.000000192 24 6 0.000001418 0.000000741 0.000000073 25 6 0.000001311 0.000000126 -0.000000330 26 6 0.000000042 0.000000496 0.000000194 27 6 0.000000627 0.000001666 0.000000540 28 6 0.000000676 0.000002105 0.000000743 29 6 0.000000215 0.000001409 0.000000533 30 6 -0.000000366 0.000000211 0.000000231 31 6 -0.000000475 -0.000000200 0.000000056 32 1 -0.000003069 0.000003182 0.000002327 33 1 -0.000002769 0.000000956 0.000001254 34 1 0.000000547 0.000000617 0.000000120 35 1 0.000000171 -0.000001859 -0.000000878 36 1 -0.000000046 -0.000003687 -0.000001599 37 1 -0.000000458 -0.000002621 -0.000001017 38 1 -0.000000139 -0.000001577 -0.000000674 39 1 0.000001913 0.000001697 0.000000126 40 1 0.000001636 0.000000623 -0.000000267 41 1 0.000001002 0.000002269 0.000000686 42 1 0.000000279 0.000001782 0.000000696 43 1 -0.000000764 -0.000000383 0.000000066 44 1 -0.000002005 -0.000000962 0.000000178 45 1 -0.000001615 -0.000000640 0.000000228 46 1 0.000002503 -0.000000174 -0.000000848 47 1 0.000002535 -0.000001729 -0.000001537 48 1 0.000002197 -0.000000597 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001384 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 0.000000075 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -2.32D-11 DEPred=-1.23D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.43416912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.371140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.944554 6.662026 2 9 0 -2.015796 10.801302 2.890791 3 9 0 2.345720 9.537560 -0.061207 4 8 0 1.107299 8.410605 4.436682 5 7 0 1.135678 11.166813 5.059067 6 7 0 2.180035 10.896447 5.867467 7 7 0 2.709500 12.546058 4.417476 8 7 0 -0.482225 7.355802 6.490061 9 7 0 3.711473 4.228921 12.043232 10 6 0 3.096626 11.747705 5.447569 11 6 0 1.470281 12.146259 4.199435 12 6 0 -0.086454 10.391506 5.136536 13 6 0 -0.045270 9.172124 4.180289 14 6 0 -1.329647 8.305978 4.364295 15 6 0 -1.301567 7.077280 3.445351 16 6 0 -1.462148 7.859047 5.796980 17 6 0 -2.194871 7.254556 8.033980 18 6 0 -0.875723 7.013197 7.768936 19 6 0 2.937668 4.701897 11.323436 20 6 0 0.107753 6.425904 8.697057 21 6 0 -0.142646 6.375298 10.074509 22 6 0 0.779760 5.807947 10.939363 23 6 0 1.975782 5.288843 10.429611 24 6 0 2.242310 5.341871 9.057295 25 6 0 1.310357 5.908301 8.200340 26 6 0 0.058542 9.665421 2.742075 27 6 0 1.172708 9.356775 1.962729 28 6 0 1.261818 9.847914 0.669262 29 6 0 0.281012 10.645968 0.102860 30 6 0 -0.835391 10.960073 0.871450 31 6 0 -0.924253 10.467962 2.162715 32 1 0 4.075277 11.798945 5.903064 33 1 0 0.787117 12.529954 3.453946 34 1 0 0.980998 7.981501 5.302104 35 1 0 -2.195648 8.925379 4.117027 36 1 0 -2.751502 7.049339 8.936258 37 1 0 -1.056538 6.797021 10.478907 38 1 0 0.584889 5.771860 12.005118 39 1 0 3.171431 4.938614 8.670679 40 1 0 1.506018 5.947069 7.135046 41 1 0 1.964444 8.741281 2.369772 42 1 0 0.393633 11.009120 -0.911512 43 1 0 -1.635846 11.580379 0.485840 44 1 0 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6.250110 9.558302 5.018100 5.937038 18 C 2.539683 6.280590 8.835227 4.121776 5.351790 19 C 8.189207 11.526016 12.383220 8.033190 9.180666 20 C 3.984726 7.574054 9.560235 4.805093 6.063648 21 C 4.697106 8.643149 10.905256 6.122902 7.053183 22 C 6.072068 9.875639 11.720699 7.011845 7.963793 23 C 6.755773 10.156462 11.324562 6.812845 8.006188 24 C 6.293488 9.271603 10.038006 5.661752 7.151252 25 C 4.977502 7.949596 9.082767 4.524144 6.127810 26 C 5.240035 2.369646 3.620210 2.355026 2.963588 27 C 6.417398 3.621397 2.346264 2.649521 3.586771 28 C 7.575373 4.072701 1.343409 4.035243 4.585390 29 C 7.800309 3.615524 2.349150 4.945868 5.056256 30 C 6.866690 2.344419 3.607334 4.794237 4.632925 31 C 5.546932 1.353764 4.062536 3.678430 3.622232 32 H 8.060501 6.868061 6.608915 4.737089 3.123005 33 H 6.736624 3.340914 4.872368 4.247037 2.134493 34 H 4.172168 4.769327 5.748816 0.974185 3.198313 35 H 2.833387 2.248353 6.201325 3.358069 4.124221 36 H 2.453229 7.153053 10.636131 6.081905 6.862680 37 H 4.418207 8.633305 11.409642 6.617728 7.299011 38 H 6.771835 10.729857 12.762336 8.032255 8.812294 39 H 7.120628 9.730650 9.903430 5.851674 7.481878 40 H 4.918036 7.347140 8.085962 3.675480 5.629616 41 H 6.583259 4.511924 2.586328 2.261893 3.715153 42 H 8.832778 4.506222 2.588272 5.988721 6.018581 43 H 7.288772 2.556386 4.508353 5.760335 5.363468 44 H 4.097150 2.295555 6.134616 3.359191 2.079397 45 H 3.530569 3.835713 6.740340 2.707856 2.047266 46 H 4.207378 4.673333 5.547137 2.579957 5.133471 47 H 3.480919 4.402047 6.595018 3.917286 5.940508 48 H 4.618715 3.530171 4.882212 3.304302 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473413 6.435952 0.000000 9 N 9.216359 11.328322 7.629036 0.000000 10 C 1.319505 1.359532 5.760536 10.020624 0.000000 11 C 2.201843 1.320244 5.657537 11.368040 2.088464 12 C 2.434379 3.602291 3.347262 10.005206 3.473905 13 C 3.282049 4.362161 2.970691 10.018694 4.255717 14 C 4.613884 5.856263 2.477871 10.049943 5.710592 15 C 5.707384 6.851366 3.165305 10.352162 6.720554 16 C 4.743023 6.424465 1.301486 8.885934 6.002180 17 C 6.090727 8.070437 2.308049 7.753287 7.407958 18 C 5.294608 7.395854 1.381209 6.860333 6.601807 19 C 8.289394 10.453478 6.488481 1.157837 9.175755 20 C 5.682138 7.908236 2.466498 5.386132 6.914774 21 C 6.598094 8.843927 3.731617 4.830842 7.795140 22 C 7.319681 9.573978 4.876961 3.508104 8.414772 23 C 7.231881 9.452580 5.082732 2.596118 8.233706 24 C 6.405638 8.581753 4.250846 3.508977 7.402343 25 C 5.574965 7.767077 2.869436 4.832545 6.698293 26 C 3.972938 4.258241 4.435558 11.375894 4.570072 27 C 4.316513 4.308021 5.219141 11.591236 4.643503 28 C 5.381811 4.839925 6.567649 12.920568 5.459666 29 C 6.074514 5.303188 7.225238 13.982812 6.140637 30 C 5.835840 5.258888 6.684631 13.812715 6.084570 31 C 4.852360 4.754639 5.348538 12.571404 5.347474 32 H 2.099455 2.151859 6.391941 9.753936 1.080675 33 H 3.230116 2.150396 6.131972 12.297757 3.149647 34 H 3.202224 4.960390 1.985891 8.184141 4.322191 35 H 5.108400 6.104102 3.321247 10.944200 6.143616 36 H 6.966906 8.969719 3.350733 7.705718 8.273221 37 H 6.967502 9.163810 4.068533 5.637036 8.189774 38 H 8.153321 10.391153 5.836391 3.486781 9.220683 39 H 6.658576 8.727905 4.893577 3.488470 7.533774 40 H 5.153388 7.237418 2.520644 5.648570 6.246998 41 H 4.114011 4.384578 4.988238 10.816160 4.448961 42 H 7.011311 6.010286 8.300430 14.993483 6.949071 43 H 6.632542 5.939051 7.431592 14.704117 6.858793 44 H 3.263230 3.972656 4.035467 10.906164 4.128662 45 H 2.518329 4.195765 2.731514 9.136577 3.753639 46 H 5.580348 6.866381 2.969400 9.614904 6.580069 47 H 6.621925 7.852569 3.465376 10.532078 7.697618 48 H 6.029991 6.830436 4.170235 11.310464 6.892945 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547806 1.560029 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434287 2.956699 2.519009 1.506616 2.483365 17 C 7.215666 4.762463 4.811319 3.914166 4.678134 18 C 6.677829 4.354933 4.269544 3.670002 4.344978 19 C 10.407840 8.932787 8.938982 8.923509 9.256228 20 C 7.403212 5.333013 5.288320 4.936965 5.476393 21 C 8.391783 6.365270 6.524841 6.143537 6.766211 22 C 9.277804 7.445276 7.594961 7.343111 7.880567 23 C 9.278727 7.635877 7.630108 7.537707 7.919558 24 C 8.396102 6.803991 6.609768 6.600686 6.860365 25 C 7.412485 5.606880 5.352670 5.237721 5.549646 26 C 3.204912 2.506326 1.524001 2.531156 3.007153 27 C 3.587844 3.567802 2.536758 3.624013 3.676452 28 C 4.217579 4.697858 3.806899 4.769332 4.685512 29 C 4.521853 5.053481 4.347885 5.121484 5.139294 30 C 4.218844 4.367509 3.843107 4.414575 4.681706 31 C 3.563524 3.090529 2.553902 3.112150 3.644756 32 H 3.131930 4.459647 5.181414 6.616784 7.566037 33 H 1.081521 2.857831 3.534893 4.811590 5.839035 34 H 4.335953 2.641020 1.931133 2.514727 3.078189 35 H 4.880562 2.763625 2.165412 1.093049 2.160093 36 H 8.138767 5.719304 5.869339 4.950117 5.679185 37 H 8.627337 6.511706 6.807082 6.303969 7.043401 38 H 10.116599 8.304773 8.554931 8.274623 8.861853 39 H 8.650785 7.268976 6.959409 7.081228 7.203169 40 H 6.859231 5.126698 4.640912 4.613297 4.772186 41 H 3.896888 3.818953 2.739077 3.875389 3.820026 42 H 5.345468 6.098427 5.430803 6.173395 6.108627 43 H 4.874323 5.044106 4.688132 5.085063 5.398922 44 H 2.738727 1.091277 2.188682 2.812186 4.235753 45 H 3.312566 1.091479 2.178692 2.764586 4.187958 46 H 5.997292 4.197189 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715914 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315582 5.195904 4.264231 1.438281 2.790015 24 C 5.539750 4.939039 3.765013 2.455297 2.420998 25 C 4.155518 3.758550 2.487137 3.722536 1.400320 26 C 3.861079 6.236538 5.759902 10.323066 6.779285 27 C 4.887447 7.253965 6.587903 10.602161 7.421274 28 C 6.137514 8.538927 7.937888 11.949953 8.802699 29 C 6.574841 8.974092 8.561762 12.972707 9.575969 30 C 5.854061 8.178073 7.946997 12.753225 9.093312 31 C 4.505958 6.812651 6.585399 11.492639 7.752477 32 H 6.796846 8.031626 7.134231 9.002370 7.239973 33 H 5.689146 7.595972 7.198526 11.306291 8.075344 34 H 2.495768 4.251793 3.235782 7.130274 3.835120 35 H 2.120691 4.258424 4.328404 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817972 2.735472 2.724586 4.588731 2.160623 38 H 6.862047 5.069062 4.649682 2.673028 3.405687 39 H 6.185234 5.879300 4.636431 2.673537 3.405709 40 H 3.775724 4.026684 2.685356 4.598117 2.150420 41 H 4.926015 7.182862 6.340646 9.870759 6.988763 42 H 7.640075 10.040863 9.639960 13.998111 10.649516 43 H 6.487426 8.717779 8.630204 13.626592 9.850524 44 H 3.344545 5.071149 4.942030 9.817019 6.063114 45 H 2.570091 3.922100 3.504009 8.052578 4.427748 46 H 2.756715 4.791862 4.175198 8.555674 5.070012 47 H 2.695436 4.494992 4.396467 9.427668 5.581941 48 H 3.437629 5.711859 5.399788 10.230822 6.521917 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039277 9.088223 9.051434 7.958890 6.743564 27 C 8.741873 9.660670 9.427677 8.221701 7.128725 28 C 10.123747 11.046660 10.796262 9.572089 8.499414 29 C 10.855961 11.877920 11.756394 10.590658 9.437914 30 C 10.305162 11.424359 11.464030 10.394445 9.156269 31 C 8.941885 10.082111 10.177183 9.156373 7.889037 32 H 8.037896 8.492161 8.202373 7.416383 6.900865 33 H 9.087140 10.060661 10.124550 9.229498 8.163843 34 H 5.159294 6.045124 5.876337 4.760253 3.578605 35 H 6.797744 8.069430 8.394875 7.546074 6.169949 36 H 2.925077 4.245385 5.260861 5.279038 4.282784 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409046 3.875726 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330707 9.134868 8.768150 7.507074 6.515300 42 H 11.935349 12.947761 12.800227 11.615180 10.482585 43 H 11.012043 12.183278 12.308771 11.288441 10.018288 44 H 7.008976 8.169719 8.489809 7.733200 6.498525 45 H 5.362477 6.454203 6.740717 6.028530 4.845852 46 H 6.426912 7.412590 7.281990 6.126599 4.895119 47 H 6.781606 7.935110 8.076638 7.110965 5.798711 48 H 7.826560 8.927489 8.917227 7.806527 6.524574 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538766 5.469492 6.254179 7.026248 7.080643 33 H 3.040252 3.527248 3.895273 3.877541 3.430211 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021557 4.969127 5.020738 4.064978 36 H 7.287533 8.327892 9.606351 10.008036 9.165503 37 H 8.326446 9.167725 10.531470 11.147456 10.472972 38 H 10.061850 10.679267 12.065409 12.865186 12.365004 39 H 8.196409 8.277176 9.579693 10.692798 10.636755 40 H 5.934604 6.204036 7.555302 8.545872 8.357335 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031945 45 H 3.457133 4.471220 5.688209 6.112999 5.416575 46 H 3.348270 3.695838 4.802791 5.519157 5.292179 47 H 4.008166 4.731926 5.658276 5.991892 5.437158 48 H 2.668164 3.178423 3.940012 4.283142 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974538 4.164678 0.000000 34 H 4.434888 4.950615 4.913421 0.000000 35 H 2.795594 7.125433 4.725413 3.519430 0.000000 36 H 7.804275 8.852340 8.521427 5.292216 5.201296 37 H 9.091335 8.502535 9.252874 5.688044 6.804484 38 H 11.009259 9.259785 10.901160 7.068934 8.938571 39 H 9.471109 7.452567 9.514604 5.040284 8.089226 40 H 7.146242 6.508711 7.576391 2.788232 5.628597 41 H 3.371775 5.127287 4.112854 3.184808 4.515878 42 H 3.388295 7.785677 4.639503 6.936893 6.027649 43 H 2.134419 7.874707 3.947416 6.557148 4.532981 44 H 2.797410 5.164550 2.698690 3.628763 2.582689 45 H 4.098317 4.601371 3.800510 2.523075 3.094026 46 H 4.289813 7.314901 6.172587 2.630126 3.062831 47 H 4.443118 8.542958 6.760326 3.901397 2.515377 48 H 3.113494 7.776583 5.645925 3.730023 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305717 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293395 4.959747 4.301510 0.000000 40 H 4.752456 4.297734 4.959514 2.479667 0.000000 41 H 8.259633 8.869304 10.176469 7.457783 5.543069 42 H 11.070244 12.230553 13.939326 11.678424 9.571252 43 H 9.653215 11.094030 13.090620 11.585100 9.263770 44 H 5.957535 7.007693 8.972121 8.261963 6.071023 45 H 4.828217 5.471363 7.275512 6.600860 4.537620 46 H 5.804930 6.862511 8.440015 6.354755 4.010078 47 H 5.388590 6.970167 8.868774 7.527656 5.132710 48 H 6.710711 8.106136 9.919349 8.072281 5.681568 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962647 4.503874 0.000000 45 H 4.552241 7.168346 6.065372 1.778310 0.000000 46 H 3.524322 6.482463 6.128958 4.755611 4.375897 47 H 4.897007 6.912709 6.021863 4.917775 4.847732 48 H 3.518106 5.185990 4.624880 4.443369 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722592 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117517422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000022 -0.000025 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2916 2800. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 -0.000003258 -0.000001372 2 9 -0.000001075 -0.000001310 -0.000000306 3 9 0.000001193 0.000003273 0.000001091 4 8 0.000000423 0.000000851 0.000000547 5 7 -0.000002532 0.000000708 0.000001005 6 7 -0.000002389 0.000002080 0.000001904 7 7 -0.000003327 0.000002795 0.000002485 8 7 0.000000935 -0.000001102 -0.000000812 9 7 0.000001290 0.000001180 0.000000144 10 6 -0.000002408 0.000001821 0.000001211 11 6 -0.000002672 0.000001095 0.000001255 12 6 -0.000001039 -0.000000255 0.000000229 13 6 -0.000000277 -0.000000058 0.000000306 14 6 0.000000779 -0.000001042 -0.000000726 15 6 0.000001967 -0.000000920 -0.000000980 16 6 0.000000285 -0.000001696 -0.000000665 17 6 -0.000000093 -0.000002883 -0.000001129 18 6 0.000000451 -0.000001535 -0.000001322 19 6 0.000001041 0.000000726 -0.000000034 20 6 0.000000459 -0.000001074 -0.000000458 21 6 0.000000015 -0.000001567 -0.000000706 22 6 0.000000159 -0.000001052 -0.000000496 23 6 0.000001020 0.000000052 -0.000000062 24 6 0.000001343 0.000000797 -0.000000456 25 6 0.000001510 -0.000000069 -0.000000467 26 6 0.000000157 0.000000516 0.000000012 27 6 0.000000576 0.000001641 0.000000646 28 6 0.000000760 0.000002127 0.000000521 29 6 0.000000128 0.000001456 0.000000618 30 6 -0.000000369 0.000000181 0.000000252 31 6 -0.000000412 -0.000000308 -0.000000158 32 1 -0.000003074 0.000003174 0.000002396 33 1 -0.000002746 0.000001061 0.000001249 34 1 0.000000515 0.000000714 -0.000000104 35 1 0.000000194 -0.000002004 -0.000000903 36 1 -0.000000011 -0.000003742 -0.000001545 37 1 -0.000000403 -0.000002556 -0.000001024 38 1 -0.000000124 -0.000001542 -0.000000616 39 1 0.000001969 0.000001613 0.000000125 40 1 0.000001588 0.000000600 -0.000000228 41 1 0.000000988 0.000002284 0.000000729 42 1 0.000000311 0.000001771 0.000000686 43 1 -0.000000801 -0.000000392 0.000000097 44 1 -0.000002008 -0.000001010 0.000000210 45 1 -0.000001765 -0.000000660 0.000000213 46 1 0.000002554 -0.000000173 -0.000000843 47 1 0.000002596 -0.000001700 -0.000001538 48 1 0.000002236 -0.000000608 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000095 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= 1.96D-11 DEPred=-5.37D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.37358984D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495673D-03 Quartic linear search produced a step of -0.68432. Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 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0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.122217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.944614 6.662044 2 9 0 -2.015806 10.801285 2.890774 3 9 0 2.345732 9.537564 -0.061200 4 8 0 1.107309 8.410633 4.436696 5 7 0 1.135651 11.166840 5.059071 6 7 0 2.180005 10.896485 5.867480 7 7 0 2.709472 12.546087 4.417480 8 7 0 -0.482221 7.355791 6.490058 9 7 0 3.711454 4.228851 12.043209 10 6 0 3.096596 11.747740 5.447579 11 6 0 1.470256 12.146280 4.199433 12 6 0 -0.086474 10.391521 5.136532 13 6 0 -0.045269 9.172135 4.180291 14 6 0 -1.329635 8.305971 4.364293 15 6 0 -1.301524 7.077263 3.445365 16 6 0 -1.462139 7.859054 5.796983 17 6 0 -2.194852 7.254611 8.033998 18 6 0 -0.875714 7.013213 7.768941 19 6 0 2.937653 4.701841 11.323419 20 6 0 0.107756 6.425901 8.697057 21 6 0 -0.142622 6.375332 10.074514 22 6 0 0.779779 5.807963 10.939363 23 6 0 1.975773 5.288806 10.429600 24 6 0 2.242279 5.341798 9.057278 25 6 0 1.310333 5.908245 8.200329 26 6 0 0.058545 9.665425 2.742074 27 6 0 1.172715 9.356783 1.962734 28 6 0 1.261825 9.847913 0.669263 29 6 0 0.281013 10.645954 0.102853 30 6 0 -0.835396 10.960053 0.871436 31 6 0 -0.924257 10.467951 2.162704 32 1 0 4.075244 11.798987 5.903080 33 1 0 0.787095 12.529969 3.453938 34 1 0 0.981002 7.981518 5.302111 35 1 0 -2.195643 8.925355 4.117011 36 1 0 -2.751478 7.049416 8.936284 37 1 0 -1.056491 6.797098 10.478920 38 1 0 0.584925 5.771904 12.005122 39 1 0 3.171380 4.938500 8.670654 40 1 0 1.505976 5.946985 7.135030 41 1 0 1.964456 8.741300 2.369785 42 1 0 0.393634 11.009099 -0.911521 43 1 0 -1.635856 11.580349 0.485820 44 1 0 -0.933746 11.037851 4.901432 45 1 0 -0.172725 10.050786 6.169870 46 1 0 -0.412636 6.478404 3.654132 47 1 0 -2.188530 6.461727 3.609469 48 1 0 -1.281085 7.383860 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824982 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454556 3.842763 5.507814 2.825744 0.000000 6 N 5.983025 5.145355 6.084684 3.062234 1.348069 7 N 7.641329 5.263403 5.407595 4.435005 2.188806 8 N 2.555611 5.213268 7.461664 2.802783 4.380562 9 N 9.344183 12.639837 13.287752 9.062445 10.175885 10 C 7.256641 5.793935 5.982919 4.014403 2.081751 11 C 6.585838 3.959069 5.071967 3.760729 1.345452 12 C 4.073037 2.988923 5.801835 2.416362 1.449382 13 C 4.022407 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978034 5.883038 2.440264 3.839912 15 C 3.722933 3.832246 5.625971 2.926275 5.026779 16 C 1.734530 4.172448 7.185790 2.959169 4.270184 17 C 1.717148 6.250097 9.558296 5.018091 5.937001 18 C 2.539683 6.280591 8.835223 4.121774 5.351785 19 C 8.189206 11.526035 12.383219 8.033196 9.180711 20 C 3.984725 7.574063 9.560232 4.805095 6.063663 21 C 4.697106 8.643148 10.905243 6.122889 7.053169 22 C 6.072068 9.875644 11.720687 7.011836 7.963795 23 C 6.755771 10.156477 11.324561 6.812850 8.006226 24 C 6.293486 9.271627 10.038017 5.661774 7.151321 25 C 4.977500 7.949617 9.082778 4.524168 6.127873 26 C 5.240020 2.369646 3.620210 2.355027 2.963593 27 C 6.417388 3.621397 2.346265 2.649522 3.586779 28 C 7.575363 4.072701 1.343409 4.035245 4.585401 29 C 7.800296 3.615524 2.349150 4.945869 5.056266 30 C 6.866675 2.344419 3.607334 4.794238 4.632934 31 C 5.546914 1.353764 4.062536 3.678431 3.622238 32 H 8.060445 6.868063 6.608924 4.737073 3.123005 33 H 6.736581 3.340922 4.872375 4.247031 2.134494 34 H 4.172154 4.769328 5.748815 0.974185 3.198322 35 H 2.833385 2.248358 6.201317 3.358069 4.124228 36 H 2.453230 7.153037 10.636125 6.081894 6.862633 37 H 4.418208 8.633294 11.409619 6.617703 7.298965 38 H 6.771836 10.729857 12.762318 8.032239 8.812279 39 H 7.120626 9.730682 9.903452 5.851709 7.481974 40 H 4.918032 7.347169 8.085986 3.675528 5.629709 41 H 6.583251 4.511924 2.586328 2.261894 3.715161 42 H 8.832766 4.506222 2.588272 5.988722 6.018592 43 H 7.288755 2.556385 4.508353 5.760336 5.363475 44 H 4.097100 2.295553 6.134619 3.359190 2.079397 45 H 3.530509 3.835710 6.740346 2.707855 2.047267 46 H 4.207406 4.673347 5.547139 2.579951 5.133466 47 H 3.480972 4.402059 6.595007 3.917282 5.940507 48 H 4.618745 3.530192 4.882197 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473428 6.435965 0.000000 9 N 9.216415 11.328377 7.629034 0.000000 10 C 1.319505 1.359532 5.760548 10.020683 0.000000 11 C 2.201843 1.320244 5.657553 11.368090 2.088464 12 C 2.434378 3.602291 3.347283 10.005246 3.473904 13 C 3.282047 4.362156 2.970699 10.018708 4.255711 14 C 4.613881 5.856261 2.477867 10.049937 5.710586 15 C 5.707376 6.851359 3.165279 10.352117 6.720541 16 C 4.743012 6.424456 1.301486 8.885932 6.002168 17 C 6.090683 8.070398 2.308050 7.753286 7.407915 18 C 5.294598 7.395846 1.381209 6.860332 6.601797 19 C 8.289445 10.453528 6.488479 1.157837 9.175808 20 C 5.682151 7.908247 2.466498 5.386131 6.914784 21 C 6.598072 8.843907 3.731616 4.830843 7.795116 22 C 7.319677 9.573974 4.876959 3.508104 8.414766 23 C 7.231923 9.452620 5.082731 2.596118 8.233748 24 C 6.405719 8.581828 4.250845 3.508976 7.402424 25 C 5.575038 7.767141 2.869436 4.832544 6.698363 26 C 3.972941 4.258240 4.435563 11.375904 4.570071 27 C 4.316522 4.308022 5.219143 11.591241 4.643505 28 C 5.381823 4.839933 6.567649 12.920572 5.459673 29 C 6.074526 5.303199 7.225239 13.982820 6.140646 30 C 5.835849 5.258898 6.684635 13.812727 6.084578 31 C 4.852365 4.754644 5.348544 12.571418 5.347478 32 H 2.099454 2.151859 6.391949 9.753999 1.080675 33 H 3.230116 2.150396 6.131990 12.297805 3.149647 34 H 3.202231 4.960390 1.985894 8.184148 4.322190 35 H 5.108404 6.104108 3.321250 10.944203 6.143620 36 H 6.966851 8.969668 3.350734 7.705716 8.273166 37 H 6.967442 9.163755 4.068531 5.637037 8.189712 38 H 8.153298 10.391130 5.836389 3.486782 9.220655 39 H 6.658693 8.728014 4.893577 3.488468 7.533894 40 H 5.153498 7.237515 2.520644 5.648570 6.247105 41 H 4.114020 4.384576 4.988238 10.816161 4.448959 42 H 7.011324 6.010298 8.300431 14.993490 6.949083 43 H 6.632551 5.939063 7.431597 14.704132 6.858802 44 H 3.263231 3.972659 4.035489 10.906207 4.128665 45 H 2.518330 4.195767 2.731539 9.136624 3.753641 46 H 5.580334 6.866369 2.969364 9.614844 6.580050 47 H 6.621918 7.852563 3.465348 10.532024 7.697606 48 H 6.029983 6.830429 4.170212 11.310417 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338071 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826346 3.914166 2.550839 1.534582 0.000000 16 C 5.434281 2.956693 2.519006 1.506616 2.483365 17 C 7.215631 4.762434 4.811306 3.914166 4.678146 18 C 6.677825 4.354933 4.269542 3.669999 4.344966 19 C 10.407886 8.932825 8.938994 8.923504 9.256186 20 C 7.403226 5.333029 5.288326 4.936962 5.476368 21 C 8.391769 6.365265 6.524833 6.143532 6.766194 22 C 9.277805 7.445283 7.594959 7.343106 7.880543 23 C 9.278765 7.635910 7.630119 7.537702 7.919520 24 C 8.396169 6.804046 6.609792 6.600681 6.860317 25 C 7.412545 5.606931 5.352694 5.237717 5.549602 26 C 3.204913 2.506327 1.524001 2.531156 3.007155 27 C 3.587847 3.567806 2.536758 3.624010 3.676447 28 C 4.217586 4.697863 3.806900 4.769329 4.685509 29 C 4.521863 5.053485 4.347885 5.121482 5.139296 30 C 4.218854 4.367512 3.843107 4.414575 4.681713 31 C 3.563530 3.090530 2.553902 3.112151 3.644765 32 H 3.131930 4.459646 5.181407 6.616777 7.566020 33 H 1.081521 2.857832 3.534892 4.811595 5.839041 34 H 4.335956 2.641029 1.931134 2.514719 3.078166 35 H 4.880571 2.763633 2.165413 1.093049 2.160093 36 H 8.138723 5.719268 5.869325 4.950118 5.679203 37 H 8.627291 6.511675 6.807062 6.303964 7.043397 38 H 10.116584 8.304768 8.554922 8.274618 8.861834 39 H 8.650880 7.269048 6.959443 7.081224 7.203112 40 H 6.859319 5.126771 4.640952 4.613294 4.772129 41 H 3.896888 3.818957 2.739077 3.875385 3.820015 42 H 5.345480 6.098431 5.430804 6.173393 6.108629 43 H 4.874334 5.044108 4.688132 5.085064 5.398932 44 H 2.738730 1.091277 2.188683 2.812191 4.235759 45 H 3.312568 1.091479 2.178692 2.764584 4.187953 46 H 5.997287 4.197186 2.769113 2.164535 1.091942 47 H 6.785935 4.711035 3.502245 2.169954 1.092060 48 H 5.787803 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939037 3.765013 2.455297 2.420997 25 C 4.155517 3.758548 2.487137 3.722536 1.400321 26 C 3.861077 6.236528 5.759901 10.323076 6.779288 27 C 4.887445 7.253957 6.587900 10.602165 7.421275 28 C 6.137511 8.538920 7.937885 11.949957 8.802699 29 C 6.574839 8.974084 8.561760 12.972714 9.575970 30 C 5.854059 8.178063 7.946996 12.753237 9.093316 31 C 4.505956 6.812640 6.585398 11.492652 7.752482 32 H 6.796832 8.031580 7.134217 9.002426 7.239981 33 H 5.689143 7.595944 7.198526 11.306334 8.075359 34 H 2.495762 4.251782 3.235778 7.130281 3.835122 35 H 2.120692 4.258425 4.328406 9.804137 5.703485 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817970 2.735476 2.724587 4.588732 2.160623 38 H 6.862045 5.069063 4.649682 2.673029 3.405687 39 H 6.185234 5.879298 4.636430 2.673536 3.405709 40 H 3.775722 4.026680 2.685354 4.598117 2.150420 41 H 4.926012 7.182855 6.340642 9.870760 6.988761 42 H 7.640072 10.040855 9.639957 13.998117 10.649517 43 H 6.487423 8.717768 8.630203 13.626606 9.850529 44 H 3.344542 5.071121 4.942033 9.817060 6.063133 45 H 2.570081 3.922062 3.504008 8.052622 4.427768 46 H 2.756711 4.791870 4.175178 8.555616 5.069975 47 H 2.695439 4.495016 4.396457 9.427617 5.581914 48 H 3.437629 5.711871 5.399776 10.230778 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039270 9.088219 9.051442 7.958909 6.743583 27 C 8.741862 9.660662 9.427681 8.221717 7.128741 28 C 10.123736 11.046652 10.796265 9.572103 8.499429 29 C 10.855953 11.877915 11.756400 10.590673 9.437929 30 C 10.305156 11.424358 11.464039 10.394463 9.156286 31 C 8.941880 10.082111 10.177194 9.156393 7.889057 32 H 8.037866 8.492150 8.202415 7.416469 6.900937 33 H 9.087131 10.060665 10.124586 9.229559 8.163897 34 H 5.159283 6.045117 5.876343 4.760275 3.578629 35 H 6.797747 8.069433 8.394878 7.546077 6.169952 36 H 2.925079 4.245386 5.260859 5.279034 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330693 9.134856 8.768150 7.507088 6.515314 42 H 11.935340 12.947756 12.800232 11.615195 10.482598 43 H 11.012039 12.183279 12.308783 11.288460 10.018305 44 H 7.008976 8.169731 8.489845 7.733254 6.498574 45 H 5.362473 6.454213 6.740756 6.028593 4.845913 46 H 6.426884 7.412552 7.281937 6.126535 4.895059 47 H 6.781594 7.935088 8.076593 7.110903 5.798653 48 H 7.826544 8.927463 8.917188 7.806478 6.524530 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469493 6.254187 7.026258 7.080651 33 H 3.040255 3.527251 3.895280 3.877551 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021552 4.969121 5.020732 4.064975 36 H 7.287521 8.327884 9.606343 10.008027 9.165491 37 H 8.326427 9.167703 10.531449 11.147438 10.472957 38 H 10.061841 10.679252 12.065395 12.865176 12.364998 39 H 8.196439 8.277203 9.579718 10.692823 10.636783 40 H 5.934636 6.204066 7.555329 8.545897 8.357361 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914035 4.965439 4.031946 45 H 3.457134 4.471224 5.688213 6.113003 5.416576 46 H 3.348277 3.695840 4.802796 5.519167 5.292192 47 H 4.008167 4.731919 5.658270 5.991891 5.437162 48 H 2.668164 3.178411 3.940003 4.283143 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974547 4.164679 0.000000 34 H 4.434888 4.950613 4.913425 0.000000 35 H 2.795593 7.125435 4.725424 3.519427 0.000000 36 H 7.804262 8.852281 8.521389 5.292205 5.201298 37 H 9.091320 8.502465 9.252836 5.688021 6.804487 38 H 11.009254 9.259751 10.901149 7.068920 8.938575 39 H 9.471139 7.452699 9.514690 5.040317 8.089228 40 H 7.146271 6.508822 7.576470 2.788281 5.628597 41 H 3.371775 5.127285 4.112855 3.184806 4.515872 42 H 3.388295 7.785689 4.639515 6.936892 6.027643 43 H 2.134419 7.874716 3.947429 6.557148 4.532979 44 H 2.797411 5.164552 2.698693 3.628771 2.582701 45 H 4.098317 4.601372 3.800511 2.523086 3.094030 46 H 4.289824 7.314877 6.172589 2.630097 3.062831 47 H 4.443124 8.542942 6.760332 3.901376 2.515375 48 H 3.113506 7.776566 5.645932 3.729998 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305726 0.000000 38 H 4.709712 2.464662 0.000000 39 H 6.293391 4.959748 4.301510 0.000000 40 H 4.752450 4.297734 4.959515 2.479668 0.000000 41 H 8.259626 8.869279 10.176451 7.457809 5.543101 42 H 11.070235 12.230534 13.939315 11.678447 9.571275 43 H 9.653202 11.094016 13.090616 11.585127 9.263794 44 H 5.957499 7.007669 8.972122 8.262032 6.071089 45 H 4.828171 5.471329 7.275509 6.600941 4.537703 46 H 5.804943 6.862495 8.439982 6.354680 4.010003 47 H 5.388623 6.970176 8.868760 7.527579 5.132632 48 H 6.710728 8.106131 9.919328 8.072222 5.681514 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962650 4.503875 0.000000 45 H 4.552246 7.168349 6.065372 1.778310 0.000000 46 H 3.524317 6.482473 6.128973 4.755614 4.375889 47 H 4.896995 6.912707 6.021870 4.917781 4.847728 48 H 3.518086 5.185991 4.624895 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117490013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000025 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000035 0.000019 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2727. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2727. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3406 1969. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000058 -0.000003398 -0.000001527 2 9 -0.000001042 -0.000001388 -0.000000262 3 9 0.000001219 0.000003281 0.000001061 4 8 0.000000433 0.000000798 0.000000323 5 7 -0.000002305 0.000000803 0.000001046 6 7 -0.000002172 0.000001449 0.000001329 7 7 -0.000003211 0.000002349 0.000002095 8 7 0.000000693 -0.000000834 -0.000000615 9 7 0.000001227 0.000001217 0.000000139 10 6 -0.000002823 0.000002499 0.000001871 11 6 -0.000002654 0.000001395 0.000001418 12 6 -0.000001478 -0.000000327 0.000000350 13 6 -0.000000070 0.000000090 0.000000057 14 6 0.000000691 -0.000001160 -0.000000714 15 6 0.000001992 -0.000000918 -0.000001012 16 6 0.000000316 -0.000001710 -0.000000899 17 6 0.000000078 -0.000002896 -0.000001277 18 6 0.000000434 -0.000001740 -0.000000911 19 6 0.000001126 0.000000712 -0.000000021 20 6 0.000000607 -0.000001069 -0.000000603 21 6 0.000000069 -0.000001703 -0.000000792 22 6 0.000000338 -0.000001089 -0.000000592 23 6 0.000000933 0.000000090 -0.000000180 24 6 0.000001362 0.000000718 -0.000000113 25 6 0.000001284 0.000000143 -0.000000348 26 6 0.000000057 0.000000474 0.000000160 27 6 0.000000631 0.000001673 0.000000544 28 6 0.000000700 0.000002112 0.000000722 29 6 0.000000198 0.000001408 0.000000530 30 6 -0.000000340 0.000000202 0.000000212 31 6 -0.000000423 -0.000000230 0.000000039 32 1 -0.000003080 0.000003181 0.000002333 33 1 -0.000002765 0.000000961 0.000001256 34 1 0.000000621 0.000000700 0.000000080 35 1 0.000000199 -0.000001792 -0.000000858 36 1 -0.000000008 -0.000003699 -0.000001597 37 1 -0.000000426 -0.000002578 -0.000001026 38 1 -0.000000096 -0.000001553 -0.000000645 39 1 0.000001928 0.000001635 0.000000137 40 1 0.000001595 0.000000583 -0.000000253 41 1 0.000001003 0.000002285 0.000000705 42 1 0.000000286 0.000001777 0.000000708 43 1 -0.000000777 -0.000000385 0.000000078 44 1 -0.000002018 -0.000000958 0.000000154 45 1 -0.000001630 -0.000000616 0.000000243 46 1 0.000002499 -0.000000159 -0.000000867 47 1 0.000002535 -0.000001729 -0.000001532 48 1 0.000002204 -0.000000601 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001383 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 0.000000035 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= -5.00D-11 DEPred=-2.12D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.89948330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94486 -0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90322 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 -0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 -0.00001 -0.00001 3.12109 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 -0.00000 0.00000 -0.00002 -0.00002 1.22659 D6 -0.89398 -0.00000 0.00000 -0.00002 -0.00002 -0.89400 D7 -2.99174 -0.00000 0.00000 -0.00002 -0.00002 -2.99177 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 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0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 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D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.824781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.944536 6.662017 2 9 0 -2.015796 10.801304 2.890792 3 9 0 2.345722 9.537566 -0.061204 4 8 0 1.107299 8.410604 4.436682 5 7 0 1.135674 11.166812 5.059074 6 7 0 2.180036 10.896437 5.867466 7 7 0 2.709494 12.546061 4.417487 8 7 0 -0.482225 7.355801 6.490058 9 7 0 3.711476 4.228935 12.043234 10 6 0 3.096627 11.747695 5.447569 11 6 0 1.470274 12.146265 4.199449 12 6 0 -0.086456 10.391503 5.136540 13 6 0 -0.045270 9.172123 4.180290 14 6 0 -1.329646 8.305975 4.364291 15 6 0 -1.301562 7.077278 3.445346 16 6 0 -1.462149 7.859040 5.796975 17 6 0 -2.194874 7.254541 8.033973 18 6 0 -0.875724 7.013192 7.768931 19 6 0 2.937669 4.701908 11.323437 20 6 0 0.107752 6.425903 8.697054 21 6 0 -0.142633 6.375329 10.074510 22 6 0 0.779774 5.807982 10.939365 23 6 0 1.975783 5.288851 10.429611 24 6 0 2.242297 5.341847 9.057291 25 6 0 1.310344 5.908274 8.200335 26 6 0 0.058543 9.665423 2.742077 27 6 0 1.172709 9.356778 1.962730 28 6 0 1.261820 9.847919 0.669264 29 6 0 0.281014 10.645974 0.102863 30 6 0 -0.835390 10.960077 0.871453 31 6 0 -0.924252 10.467965 2.162717 32 1 0 4.075280 11.798930 5.903058 33 1 0 0.787106 12.529969 3.453968 34 1 0 0.980999 7.981500 5.302103 35 1 0 -2.195648 8.925375 4.117023 36 1 0 -2.751505 7.049315 8.936248 37 1 0 -1.056514 6.797076 10.478908 38 1 0 0.584913 5.771919 12.005123 39 1 0 3.171409 4.938569 8.670673 40 1 0 1.505994 5.947018 7.135038 41 1 0 1.964445 8.741285 2.369774 42 1 0 0.393636 11.009127 -0.911508 43 1 0 -1.635845 11.580384 0.485844 44 1 0 -0.933724 11.037842 4.901449 45 1 0 -0.172704 10.050762 6.169876 46 1 0 -0.412679 6.478406 3.654096 47 1 0 -2.188574 6.461750 3.609452 48 1 0 -1.281132 7.383888 2.397159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825011 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662387 4.225984 4.799450 0.000000 5 N 5.454614 3.842761 5.507805 2.825749 0.000000 6 N 5.983089 5.145352 6.084663 3.062234 1.348069 7 N 7.641387 5.263397 5.407591 4.435019 2.188806 8 N 2.555611 5.213257 7.461664 2.802776 4.380539 9 N 9.344183 12.639813 13.287749 9.062435 10.175823 10 C 7.256704 5.793930 5.982901 4.014411 2.081751 11 C 6.585892 3.959064 5.071970 3.760743 1.345452 12 C 4.073091 2.988925 5.801831 2.416363 1.449382 13 C 4.022429 2.863566 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883040 2.440265 3.839912 15 C 3.722898 3.832235 5.625975 2.926280 5.026781 16 C 1.734531 4.172450 7.185792 2.959170 4.270192 17 C 1.717148 6.250112 9.558301 5.018101 5.937040 18 C 2.539683 6.280589 8.835225 4.121775 5.351786 19 C 8.189206 11.526012 12.383217 8.033186 9.180654 20 C 3.984725 7.574052 9.560232 4.805091 6.063640 21 C 4.697106 8.643135 10.905245 6.122890 7.053153 22 C 6.072068 9.875627 11.720688 7.011833 7.963765 23 C 6.755771 10.156458 11.324559 6.812841 8.006177 24 C 6.293485 9.271608 10.038013 5.661759 7.151263 25 C 4.977500 7.949603 9.082775 4.524154 6.127826 26 C 5.240037 2.369646 3.620210 2.355026 2.963589 27 C 6.417399 3.621397 2.346265 2.649521 3.586773 28 C 7.575374 4.072701 1.343409 4.035243 4.585393 29 C 7.800310 3.615524 2.349150 4.945868 5.056258 30 C 6.866693 2.344419 3.607334 4.794237 4.632927 31 C 5.546935 1.353764 4.062536 3.678430 3.622233 32 H 8.060509 6.868058 6.608900 4.737079 3.123005 33 H 6.736629 3.340915 4.872391 4.247048 2.134493 34 H 4.172171 4.769328 5.748816 0.974185 3.198312 35 H 2.833389 2.248354 6.201323 3.358069 4.124222 36 H 2.453231 7.153057 10.636131 6.081906 6.862683 37 H 4.418209 8.633283 11.409622 6.617708 7.298965 38 H 6.771837 10.729838 12.762320 8.032238 8.812253 39 H 7.120625 9.730662 9.903445 5.851689 7.481903 40 H 4.918032 7.347157 8.085980 3.675505 5.629655 41 H 6.583259 4.511924 2.586328 2.261892 3.715155 42 H 8.832779 4.506222 2.588272 5.988720 6.018583 43 H 7.288775 2.556385 4.508353 5.760335 5.363469 44 H 4.097157 2.295555 6.134617 3.359191 2.079397 45 H 3.530574 3.835713 6.740342 2.707856 2.047267 46 H 4.207375 4.673335 5.547134 2.579955 5.133470 47 H 3.480914 4.402050 6.595014 3.917285 5.940508 48 H 4.618713 3.530175 4.882207 3.304301 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473406 6.435948 0.000000 9 N 9.216344 11.328308 7.629035 0.000000 10 C 1.319505 1.359532 5.760530 10.020609 0.000000 11 C 2.201843 1.320244 5.657534 11.368028 2.088464 12 C 2.434379 3.602291 3.347257 10.005196 3.473905 13 C 3.282044 4.362161 2.970688 10.018689 4.255712 14 C 4.613881 5.856263 2.477870 10.049942 5.710589 15 C 5.707378 6.851366 3.165306 10.352163 6.720547 16 C 4.743023 6.424466 1.301486 8.885933 6.002180 17 C 6.090731 8.070439 2.308050 7.753286 7.407962 18 C 5.294605 7.395851 1.381209 6.860332 6.601804 19 C 8.289380 10.453466 6.488480 1.157837 9.175741 20 C 5.682130 7.908229 2.466498 5.386131 6.914767 21 C 6.598063 8.843894 3.731614 4.830843 7.795108 22 C 7.319650 9.573945 4.876958 3.508104 8.414739 23 C 7.231868 9.452569 5.082732 2.596118 8.233694 24 C 6.405648 8.581768 4.250848 3.508976 7.402355 25 C 5.574981 7.767095 2.869440 4.832544 6.698311 26 C 3.972932 4.258241 4.435556 11.375889 4.570065 27 C 4.316505 4.308023 5.219139 11.591232 4.643494 28 C 5.381804 4.839928 6.567647 12.920564 5.459658 29 C 6.074509 5.303190 7.225236 13.982807 6.140630 30 C 5.835837 5.258888 6.684629 13.812710 6.084565 31 C 4.852356 4.754638 5.348536 12.571399 5.347469 32 H 2.099454 2.151859 6.391934 9.753919 1.080675 33 H 3.230116 2.150396 6.131970 12.297747 3.149647 34 H 3.202215 4.960389 1.985890 8.184136 4.322183 35 H 5.108400 6.104102 3.321246 10.944198 6.143616 36 H 6.966913 8.969723 3.350733 7.705714 8.273228 37 H 6.967455 9.163759 4.068527 5.637038 8.189725 38 H 8.153278 10.391105 5.836387 3.486782 9.220636 39 H 6.658602 8.727937 4.893581 3.488469 7.533804 40 H 5.153429 7.237462 2.520651 5.648570 6.247041 41 H 4.114002 4.384581 4.988236 10.816156 4.448950 42 H 7.011306 6.010287 8.300428 14.993479 6.949065 43 H 6.632540 5.939050 7.431590 14.704112 6.858789 44 H 3.263233 3.972655 4.035463 10.906154 4.128664 45 H 2.518334 4.195766 2.731508 9.136567 3.753643 46 H 5.580339 6.866380 2.969401 9.614906 6.580060 47 H 6.621921 7.852568 3.465378 10.532081 7.697612 48 H 6.029985 6.830435 4.170236 11.310465 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338077 1.550161 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826351 3.914167 2.550840 1.534583 0.000000 16 C 5.434289 2.956700 2.519009 1.506616 2.483365 17 C 7.215667 4.762465 4.811319 3.914166 4.678133 18 C 6.677825 4.354929 4.269541 3.670001 4.344978 19 C 10.407829 8.932778 8.938977 8.923508 9.256230 20 C 7.403206 5.333006 5.288317 4.936964 5.476394 21 C 8.391752 6.365246 6.524827 6.143532 6.766215 22 C 9.277774 7.445253 7.594948 7.343107 7.880571 23 C 9.278717 7.635868 7.630103 7.537706 7.919559 24 C 8.396115 6.803999 6.609774 6.600688 6.860363 25 C 7.412503 5.606891 5.352678 5.237724 5.549644 26 C 3.204917 2.506326 1.524001 2.531156 3.007153 27 C 3.587853 3.567803 2.536758 3.624012 3.676450 28 C 4.217588 4.697860 3.806900 4.769330 4.685510 29 C 4.521860 5.053483 4.347885 5.121483 5.139292 30 C 4.218848 4.367510 3.843107 4.414575 4.681706 31 C 3.563527 3.090530 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181407 6.616779 7.566028 33 H 1.081521 2.857831 3.534901 4.811596 5.839045 34 H 4.335954 2.641019 1.931133 2.514728 3.078190 35 H 4.880564 2.763627 2.165412 1.093049 2.160093 36 H 8.138770 5.719308 5.869341 4.950118 5.679184 37 H 8.627288 6.511668 6.807060 6.303961 7.043406 38 H 10.116556 8.304741 8.554913 8.274618 8.861859 39 H 8.650814 7.268994 6.959421 7.081232 7.203166 40 H 6.859273 5.126728 4.640933 4.613304 4.772178 41 H 3.896896 3.818954 2.739077 3.875387 3.820022 42 H 5.345476 6.098429 5.430804 6.173394 6.108626 43 H 4.874326 5.044107 4.688132 5.085063 5.398922 44 H 2.738725 1.091277 2.188682 2.812186 4.235753 45 H 3.312566 1.091479 2.178692 2.764586 4.187958 46 H 5.997295 4.197188 2.769112 2.164535 1.091942 47 H 6.785939 4.711035 3.502246 2.169955 1.092060 48 H 5.787807 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609048 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539751 4.939035 3.765013 2.455297 2.420997 25 C 4.155520 3.758546 2.487137 3.722536 1.400320 26 C 3.861079 6.236538 5.759901 10.323062 6.779282 27 C 4.887446 7.253965 6.587901 10.602157 7.421272 28 C 6.137513 8.538927 7.937886 11.949950 8.802697 29 C 6.574841 8.974093 8.561761 12.972703 9.575966 30 C 5.854061 8.178074 7.946996 12.753220 9.093310 31 C 4.505958 6.812652 6.585397 11.492634 7.752474 32 H 6.796845 8.031631 7.134228 9.002354 7.239966 33 H 5.689149 7.595972 7.198523 11.306281 8.075338 34 H 2.495770 4.251794 3.235782 7.130270 3.835118 35 H 2.120691 4.258425 4.328403 9.804133 5.703481 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817967 2.735480 2.724586 4.588732 2.160623 38 H 6.862043 5.069065 4.649682 2.673028 3.405687 39 H 6.185237 5.879295 4.636431 2.673537 3.405709 40 H 3.775727 4.026677 2.685355 4.598117 2.150420 41 H 4.926014 7.182861 6.340643 9.870755 6.988760 42 H 7.640074 10.040863 9.639958 13.998107 10.649513 43 H 6.487426 8.717780 8.630202 13.626588 9.850521 44 H 3.344545 5.071151 4.942027 9.817010 6.063107 45 H 2.570091 3.922102 3.504004 8.052568 4.427740 46 H 2.756714 4.791861 4.175198 8.555675 5.070013 47 H 2.695435 4.494991 4.396468 9.427671 5.581944 48 H 3.437629 5.711859 5.399788 10.230823 6.521918 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088210 9.051430 7.958896 6.743572 27 C 8.741861 9.660659 9.427673 8.221707 7.128733 28 C 10.123735 11.046648 10.796259 9.572095 8.499422 29 C 10.855948 11.877908 11.756391 10.590664 9.437922 30 C 10.305148 11.424347 11.464026 10.394451 9.156277 31 C 8.941871 10.082098 10.177179 9.156378 7.889045 32 H 8.037863 8.492126 8.202359 7.416395 6.900882 33 H 9.087110 10.060633 10.124541 9.229512 8.163860 34 H 5.159283 6.045113 5.876333 4.760260 3.578614 35 H 6.797738 8.069425 8.394874 7.546076 6.169952 36 H 2.925083 4.245388 5.260858 5.279030 4.282776 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330695 9.134856 8.768147 7.507080 6.515307 42 H 11.935336 12.947749 12.800224 11.615186 10.482592 43 H 11.012029 12.183265 12.308767 11.288446 10.018295 44 H 7.008952 8.169697 8.489800 7.733207 6.498535 45 H 5.362450 6.454179 6.740707 6.028538 4.845864 46 H 6.426918 7.412595 7.281992 6.126596 4.895115 47 H 6.781616 7.935120 8.076641 7.110960 5.798704 48 H 7.826563 8.927491 8.917228 7.806525 6.524572 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469479 6.254167 7.026238 7.080636 33 H 3.040266 3.527268 3.895295 3.877560 3.430224 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064978 36 H 7.287534 8.327893 9.606351 10.008038 9.165505 37 H 8.326424 9.167704 10.531450 11.147435 10.472950 38 H 10.061833 10.679250 12.065392 12.865168 12.364985 39 H 8.196423 8.277190 9.579707 10.692812 10.636768 40 H 5.934624 6.204056 7.555321 8.545890 8.357352 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457133 4.471222 5.688210 6.113001 5.416576 46 H 3.348270 3.695835 4.802789 5.519156 5.292179 47 H 4.008166 4.731924 5.658274 5.991891 5.437158 48 H 2.668164 3.178421 3.940009 4.283141 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384116 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950605 4.913427 0.000000 35 H 2.795594 7.125432 4.725417 3.519432 0.000000 36 H 7.804278 8.852349 8.521428 5.292218 5.201299 37 H 9.091313 8.502485 9.252826 5.688025 6.804474 38 H 11.009241 9.259736 10.901118 7.068919 8.938564 39 H 9.471122 7.452598 9.514634 5.040297 8.089231 40 H 7.146260 6.508754 7.576432 2.788259 5.628603 41 H 3.371775 5.127272 4.112874 3.184806 4.515876 42 H 3.388295 7.785667 4.639522 6.936893 6.027648 43 H 2.134419 7.874701 3.947425 6.557148 4.532981 44 H 2.797411 5.164552 2.698685 3.628762 2.582691 45 H 4.098318 4.601375 3.800508 2.523074 3.094027 46 H 4.289813 7.314888 6.172597 2.630126 3.062831 47 H 4.443119 8.542949 6.760335 3.901398 2.515377 48 H 3.113496 7.776572 5.645937 3.730024 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305736 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479668 0.000000 41 H 8.259632 8.869284 10.176453 7.457797 5.543089 42 H 11.070245 12.230531 13.939308 11.678437 9.571269 43 H 9.653218 11.094007 13.090601 11.585112 9.263787 44 H 5.957540 7.007655 8.972090 8.261979 6.071049 45 H 4.828220 5.471321 7.275479 6.600878 4.537651 46 H 5.804927 6.862517 8.440023 6.354750 4.010067 47 H 5.388588 6.970182 8.868788 7.527647 5.132693 48 H 6.710710 8.106138 9.919352 8.072279 5.681563 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552242 7.168347 6.065373 1.778310 0.000000 46 H 3.524318 6.482462 6.128959 4.755611 4.375896 47 H 4.897004 6.912707 6.021864 4.917776 4.847732 48 H 3.518102 5.185989 4.624881 4.443371 4.751234 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118911066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000064 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2947 2742. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000102 -0.000003216 -0.000001396 2 9 -0.000001029 -0.000001367 -0.000000300 3 9 0.000001274 0.000003267 0.000001039 4 8 0.000000430 0.000000873 0.000000412 5 7 -0.000002281 0.000000863 0.000000958 6 7 -0.000002290 0.000001706 0.000001579 7 7 -0.000003153 0.000002522 0.000002039 8 7 0.000000732 -0.000001196 -0.000000740 9 7 0.000001286 0.000001181 0.000000157 10 6 -0.000002760 0.000002219 0.000001814 11 6 -0.000002753 0.000001227 0.000001383 12 6 -0.000001403 -0.000000356 0.000000325 13 6 -0.000000110 0.000000074 0.000000126 14 6 0.000000641 -0.000001275 -0.000000737 15 6 0.000002096 -0.000000852 -0.000001010 16 6 0.000000411 -0.000001559 -0.000000765 17 6 0.000000058 -0.000002879 -0.000001218 18 6 0.000000467 -0.000001620 -0.000001071 19 6 0.000001038 0.000000717 -0.000000045 20 6 0.000000548 -0.000001083 -0.000000591 21 6 0.000000090 -0.000001610 -0.000000762 22 6 0.000000244 -0.000001111 -0.000000517 23 6 0.000000938 0.000000108 -0.000000181 24 6 0.000001429 0.000000743 -0.000000240 25 6 0.000001305 0.000000055 -0.000000376 26 6 0.000000091 0.000000491 0.000000155 27 6 0.000000598 0.000001699 0.000000559 28 6 0.000000659 0.000002122 0.000000703 29 6 0.000000178 0.000001423 0.000000582 30 6 -0.000000384 0.000000201 0.000000183 31 6 -0.000000396 -0.000000290 0.000000026 32 1 -0.000003067 0.000003190 0.000002363 33 1 -0.000002744 0.000000975 0.000001262 34 1 0.000000479 0.000000697 0.000000001 35 1 0.000000189 -0.000001923 -0.000000900 36 1 -0.000000046 -0.000003689 -0.000001561 37 1 -0.000000423 -0.000002581 -0.000001011 38 1 -0.000000114 -0.000001547 -0.000000651 39 1 0.000001931 0.000001628 0.000000129 40 1 0.000001616 0.000000595 -0.000000229 41 1 0.000000992 0.000002292 0.000000687 42 1 0.000000282 0.000001775 0.000000684 43 1 -0.000000786 -0.000000397 0.000000064 44 1 -0.000001964 -0.000000981 0.000000198 45 1 -0.000001670 -0.000000632 0.000000188 46 1 0.000002508 -0.000000173 -0.000000848 47 1 0.000002551 -0.000001714 -0.000001532 48 1 0.000002211 -0.000000594 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001381 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 0.000000051 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= 3.59D-11 DEPred=-2.82D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.10443435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495678D-03 Quartic linear search produced a step of -0.81386. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 0.00000 1.56228 A2 1.86972 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.703505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944600 6.662038 2 9 0 -2.015804 10.801290 2.890780 3 9 0 2.345729 9.537566 -0.061202 4 8 0 1.107307 8.410625 4.436692 5 7 0 1.135656 11.166832 5.059073 6 7 0 2.180012 10.896472 5.867476 7 7 0 2.709476 12.546079 4.417482 8 7 0 -0.482223 7.355791 6.490056 9 7 0 3.711460 4.228873 12.043215 10 6 0 3.096603 11.747728 5.447576 11 6 0 1.470259 12.146276 4.199438 12 6 0 -0.086470 10.391515 5.136535 13 6 0 -0.045269 9.172131 4.180291 14 6 0 -1.329637 8.305970 4.364292 15 6 0 -1.301530 7.077264 3.445360 16 6 0 -1.462141 7.859050 5.796980 17 6 0 -2.194857 7.254599 8.033993 18 6 0 -0.875717 7.013208 7.768938 19 6 0 2.937656 4.701858 11.323423 20 6 0 0.107754 6.425902 8.697056 21 6 0 -0.142625 6.375331 10.074513 22 6 0 0.779777 5.807968 10.939363 23 6 0 1.975775 5.288818 10.429602 24 6 0 2.242283 5.341811 9.057281 25 6 0 1.310335 5.908253 8.200330 26 6 0 0.058544 9.665424 2.742075 27 6 0 1.172713 9.356782 1.962732 28 6 0 1.261823 9.847915 0.669263 29 6 0 0.281013 10.645961 0.102856 30 6 0 -0.835395 10.960061 0.871442 31 6 0 -0.924256 10.467955 2.162708 32 1 0 4.075253 11.798971 5.903073 33 1 0 0.787096 12.529969 3.453948 34 1 0 0.981001 7.981511 5.302107 35 1 0 -2.195644 8.925356 4.117011 36 1 0 -2.751483 7.049400 8.936278 37 1 0 -1.056497 6.797092 10.478917 38 1 0 0.584921 5.771908 12.005122 39 1 0 3.171386 4.938517 8.670658 40 1 0 1.505980 5.946994 7.135032 41 1 0 1.964452 8.741296 2.369781 42 1 0 0.393633 11.009109 -0.911517 43 1 0 -1.635853 11.580360 0.485828 44 1 0 -0.933741 11.037847 4.901438 45 1 0 -0.172719 10.050777 6.169872 46 1 0 -0.412645 6.478402 3.654127 47 1 0 -2.188539 6.461731 3.609461 48 1 0 -1.281089 7.383863 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824985 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454565 3.842762 5.507812 2.825745 0.000000 6 N 5.983037 5.145353 6.084679 3.062233 1.348069 7 N 7.641338 5.263400 5.407594 4.435008 2.188806 8 N 2.555611 5.213265 7.461665 2.802782 4.380557 9 N 9.344183 12.639829 13.287752 9.062442 10.175868 10 C 7.256652 5.793933 5.982914 4.014404 2.081751 11 C 6.585846 3.959066 5.071969 3.760732 1.345452 12 C 4.073045 2.988923 5.801835 2.416362 1.449383 13 C 4.022410 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978034 5.883038 2.440264 3.839912 15 C 3.722927 3.832247 5.625971 2.926275 5.026779 16 C 1.734530 4.172447 7.185791 2.959169 4.270185 17 C 1.717148 6.250097 9.558297 5.018093 5.937006 18 C 2.539683 6.280588 8.835224 4.121774 5.351783 19 C 8.189206 11.526027 12.383220 8.033194 9.180695 20 C 3.984725 7.574058 9.560233 4.805095 6.063656 21 C 4.697106 8.643143 10.905244 6.122890 7.053164 22 C 6.072068 9.875638 11.720688 7.011836 7.963786 23 C 6.755771 10.156471 11.324562 6.812848 8.006213 24 C 6.293486 9.271621 10.038017 5.661770 7.151305 25 C 4.977500 7.949612 9.082778 4.524164 6.127860 26 C 5.240022 2.369646 3.620210 2.355026 2.963592 27 C 6.417390 3.621397 2.346265 2.649522 3.586778 28 C 7.575364 4.072701 1.343409 4.035244 4.585399 29 C 7.800298 3.615524 2.349150 4.945869 5.056264 30 C 6.866676 2.344419 3.607334 4.794238 4.632931 31 C 5.546916 1.353764 4.062536 3.678431 3.622236 32 H 8.060457 6.868060 6.608917 4.737073 3.123005 33 H 6.736587 3.340918 4.872380 4.247035 2.134494 34 H 4.172158 4.769328 5.748815 0.974185 3.198320 35 H 2.833386 2.248358 6.201317 3.358069 4.124228 36 H 2.453230 7.153037 10.636126 6.081896 6.862639 37 H 4.418208 8.633290 11.409621 6.617705 7.298964 38 H 6.771836 10.729851 12.762320 8.032239 8.812271 39 H 7.120626 9.730675 9.903451 5.851703 7.481955 40 H 4.918032 7.347164 8.085986 3.675522 5.629694 41 H 6.583252 4.511924 2.586328 2.261894 3.715161 42 H 8.832767 4.506222 2.588272 5.988721 6.018589 43 H 7.288757 2.556385 4.508353 5.760336 5.363473 44 H 4.097107 2.295553 6.134620 3.359190 2.079397 45 H 3.530520 3.835710 6.740345 2.707855 2.047267 46 H 4.207400 4.673348 5.547141 2.579951 5.133468 47 H 3.480964 4.402058 6.595007 3.917282 5.940507 48 H 4.618741 3.530193 4.882195 3.304289 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435962 0.000000 9 N 9.216396 11.328358 7.629034 0.000000 10 C 1.319505 1.359532 5.760544 10.020663 0.000000 11 C 2.201843 1.320244 5.657549 11.368073 2.088464 12 C 2.434378 3.602291 3.347277 10.005231 3.473905 13 C 3.282046 4.362156 2.970697 10.018702 4.255710 14 C 4.613881 5.856261 2.477868 10.049937 5.710587 15 C 5.707375 6.851360 3.165283 10.352126 6.720541 16 C 4.743014 6.424458 1.301486 8.885932 6.002170 17 C 6.090690 8.070403 2.308050 7.753286 7.407922 18 C 5.294598 7.395846 1.381209 6.860332 6.601797 19 C 8.289427 10.453511 6.488479 1.157837 9.175790 20 C 5.682145 7.908242 2.466498 5.386131 6.914779 21 C 6.598069 8.843903 3.731616 4.830843 7.795113 22 C 7.319670 9.573966 4.876959 3.508104 8.414758 23 C 7.231908 9.452606 5.082731 2.596118 8.233733 24 C 6.405700 8.581812 4.250846 3.508976 7.402405 25 C 5.575022 7.767128 2.869436 4.832544 6.698349 26 C 3.972938 4.258239 4.435561 11.375899 4.570068 27 C 4.316518 4.308022 5.219142 11.591239 4.643502 28 C 5.381818 4.839931 6.567649 12.920570 5.459668 29 C 6.074521 5.303195 7.225239 13.982816 6.140641 30 C 5.835845 5.258894 6.684633 13.812722 6.084573 31 C 4.852362 4.754641 5.348542 12.571412 5.347474 32 H 2.099454 2.151859 6.391947 9.753978 1.080675 33 H 3.230116 2.150396 6.131985 12.297789 3.149647 34 H 3.202228 4.960390 1.985894 8.184145 4.322189 35 H 5.108405 6.104107 3.321249 10.944201 6.143620 36 H 6.966860 8.969675 3.350734 7.705716 8.273175 37 H 6.967445 9.163755 4.068531 5.637038 8.189715 38 H 8.153292 10.391122 5.836389 3.486782 9.220650 39 H 6.658669 8.727994 4.893577 3.488468 7.533870 40 H 5.153479 7.237500 2.520645 5.648570 6.247087 41 H 4.114015 4.384577 4.988238 10.816160 4.448957 42 H 7.011319 6.010294 8.300431 14.993487 6.949077 43 H 6.632547 5.939057 7.431595 14.704125 6.858797 44 H 3.263231 3.972658 4.035482 10.906191 4.128665 45 H 2.518331 4.195767 2.731531 9.136606 3.753641 46 H 5.580334 6.866372 2.969369 9.614854 6.580051 47 H 6.621918 7.852563 3.465355 10.532038 7.697607 48 H 6.029981 6.830428 4.170215 11.310424 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826347 3.914167 2.550839 1.534582 0.000000 16 C 5.434282 2.956694 2.519007 1.506616 2.483365 17 C 7.215635 4.762436 4.811308 3.914166 4.678145 18 C 6.677823 4.354929 4.269541 3.669999 4.344968 19 C 10.407870 8.932811 8.938989 8.923504 9.256194 20 C 7.403220 5.333021 5.288323 4.936962 5.476373 21 C 8.391764 6.365258 6.524831 6.143532 6.766198 22 C 9.277796 7.445273 7.594956 7.343106 7.880548 23 C 9.278751 7.635898 7.630114 7.537702 7.919527 24 C 8.396154 6.804032 6.609787 6.600682 6.860325 25 C 7.412533 5.606919 5.352689 5.237718 5.549610 26 C 3.204913 2.506327 1.524001 2.531156 3.007155 27 C 3.587849 3.567806 2.536758 3.624010 3.676447 28 C 4.217587 4.697862 3.806900 4.769328 4.685509 29 C 4.521862 5.053485 4.347885 5.121482 5.139296 30 C 4.218851 4.367511 3.843107 4.414575 4.681714 31 C 3.563528 3.090530 2.553902 3.112151 3.644765 32 H 3.131930 4.459647 5.181406 6.616777 7.566020 33 H 1.081521 2.857832 3.534895 4.811595 5.839043 34 H 4.335956 2.641027 1.931134 2.514721 3.078169 35 H 4.880570 2.763633 2.165413 1.093049 2.160093 36 H 8.138728 5.719272 5.869326 4.950118 5.679201 37 H 8.627289 6.511672 6.807061 6.303964 7.043398 38 H 10.116575 8.304759 8.554920 8.274618 8.861839 39 H 8.650863 7.269033 6.959437 7.081225 7.203122 40 H 6.859306 5.126758 4.640946 4.613295 4.772138 41 H 3.896891 3.818957 2.739077 3.875385 3.820015 42 H 5.345478 6.098431 5.430804 6.173393 6.108630 43 H 4.874330 5.044107 4.688132 5.085064 5.398932 44 H 2.738729 1.091277 2.188683 2.812190 4.235758 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997290 4.197187 2.769114 2.164536 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787802 4.239953 2.811525 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861078 6.236529 5.759900 10.323072 6.779286 27 C 4.887445 7.253958 6.587900 10.602163 7.421274 28 C 6.137511 8.538921 7.937885 11.949956 8.802699 29 C 6.574839 8.974085 8.561759 12.972711 9.575969 30 C 5.854059 8.178064 7.946995 12.753232 9.093314 31 C 4.505956 6.812640 6.585396 11.492647 7.752479 32 H 6.796835 8.031588 7.134219 9.002407 7.239976 33 H 5.689143 7.595945 7.198523 11.306320 8.075353 34 H 2.495765 4.251785 3.235779 7.130278 3.835121 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817970 2.735475 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879298 4.636430 2.673536 3.405709 40 H 3.775723 4.026680 2.685354 4.598117 2.150420 41 H 4.926012 7.182856 6.340642 9.870759 6.988761 42 H 7.640072 10.040856 9.639957 13.998115 10.649516 43 H 6.487423 8.717768 8.630201 13.626600 9.850526 44 H 3.344541 5.071122 4.942028 9.817044 6.063123 45 H 2.570083 3.922066 3.504004 8.052606 4.427758 46 H 2.756711 4.791867 4.175180 8.555626 5.069981 47 H 2.695439 4.495015 4.396462 9.427631 5.581923 48 H 3.437629 5.711870 5.399778 10.230785 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039268 9.088217 9.051439 7.958905 6.743580 27 C 8.741862 9.660662 9.427679 8.221715 7.128739 28 C 10.123736 11.046651 10.796264 9.572101 8.499427 29 C 10.855951 11.877913 11.756398 10.590671 9.437927 30 C 10.305154 11.424355 11.464035 10.394460 9.156283 31 C 8.941877 10.082107 10.177189 9.156389 7.889053 32 H 8.037865 8.492144 8.202401 7.416450 6.900922 33 H 9.087124 10.060656 10.124573 9.229546 8.163887 34 H 5.159284 6.045117 5.876341 4.760271 3.578625 35 H 6.797746 8.069432 8.394877 7.546076 6.169951 36 H 2.925079 4.245386 5.260859 5.279034 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330694 9.134857 8.768150 7.507086 6.515313 42 H 11.935339 12.947754 12.800230 11.615193 10.482597 43 H 11.012036 12.183274 12.308778 11.288456 10.018301 44 H 7.008967 8.169720 8.489831 7.733239 6.498562 45 H 5.362465 6.454202 6.740741 6.028576 4.845897 46 H 6.426888 7.412558 7.281946 6.126545 4.895068 47 H 6.781601 7.935097 8.076606 7.110917 5.798666 48 H 7.826547 8.927468 8.917194 7.806485 6.524536 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469489 6.254180 7.026251 7.080645 33 H 3.040257 3.527256 3.895285 3.877553 3.430222 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021551 4.969120 5.020732 4.064975 36 H 7.287523 8.327885 9.606344 10.008027 9.165492 37 H 8.326426 9.167704 10.531450 11.147437 10.472954 38 H 10.061838 10.679252 12.065394 12.865174 12.364994 39 H 8.196435 8.277200 9.579715 10.692820 10.636779 40 H 5.934633 6.204064 7.555327 8.545895 8.357358 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914035 4.965440 4.031947 45 H 3.457134 4.471224 5.688213 6.113002 5.416576 46 H 3.348279 3.695842 4.802799 5.519169 5.292194 47 H 4.008166 4.731919 5.658269 5.991890 5.437161 48 H 2.668164 3.178410 3.940002 4.283143 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950611 4.913426 0.000000 35 H 2.795593 7.125435 4.725423 3.519428 0.000000 36 H 7.804263 8.852292 8.521391 5.292208 5.201298 37 H 9.091317 8.502471 9.252832 5.688023 6.804485 38 H 11.009250 9.259747 10.901140 7.068921 8.938573 39 H 9.471134 7.452673 9.514675 5.040311 8.089228 40 H 7.146267 6.508804 7.576459 2.788275 5.628598 41 H 3.371775 5.127281 4.112861 3.184806 4.515871 42 H 3.388295 7.785682 4.639516 6.936892 6.027643 43 H 2.134419 7.874710 3.947426 6.557148 4.532979 44 H 2.797411 5.164553 2.698692 3.628769 2.582701 45 H 4.098317 4.601373 3.800511 2.523083 3.094032 46 H 4.289826 7.314878 6.172594 2.630100 3.062831 47 H 4.443123 8.542943 6.760333 3.901380 2.515374 48 H 3.113506 7.776563 5.645934 3.730000 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305725 0.000000 38 H 4.709712 2.464662 0.000000 39 H 6.293390 4.959748 4.301510 0.000000 40 H 4.752449 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869281 10.176452 7.457806 5.543098 42 H 11.070235 12.230534 13.939313 11.678445 9.571273 43 H 9.653203 11.094013 13.090611 11.585123 9.263792 44 H 5.957501 7.007663 8.972111 8.262017 6.071076 45 H 4.828176 5.471325 7.275499 6.600922 4.537687 46 H 5.804940 6.862497 8.439988 6.354692 4.010014 47 H 5.388621 6.970179 8.868769 7.527595 5.132647 48 H 6.710727 8.106132 9.919332 8.072231 5.681521 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962650 4.503875 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524319 6.482476 6.128975 4.755615 4.375889 47 H 4.896995 6.912706 6.021870 4.917780 4.847730 48 H 3.518084 5.185992 4.624896 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119961134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000014 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000053 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3121 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000003320 -0.000001474 2 9 -0.000001037 -0.000001391 -0.000000285 3 9 0.000001233 0.000003282 0.000001068 4 8 0.000000453 0.000000863 0.000000293 5 7 -0.000002236 0.000000783 0.000001022 6 7 -0.000002226 0.000001504 0.000001364 7 7 -0.000003188 0.000002381 0.000002051 8 7 0.000000699 -0.000000925 -0.000000593 9 7 0.000001234 0.000001183 0.000000141 10 6 -0.000002839 0.000002455 0.000001903 11 6 -0.000002700 0.000001363 0.000001415 12 6 -0.000001453 -0.000000294 0.000000345 13 6 -0.000000050 -0.000000009 0.000000076 14 6 0.000000645 -0.000001212 -0.000000743 15 6 0.000001985 -0.000000895 -0.000001028 16 6 0.000000343 -0.000001663 -0.000000875 17 6 0.000000091 -0.000002932 -0.000001310 18 6 0.000000446 -0.000001689 -0.000000915 19 6 0.000001122 0.000000729 -0.000000016 20 6 0.000000591 -0.000001073 -0.000000610 21 6 0.000000126 -0.000001613 -0.000000788 22 6 0.000000295 -0.000001076 -0.000000573 23 6 0.000000920 0.000000091 -0.000000208 24 6 0.000001382 0.000000699 -0.000000149 25 6 0.000001252 0.000000062 -0.000000342 26 6 0.000000060 0.000000498 0.000000174 27 6 0.000000638 0.000001699 0.000000548 28 6 0.000000703 0.000002118 0.000000700 29 6 0.000000190 0.000001403 0.000000554 30 6 -0.000000372 0.000000194 0.000000204 31 6 -0.000000426 -0.000000228 0.000000031 32 1 -0.000003074 0.000003186 0.000002348 33 1 -0.000002760 0.000000952 0.000001253 34 1 0.000000567 0.000000696 0.000000112 35 1 0.000000212 -0.000001798 -0.000000855 36 1 -0.000000031 -0.000003687 -0.000001598 37 1 -0.000000403 -0.000002559 -0.000001011 38 1 -0.000000088 -0.000001529 -0.000000642 39 1 0.000001912 0.000001605 0.000000135 40 1 0.000001604 0.000000563 -0.000000245 41 1 0.000001007 0.000002293 0.000000701 42 1 0.000000282 0.000001774 0.000000695 43 1 -0.000000780 -0.000000401 0.000000069 44 1 -0.000002017 -0.000000971 0.000000154 45 1 -0.000001642 -0.000000619 0.000000230 46 1 0.000002519 -0.000000165 -0.000000860 47 1 0.000002549 -0.000001727 -0.000001525 48 1 0.000002197 -0.000000601 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001380 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 0.000000044 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= -2.77D-11 DEPred=-1.70D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.52495648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 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R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.099795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944586 6.662034 2 9 0 -2.015807 10.801281 2.890773 3 9 0 2.345743 9.537575 -0.061191 4 8 0 1.107308 8.410630 4.436697 5 7 0 1.135647 11.166840 5.059076 6 7 0 2.180007 10.896478 5.867475 7 7 0 2.709460 12.546096 4.417489 8 7 0 -0.482220 7.355792 6.490056 9 7 0 3.711457 4.228860 12.043210 10 6 0 3.096594 11.747738 5.447575 11 6 0 1.470244 12.146289 4.199446 12 6 0 -0.086475 10.391517 5.136536 13 6 0 -0.045268 9.172133 4.180293 14 6 0 -1.329635 8.305969 4.364291 15 6 0 -1.301525 7.077265 3.445358 16 6 0 -1.462141 7.859046 5.796979 17 6 0 -2.194857 7.254588 8.033990 18 6 0 -0.875715 7.013206 7.768936 19 6 0 2.937655 4.701850 11.323419 20 6 0 0.107756 6.425900 8.697054 21 6 0 -0.142603 6.375372 10.074517 22 6 0 0.779798 5.808006 10.939366 23 6 0 1.975775 5.288812 10.429599 24 6 0 2.242263 5.341764 9.057272 25 6 0 1.310316 5.908208 8.200322 26 6 0 0.058548 9.665425 2.742077 27 6 0 1.172721 9.356788 1.962739 28 6 0 1.261833 9.847920 0.669269 29 6 0 0.281020 10.645959 0.102857 30 6 0 -0.835392 10.960054 0.871439 31 6 0 -0.924254 10.467950 2.162705 32 1 0 4.075245 11.798982 5.903070 33 1 0 0.787077 12.529986 3.453961 34 1 0 0.981004 7.981519 5.302114 35 1 0 -2.195643 8.925355 4.117010 36 1 0 -2.751483 7.049381 8.936273 37 1 0 -1.056458 6.797168 10.478923 38 1 0 0.584959 5.771978 12.005130 39 1 0 3.171350 4.938437 8.670646 40 1 0 1.505944 5.946919 7.135020 41 1 0 1.964462 8.741307 2.369792 42 1 0 0.393643 11.009106 -0.911516 43 1 0 -1.635852 11.580348 0.485822 44 1 0 -0.933749 11.037846 4.901435 45 1 0 -0.172728 10.050781 6.169873 46 1 0 -0.412637 6.478406 3.654122 47 1 0 -2.188531 6.461727 3.609461 48 1 0 -1.281088 7.383865 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454570 3.842764 5.507810 2.825747 0.000000 6 N 5.983043 5.145354 6.084667 3.062229 1.348069 7 N 7.641342 5.263401 5.407593 4.435013 2.188806 8 N 2.555611 5.213264 7.461662 2.802779 4.380558 9 N 9.344181 12.639833 13.287745 9.062440 10.175877 10 C 7.256658 5.793933 5.982901 4.014401 2.081751 11 C 6.585850 3.959069 5.071974 3.760739 1.345452 12 C 4.073050 2.988926 5.801834 2.416362 1.449382 13 C 4.022412 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883039 2.440264 3.839912 15 C 3.722925 3.832240 5.625973 2.926277 5.026780 16 C 1.734530 4.172448 7.185791 2.959169 4.270187 17 C 1.717148 6.250102 9.558297 5.018091 5.937009 18 C 2.539682 6.280589 8.835221 4.121771 5.351784 19 C 8.189204 11.526030 12.383213 8.033191 9.180704 20 C 3.984725 7.574060 9.560229 4.805091 6.063658 21 C 4.697107 8.643132 10.905227 6.122872 7.053136 22 C 6.072069 9.875630 11.720672 7.011820 7.963764 23 C 6.755770 10.156473 11.324556 6.812845 8.006219 24 C 6.293482 9.271634 10.038024 5.661782 7.151341 25 C 4.977496 7.949627 9.082787 4.524179 6.127898 26 C 5.240025 2.369647 3.620210 2.355026 2.963591 27 C 6.417392 3.621397 2.346265 2.649522 3.586776 28 C 7.575367 4.072701 1.343409 4.035244 4.585398 29 C 7.800301 3.615524 2.349150 4.945869 5.056264 30 C 6.866680 2.344419 3.607334 4.794238 4.632933 31 C 5.546920 1.353765 4.062536 3.678431 3.622238 32 H 8.060463 6.868060 6.608899 4.737069 3.123005 33 H 6.736590 3.340922 4.872397 4.247047 2.134494 34 H 4.172159 4.769329 5.748815 0.974185 3.198320 35 H 2.833387 2.248355 6.201320 3.358069 4.124226 36 H 2.453232 7.153045 10.636126 6.081895 6.862645 37 H 4.418212 8.633267 11.409593 6.617676 7.298910 38 H 6.771839 10.729836 12.762295 8.032216 8.812233 39 H 7.120621 9.730697 9.903468 5.851727 7.482013 40 H 4.918026 7.347190 8.086008 3.675558 5.629763 41 H 6.583254 4.511924 2.586329 2.261893 3.715157 42 H 8.832771 4.506222 2.588271 5.988721 6.018590 43 H 7.288760 2.556384 4.508353 5.760336 5.363475 44 H 4.097113 2.295556 6.134618 3.359190 2.079397 45 H 3.530524 3.835712 6.740344 2.707857 2.047267 46 H 4.207400 4.673340 5.547137 2.579951 5.133468 47 H 3.480959 4.402054 6.595011 3.917283 5.940508 48 H 4.618739 3.530183 4.882202 3.304295 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435963 0.000000 9 N 9.216407 11.328373 7.629033 0.000000 10 C 1.319505 1.359532 5.760544 10.020677 0.000000 11 C 2.201843 1.320244 5.657551 11.368085 2.088464 12 C 2.434378 3.602290 3.347277 10.005237 3.473904 13 C 3.282042 4.362158 2.970695 10.018702 4.255707 14 C 4.613879 5.856261 2.477867 10.049936 5.710585 15 C 5.707373 6.851362 3.165285 10.352123 6.720539 16 C 4.743016 6.424460 1.301486 8.885931 6.002172 17 C 6.090696 8.070407 2.308051 7.753284 7.407928 18 C 5.294600 7.395848 1.381209 6.860331 6.601799 19 C 8.289438 10.453524 6.488479 1.157837 9.175802 20 C 5.682148 7.908245 2.466498 5.386130 6.914783 21 C 6.598039 8.843872 3.731611 4.830843 7.795082 22 C 7.319646 9.573941 4.876955 3.508104 8.414733 23 C 7.231916 9.452616 5.082730 2.596118 8.233743 24 C 6.405742 8.581857 4.250849 3.508976 7.402452 25 C 5.575067 7.767174 2.869441 4.832543 6.698396 26 C 3.972933 4.258240 4.435559 11.375898 4.570063 27 C 4.316507 4.308022 5.219140 11.591235 4.643491 28 C 5.381808 4.839931 6.567647 12.920566 5.459658 29 C 6.074514 5.303196 7.225236 13.982813 6.140633 30 C 5.835842 5.258895 6.684632 13.812721 6.084569 31 C 4.852359 4.754642 5.348541 12.571413 5.347471 32 H 2.099454 2.151859 6.391947 9.753994 1.080675 33 H 3.230116 2.150396 6.131988 12.297800 3.149647 34 H 3.202222 4.960392 1.985892 8.184142 4.322185 35 H 5.108401 6.104105 3.321248 10.944201 6.143617 36 H 6.966869 8.969682 3.350734 7.705711 8.273184 37 H 6.967388 9.163695 4.068522 5.637039 8.189655 38 H 8.153250 10.391077 5.836384 3.486783 9.220604 39 H 6.658737 8.728068 4.893583 3.488467 7.533947 40 H 5.153559 7.237580 2.520654 5.648570 6.247171 41 H 4.114002 4.384576 4.988235 10.816154 4.448943 42 H 7.011312 6.010295 8.300428 14.993483 6.949069 43 H 6.632545 5.939059 7.431593 14.704126 6.858795 44 H 3.263233 3.972656 4.035483 10.906199 4.128666 45 H 2.518335 4.195767 2.731532 9.136615 3.753645 46 H 5.580331 6.866374 2.969372 9.614853 6.580048 47 H 6.621916 7.852565 3.465354 10.532031 7.697605 48 H 6.029980 6.830432 4.170217 11.310424 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547807 1.560029 0.000000 15 C 5.826351 3.914167 2.550840 1.534583 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215638 4.762440 4.811308 3.914167 4.678144 18 C 6.677824 4.354931 4.269540 3.669999 4.344968 19 C 10.407880 8.932816 8.938988 8.923503 9.256192 20 C 7.403223 5.333023 5.288321 4.936961 5.476373 21 C 8.391735 6.365236 6.524815 6.143527 6.766203 22 C 9.277773 7.445257 7.594943 7.343102 7.880551 23 C 9.278759 7.635902 7.630113 7.537701 7.919526 24 C 8.396193 6.804058 6.609799 6.600685 6.860319 25 C 7.412573 5.606948 5.352704 5.237722 5.549603 26 C 3.204918 2.506327 1.524002 2.531156 3.007154 27 C 3.587854 3.567804 2.536758 3.624011 3.676449 28 C 4.217592 4.697862 3.806900 4.769329 4.685510 29 C 4.521867 5.053485 4.347886 5.121482 5.139293 30 C 4.218856 4.367513 3.843107 4.414574 4.681708 31 C 3.563532 3.090531 2.553903 3.112149 3.644760 32 H 3.131930 4.459646 5.181402 6.616774 7.566017 33 H 1.081521 2.857831 3.534902 4.811599 5.839050 34 H 4.335959 2.641026 1.931134 2.514723 3.078175 35 H 4.880568 2.763631 2.165413 1.093049 2.160093 36 H 8.138733 5.719278 5.869328 4.950119 5.679199 37 H 8.627233 6.511629 6.807033 6.303954 7.043405 38 H 10.116534 8.304730 8.554900 8.274611 8.861845 39 H 8.650926 7.269074 6.959460 7.081231 7.203113 40 H 6.859378 5.126811 4.640978 4.613303 4.772124 41 H 3.896895 3.818954 2.739077 3.875387 3.820020 42 H 5.345483 6.098431 5.430804 6.173393 6.108627 43 H 4.874334 5.044109 4.688132 5.085062 5.398925 44 H 2.738725 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997293 4.197186 2.769112 2.164535 1.091942 47 H 6.785939 4.711035 3.502246 2.169954 1.092060 48 H 5.787808 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155520 3.758543 2.487136 3.722535 1.400321 26 C 3.861078 6.236531 5.759899 10.323070 6.779285 27 C 4.887445 7.253959 6.587898 10.602159 7.421271 28 C 6.137512 8.538922 7.937883 11.949951 8.802695 29 C 6.574839 8.974086 8.561758 12.972708 9.575966 30 C 5.854059 8.178066 7.946994 12.753231 9.093313 31 C 4.505956 6.812643 6.585396 11.492647 7.752479 32 H 6.796837 8.031595 7.134222 9.002421 7.239981 33 H 5.689147 7.595947 7.198524 11.306329 8.075355 34 H 2.495766 4.251784 3.235776 7.130275 3.835118 35 H 2.120692 4.258426 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817963 2.735486 2.724586 4.588733 2.160623 38 H 6.862041 5.069069 4.649683 2.673029 3.405686 39 H 6.185237 5.879291 4.636430 2.673536 3.405708 40 H 3.775727 4.026670 2.685353 4.598117 2.150419 41 H 4.926013 7.182855 6.340639 9.870753 6.988756 42 H 7.640073 10.040857 9.639955 13.998111 10.649513 43 H 6.487423 8.717771 8.630201 13.626600 9.850525 44 H 3.344542 5.071128 4.942030 9.817051 6.063126 45 H 2.570085 3.922069 3.504006 8.052614 4.427762 46 H 2.756712 4.791869 4.175182 8.555625 5.069983 47 H 2.695437 4.495012 4.396459 9.427625 5.581920 48 H 3.437629 5.711869 5.399779 10.230785 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039253 9.088203 9.051437 7.958917 6.743593 27 C 8.741845 9.660646 9.427675 8.221724 7.128750 28 C 10.123720 11.046636 10.796260 9.572109 8.499437 29 C 10.855936 11.877899 11.756395 10.590680 9.437937 30 C 10.305140 11.424343 11.464034 10.394470 9.156295 31 C 8.941864 10.082095 10.177189 9.156400 7.889066 32 H 8.037833 8.492117 8.202412 7.416501 6.900972 33 H 9.087097 10.060634 10.124581 9.229583 8.163924 34 H 5.159266 6.045101 5.876338 4.760283 3.578641 35 H 6.797740 8.069427 8.394876 7.546079 6.169956 36 H 2.925088 4.245390 5.260854 5.279023 4.282768 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330676 9.134840 8.768144 7.507094 6.515323 42 H 11.935324 12.947740 12.800227 11.615201 10.482606 43 H 11.012023 12.183263 12.308777 11.288467 10.018313 44 H 7.008948 8.169705 8.489837 7.733265 6.498589 45 H 5.362442 6.454185 6.740748 6.028606 4.845931 46 H 6.426897 7.412565 7.281946 6.126539 4.895061 47 H 6.781609 7.935102 8.076600 7.110900 5.798648 48 H 7.826550 8.927471 8.917194 7.806482 6.524533 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469475 6.254166 7.026241 7.080640 33 H 3.040270 3.527272 3.895302 3.877569 3.430235 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020733 4.064975 36 H 7.287525 8.327886 9.606345 10.008031 9.165496 37 H 8.326400 9.167676 10.531423 11.147411 10.472929 38 H 10.061818 10.679229 12.065372 12.865153 12.364975 39 H 8.196456 8.277219 9.579734 10.692839 10.636799 40 H 5.934660 6.204090 7.555351 8.545918 8.357381 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987368 4.914034 4.965439 4.031947 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348273 3.695838 4.802793 5.519161 5.292185 47 H 4.008167 4.731922 5.658272 5.991890 5.437159 48 H 2.668165 3.178416 3.940006 4.283141 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974557 4.164678 0.000000 34 H 4.434889 4.950606 4.913433 0.000000 35 H 2.795592 7.125432 4.725423 3.519429 0.000000 36 H 7.804268 8.852301 8.521395 5.292206 5.201301 37 H 9.091292 8.502408 9.252779 5.687995 6.804473 38 H 11.009232 9.259698 10.901101 7.068899 8.938566 39 H 9.471155 7.452757 9.514734 5.040334 8.089235 40 H 7.146292 6.508890 7.576525 2.788315 5.628606 41 H 3.371774 5.127263 4.112875 3.184805 4.515874 42 H 3.388295 7.785671 4.639532 6.936893 6.027645 43 H 2.134418 7.874707 3.947436 6.557148 4.532978 44 H 2.797412 5.164554 2.698686 3.628768 2.582696 45 H 4.098319 4.601377 3.800508 2.523083 3.094029 46 H 4.289818 7.314874 6.172601 2.630107 3.062831 47 H 4.443120 8.542940 6.760339 3.901384 2.515376 48 H 3.113500 7.776561 5.645943 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305752 0.000000 38 H 4.709722 2.464664 0.000000 39 H 6.293376 4.959749 4.301510 0.000000 40 H 4.752433 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869253 10.176428 7.457826 5.543126 42 H 11.070239 12.230508 13.939291 11.678463 9.571295 43 H 9.653208 11.093989 13.090593 11.585143 9.263814 44 H 5.957510 7.007623 8.972085 8.262056 6.071124 45 H 4.828182 5.471278 7.275470 6.600969 4.537746 46 H 5.804940 6.862509 8.439998 6.354681 4.009997 47 H 5.388616 6.970196 8.868780 7.527571 5.132615 48 H 6.710726 8.106136 9.919337 8.072227 5.681514 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962650 4.503876 0.000000 45 H 4.552244 7.168350 6.065373 1.778310 0.000000 46 H 3.524319 6.482467 6.128964 4.755612 4.375891 47 H 4.897001 6.912706 6.021865 4.917778 4.847729 48 H 3.518095 5.185989 4.624887 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117003324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000035 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2752 388. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 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 0.000000013 -0.000003231 -0.000001451 2 9 -0.000000939 -0.000001420 -0.000000310 3 9 0.000001325 0.000003260 0.000001004 4 8 0.000000520 0.000000974 0.000000141 5 7 -0.000001897 0.000000899 0.000001005 6 7 -0.000002242 0.000001291 0.000001068 7 7 -0.000002941 0.000002175 0.000001646 8 7 0.000000508 -0.000001060 -0.000000542 9 7 0.000001242 0.000001228 0.000000151 10 6 -0.000003126 0.000002713 0.000002428 11 6 -0.000002845 0.000001452 0.000001581 12 6 -0.000001778 -0.000000327 0.000000419 13 6 0.000000016 0.000000099 -0.000000140 14 6 0.000000476 -0.000001333 -0.000000727 15 6 0.000002152 -0.000000825 -0.000001034 16 6 0.000000608 -0.000001604 -0.000000925 17 6 0.000000229 -0.000002931 -0.000001386 18 6 0.000000481 -0.000001752 -0.000000767 19 6 0.000001174 0.000000629 0.000000057 20 6 0.000000653 -0.000001096 -0.000000739 21 6 0.000000122 -0.000001688 -0.000000836 22 6 0.000000260 -0.000001109 -0.000000536 23 6 0.000000871 0.000000166 -0.000000373 24 6 0.000001518 0.000000670 -0.000000025 25 6 0.000001057 0.000000238 -0.000000291 26 6 -0.000000016 0.000000474 0.000000312 27 6 0.000000634 0.000001731 0.000000485 28 6 0.000000608 0.000002107 0.000000875 29 6 0.000000232 0.000001386 0.000000530 30 6 -0.000000381 0.000000227 0.000000163 31 6 -0.000000472 -0.000000205 0.000000200 32 1 -0.000003055 0.000003198 0.000002303 33 1 -0.000002774 0.000000885 0.000001255 34 1 0.000000508 0.000000573 0.000000200 35 1 0.000000174 -0.000001818 -0.000000871 36 1 -0.000000071 -0.000003617 -0.000001604 37 1 -0.000000431 -0.000002620 -0.000001001 38 1 -0.000000108 -0.000001567 -0.000000651 39 1 0.000001913 0.000001661 0.000000130 40 1 0.000001654 0.000000590 -0.000000233 41 1 0.000001015 0.000002268 0.000000658 42 1 0.000000254 0.000001782 0.000000690 43 1 -0.000000751 -0.000000395 0.000000036 44 1 -0.000001993 -0.000000944 0.000000177 45 1 -0.000001564 -0.000000626 0.000000207 46 1 0.000002487 -0.000000184 -0.000000840 47 1 0.000002510 -0.000001741 -0.000001536 48 1 0.000002172 -0.000000581 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001385 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 0.000000053 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= 0.00D+00 DEPred=-2.10D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.41119220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00000 -0.00000 3.12110 D3 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11211 -0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 0.00000 -0.00000 -0.00000 1.22660 D6 -0.89399 0.00000 0.00000 -0.00000 -0.00000 -0.89399 D7 -2.99175 -0.00000 0.00000 -0.00000 -0.00000 -2.99175 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00001 0.00001 3.08405 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D11 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07848 0.00000 0.00000 -0.00000 -0.00000 -3.07848 D13 0.07126 -0.00000 0.00000 -0.00001 -0.00001 0.07125 D14 -1.57553 -0.00000 0.00000 -0.00001 -0.00001 -1.57554 D15 2.56948 -0.00000 0.00000 -0.00001 -0.00001 2.56947 D16 0.51650 -0.00000 0.00000 -0.00001 -0.00001 0.51649 D17 1.48812 -0.00000 0.00000 -0.00000 -0.00000 1.48811 D18 -0.65006 -0.00000 0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70304 -0.00000 0.00000 -0.00000 -0.00000 -2.70304 D20 -0.00323 -0.00000 0.00000 -0.00001 -0.00001 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00127 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12776 D28 0.01251 -0.00000 0.00000 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D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.487730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944588 6.662036 2 9 0 -2.015804 10.801286 2.890778 3 9 0 2.345735 9.537570 -0.061197 4 8 0 1.107305 8.410623 4.436693 5 7 0 1.135657 11.166832 5.059071 6 7 0 2.180013 10.896472 5.867475 7 7 0 2.709476 12.546081 4.417481 8 7 0 -0.482222 7.355793 6.490058 9 7 0 3.711462 4.228875 12.043216 10 6 0 3.096603 11.747730 5.447576 11 6 0 1.470259 12.146276 4.199437 12 6 0 -0.086469 10.391515 5.136534 13 6 0 -0.045269 9.172130 4.180291 14 6 0 -1.329639 8.305972 4.364293 15 6 0 -1.301537 7.077268 3.445358 16 6 0 -1.462142 7.859049 5.796981 17 6 0 -2.194859 7.254589 8.033991 18 6 0 -0.875717 7.013206 7.768938 19 6 0 2.937658 4.701860 11.323423 20 6 0 0.107755 6.425901 8.697056 21 6 0 -0.142621 6.375338 10.074514 22 6 0 0.779781 5.807975 10.939364 23 6 0 1.975777 5.288818 10.429602 24 6 0 2.242281 5.341805 9.057280 25 6 0 1.310333 5.908246 8.200329 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172716 9.356783 1.962735 28 6 0 1.261827 9.847917 0.669266 29 6 0 0.281016 10.645961 0.102857 30 6 0 -0.835393 10.960058 0.871441 31 6 0 -0.924255 10.467952 2.162708 32 1 0 4.075252 11.798975 5.903074 33 1 0 0.787096 12.529968 3.453947 34 1 0 0.981001 7.981514 5.302111 35 1 0 -2.195644 8.925361 4.117015 36 1 0 -2.751485 7.049385 8.936274 37 1 0 -1.056491 6.797103 10.478918 38 1 0 0.584928 5.771920 12.005124 39 1 0 3.171382 4.938507 8.670657 40 1 0 1.505975 5.946983 7.135031 41 1 0 1.964456 8.741299 2.369784 42 1 0 0.393638 11.009109 -0.911516 43 1 0 -1.635852 11.580356 0.485827 44 1 0 -0.933740 11.037848 4.901435 45 1 0 -0.172720 10.050779 6.169872 46 1 0 -0.412652 6.478404 3.654120 47 1 0 -2.188547 6.461736 3.609462 48 1 0 -1.281100 7.383870 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225983 4.799451 0.000000 5 N 5.454575 3.842763 5.507806 2.825747 0.000000 6 N 5.983046 5.145354 6.084672 3.062235 1.348069 7 N 7.641347 5.263402 5.407588 4.435013 2.188806 8 N 2.555611 5.213263 7.461665 2.802779 4.380556 9 N 9.344183 12.639829 13.287749 9.062441 10.175868 10 C 7.256661 5.793935 5.982909 4.014409 2.081751 11 C 6.585855 3.959069 5.071963 3.760736 1.345452 12 C 4.073054 2.988924 5.801831 2.416363 1.449383 13 C 4.022414 2.863564 4.882691 1.405014 2.479047 14 C 2.842272 2.978030 5.883041 2.440264 3.839912 15 C 3.722921 3.832237 5.625976 2.926277 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270187 17 C 1.717148 6.250100 9.558298 5.018093 5.937013 18 C 2.539683 6.280589 8.835224 4.121773 5.351786 19 C 8.189206 11.526027 12.383217 8.033192 9.180696 20 C 3.984725 7.574058 9.560232 4.805092 6.063657 21 C 4.697106 8.643141 10.905241 6.122886 7.053161 22 C 6.072069 9.875636 11.720685 7.011832 7.963783 23 C 6.755771 10.156470 11.324559 6.812846 8.006213 24 C 6.293485 9.271622 10.038017 5.661770 7.151309 25 C 4.977499 7.949614 9.082779 4.524165 6.127865 26 C 5.240026 2.369646 3.620210 2.355026 2.963590 27 C 6.417393 3.621397 2.346265 2.649522 3.586774 28 C 7.575367 4.072701 1.343409 4.035244 4.585395 29 C 7.800301 3.615524 2.349150 4.945869 5.056261 30 C 6.866680 2.344419 3.607334 4.794238 4.632930 31 C 5.546920 1.353764 4.062536 3.678430 3.622236 32 H 8.060465 6.868062 6.608912 4.737079 3.123005 33 H 6.736596 3.340921 4.872375 4.247038 2.134493 34 H 4.172159 4.769327 5.748816 0.974185 3.198318 35 H 2.833386 2.248353 6.201321 3.358069 4.124225 36 H 2.453231 7.153042 10.636128 6.081896 6.862648 37 H 4.418209 8.633286 11.409616 6.617699 7.298957 38 H 6.771837 10.729848 12.762315 8.032234 8.812266 39 H 7.120625 9.730677 9.903452 5.851705 7.481962 40 H 4.918031 7.347167 8.085989 3.675525 5.629704 41 H 6.583255 4.511924 2.586328 2.261894 3.715155 42 H 8.832771 4.506222 2.588272 5.988721 6.018586 43 H 7.288760 2.556385 4.508353 5.760336 5.363472 44 H 4.097119 2.295553 6.134615 3.359191 2.079397 45 H 3.530530 3.835710 6.740343 2.707857 2.047267 46 H 4.207396 4.673339 5.547142 2.579954 5.133469 47 H 3.480953 4.402050 6.595014 3.917284 5.940507 48 H 4.618735 3.530180 4.882205 3.304294 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216396 11.328359 7.629034 0.000000 10 C 1.319505 1.359532 5.760544 10.020664 0.000000 11 C 2.201843 1.320244 5.657548 11.368073 2.088464 12 C 2.434378 3.602291 3.347275 10.005232 3.473905 13 C 3.282046 4.362158 2.970695 10.018702 4.255712 14 C 4.613882 5.856262 2.477868 10.049939 5.710588 15 C 5.707378 6.851362 3.165288 10.352133 6.720545 16 C 4.743016 6.424460 1.301486 8.885932 6.002173 17 C 6.090698 8.070410 2.308050 7.753286 7.407929 18 C 5.294601 7.395849 1.381209 6.860332 6.601800 19 C 8.289428 10.453512 6.488480 1.157837 9.175791 20 C 5.682146 7.908243 2.466498 5.386132 6.914781 21 C 6.598065 8.843899 3.731614 4.830843 7.795109 22 C 7.319666 9.573962 4.876958 3.508104 8.414754 23 C 7.231908 9.452607 5.082731 2.596118 8.233734 24 C 6.405705 8.581818 4.250847 3.508976 7.402412 25 C 5.575029 7.767135 2.869438 4.832544 6.698357 26 C 3.972937 4.258240 4.435560 11.375898 4.570069 27 C 4.316513 4.308019 5.219142 11.591237 4.643500 28 C 5.381813 4.839927 6.567649 12.920568 5.459665 29 C 6.074517 5.303193 7.225238 13.982814 6.140639 30 C 5.835843 5.258893 6.684632 13.812721 6.084573 31 C 4.852361 4.754642 5.348541 12.571412 5.347475 32 H 2.099454 2.151859 6.391947 9.753979 1.080675 33 H 3.230116 2.150396 6.131984 12.297789 3.149647 34 H 3.202225 4.960390 1.985892 8.184144 4.322189 35 H 5.108401 6.104105 3.321249 10.944201 6.143618 36 H 6.966870 8.969685 3.350733 7.705715 8.273185 37 H 6.967438 9.163747 4.068528 5.637038 8.189707 38 H 8.153286 10.391116 5.836388 3.486782 9.220643 39 H 6.658677 8.728004 4.893579 3.488469 7.533881 40 H 5.153490 7.237512 2.520647 5.648570 6.247101 41 H 4.114009 4.384573 4.988238 10.816158 4.448954 42 H 7.011315 6.010291 8.300430 14.993485 6.949074 43 H 6.632546 5.939058 7.431594 14.704125 6.858797 44 H 3.263231 3.972656 4.035482 10.906193 4.128664 45 H 2.518331 4.195766 2.731531 9.136608 3.753641 46 H 5.580339 6.866375 2.969377 9.614865 6.580058 47 H 6.621920 7.852565 3.465359 10.532045 7.697611 48 H 6.029984 6.830431 4.170220 11.310433 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215642 4.762443 4.811310 3.914166 4.678143 18 C 6.677825 4.354932 4.269541 3.670000 4.344971 19 C 10.407871 8.932812 8.938988 8.923505 9.256201 20 C 7.403221 5.333023 5.288322 4.936963 5.476378 21 C 8.391760 6.365255 6.524829 6.143532 6.766203 22 C 9.277793 7.445271 7.594954 7.343106 7.880553 23 C 9.278752 7.635898 7.630113 7.537703 7.919534 24 C 8.396159 6.804035 6.609788 6.600684 6.860332 25 C 7.412539 5.606924 5.352691 5.237720 5.549615 26 C 3.204914 2.506326 1.524001 2.531156 3.007154 27 C 3.587846 3.567803 2.536758 3.624012 3.676451 28 C 4.217583 4.697859 3.806900 4.769330 4.685512 29 C 4.521859 5.053483 4.347885 5.121483 5.139295 30 C 4.218851 4.367510 3.843107 4.414574 4.681709 31 C 3.563528 3.090529 2.553902 3.112149 3.644760 32 H 3.131930 4.459647 5.181408 6.616779 7.566026 33 H 1.081521 2.857831 3.534895 4.811595 5.839041 34 H 4.335956 2.641025 1.931134 2.514723 3.078177 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138737 5.719280 5.869329 4.950118 5.679198 37 H 8.627282 6.511667 6.807057 6.303962 7.043402 38 H 10.116569 8.304755 8.554916 8.274617 8.861844 39 H 8.650871 7.269038 6.959440 7.081228 7.203129 40 H 6.859317 5.126766 4.640950 4.613298 4.772143 41 H 3.896887 3.818954 2.739078 3.875388 3.820022 42 H 5.345475 6.098429 5.430803 6.173393 6.108628 43 H 4.874330 5.044107 4.688131 5.085062 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997291 4.197188 2.769113 2.164536 1.091942 47 H 6.785936 4.711034 3.502245 2.169954 1.092061 48 H 5.787803 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759900 10.323071 6.779286 27 C 4.887446 7.253960 6.587900 10.602162 7.421273 28 C 6.137513 8.538923 7.937885 11.949954 8.802698 29 C 6.574839 8.974087 8.561760 12.972709 9.575968 30 C 5.854059 8.178066 7.946995 12.753231 9.093313 31 C 4.505956 6.812643 6.585396 11.492646 7.752479 32 H 6.796838 8.031596 7.134222 9.002408 7.239978 33 H 5.689145 7.595952 7.198525 11.306320 8.075353 34 H 2.495765 4.251785 3.235778 7.130276 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817968 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598118 2.150419 41 H 4.926014 7.182858 6.340643 9.870757 6.988760 42 H 7.640073 10.040858 9.639957 13.998113 10.649515 43 H 6.487423 8.717771 8.630202 13.626600 9.850526 44 H 3.344544 5.071131 4.942032 9.817047 6.063126 45 H 2.570086 3.922074 3.504008 8.052608 4.427761 46 H 2.756712 4.791868 4.175185 8.555636 5.069989 47 H 2.695438 4.495010 4.396463 9.427637 5.581926 48 H 3.437629 5.711868 5.399781 10.230793 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039265 9.088214 9.051437 7.958906 6.743581 27 C 8.741859 9.660658 9.427677 8.221715 7.128740 28 C 10.123733 11.046647 10.796262 9.572101 8.499428 29 C 10.855949 11.877910 11.756396 10.590671 9.437928 30 C 10.305151 11.424352 11.464034 10.394460 9.156284 31 C 8.941875 10.082104 10.177188 9.156389 7.889054 32 H 8.037861 8.492139 8.202402 7.416458 6.900931 33 H 9.087121 10.060652 10.124574 9.229551 8.163892 34 H 5.159279 6.045112 5.876339 4.760272 3.578626 35 H 6.797743 8.069430 8.394877 7.546077 6.169953 36 H 2.925081 4.245387 5.260858 5.279032 4.282777 37 H 1.084706 2.135950 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330691 9.134853 8.768148 7.507086 6.515314 42 H 11.935336 12.947751 12.800229 11.615193 10.482597 43 H 11.012033 12.183272 12.308777 11.288457 10.018303 44 H 7.008967 8.169719 8.489833 7.733244 6.498567 45 H 5.362463 6.454201 6.740743 6.028582 4.845904 46 H 6.426897 7.412568 7.281955 6.126555 4.895077 47 H 6.781606 7.935102 8.076611 7.110922 5.798670 48 H 7.826551 8.927474 8.917202 7.806493 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469487 6.254177 7.026249 7.080645 33 H 3.040258 3.527254 3.895281 3.877551 3.430222 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064975 36 H 7.287525 8.327887 9.606346 10.008030 9.165495 37 H 8.326422 9.167699 10.531445 11.147433 10.472950 38 H 10.061835 10.679247 12.065390 12.865169 12.364990 39 H 8.196437 8.277201 9.579717 10.692822 10.636780 40 H 5.934636 6.204067 7.555330 8.545898 8.357361 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914031 4.965436 4.031944 45 H 3.457133 4.471223 5.688211 6.113001 5.416575 46 H 3.348275 3.695842 4.802796 5.519164 5.292186 47 H 4.008166 4.731923 5.658273 5.991890 5.437158 48 H 2.668163 3.178417 3.940007 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950612 4.913426 0.000000 35 H 2.795592 7.125433 4.725419 3.519429 0.000000 36 H 7.804266 8.852302 8.521400 5.292207 5.201298 37 H 9.091313 8.502462 9.252825 5.688017 6.804481 38 H 11.009247 9.259739 10.901134 7.068915 8.938570 39 H 9.471136 7.452685 9.514682 5.040314 8.089230 40 H 7.146270 6.508818 7.576468 2.788280 5.628600 41 H 3.371775 5.127278 4.112858 3.184807 4.515876 42 H 3.388295 7.785679 4.639513 6.936893 6.027645 43 H 2.134419 7.874711 3.947426 6.557148 4.532979 44 H 2.797409 5.164552 2.698689 3.628767 2.582695 45 H 4.098317 4.601373 3.800510 2.523082 3.094028 46 H 4.289819 7.314886 6.172593 2.630111 3.062831 47 H 4.443119 8.542948 6.760331 3.901387 2.515375 48 H 3.113499 7.776569 5.645932 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869277 10.176447 7.457808 5.543102 42 H 11.070238 12.230529 13.939309 11.678446 9.571276 43 H 9.653207 11.094009 13.090608 11.585125 9.263794 44 H 5.957513 7.007660 8.972110 8.262023 6.071084 45 H 4.828186 5.471320 7.275496 6.600930 4.537697 46 H 5.804939 6.862505 8.439998 6.354702 4.010022 47 H 5.388614 6.970183 8.868774 7.527600 5.132650 48 H 6.710724 8.106135 9.919337 8.072240 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503873 0.000000 45 H 4.552244 7.168347 6.065371 1.778310 0.000000 46 H 3.524324 6.482470 6.128965 4.755613 4.375894 47 H 4.897003 6.912707 6.021864 4.917777 4.847731 48 H 3.518096 5.185990 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118532488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000018 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2585 2495. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000080 -0.000003212 -0.000001411 2 9 -0.000001123 -0.000001325 -0.000000282 3 9 0.000001162 0.000003283 0.000001129 4 8 0.000000498 0.000001012 0.000000304 5 7 -0.000002488 0.000000770 0.000000858 6 7 -0.000002236 0.000001671 0.000001821 7 7 -0.000003492 0.000002528 0.000002379 8 7 0.000000806 -0.000001028 -0.000000580 9 7 0.000001273 0.000001154 0.000000168 10 6 -0.000002529 0.000002268 0.000001382 11 6 -0.000002399 0.000001359 0.000001244 12 6 -0.000001440 -0.000000230 0.000000303 13 6 -0.000000008 -0.000000213 0.000000217 14 6 0.000000651 -0.000001107 -0.000000688 15 6 0.000001958 -0.000000953 -0.000001044 16 6 0.000000235 -0.000001667 -0.000000918 17 6 0.000000165 -0.000002962 -0.000001345 18 6 0.000000373 -0.000001657 -0.000000857 19 6 0.000001100 0.000000742 -0.000000025 20 6 0.000000533 -0.000001036 -0.000000674 21 6 0.000000130 -0.000001655 -0.000000729 22 6 0.000000173 -0.000001004 -0.000000509 23 6 0.000000908 0.000000104 -0.000000198 24 6 0.000001361 0.000000730 -0.000000354 25 6 0.000001365 0.000000032 -0.000000312 26 6 0.000000084 0.000000506 0.000000207 27 6 0.000000664 0.000001649 0.000000572 28 6 0.000000760 0.000002157 0.000000501 29 6 0.000000153 0.000001407 0.000000649 30 6 -0.000000342 0.000000199 0.000000184 31 6 -0.000000418 -0.000000182 -0.000000211 32 1 -0.000003095 0.000003152 0.000002379 33 1 -0.000002751 0.000000941 0.000001309 34 1 0.000000537 0.000000637 0.000000040 35 1 0.000000173 -0.000001911 -0.000000849 36 1 -0.000000051 -0.000003686 -0.000001585 37 1 -0.000000402 -0.000002547 -0.000000990 38 1 -0.000000097 -0.000001520 -0.000000643 39 1 0.000001936 0.000001587 0.000000125 40 1 0.000001625 0.000000541 -0.000000242 41 1 0.000001003 0.000002267 0.000000730 42 1 0.000000285 0.000001764 0.000000715 43 1 -0.000000777 -0.000000409 0.000000087 44 1 -0.000002004 -0.000001001 0.000000238 45 1 -0.000001666 -0.000000667 0.000000237 46 1 0.000002547 -0.000000165 -0.000000829 47 1 0.000002580 -0.000001718 -0.000001541 48 1 0.000002200 -0.000000603 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000073 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= 1.00D-11 DEPred=-1.49D-11 R=-6.72D-01 Trust test=-6.72D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.07867629D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.436372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.944613 6.662043 2 9 0 -2.015810 10.801272 2.890765 3 9 0 2.345752 9.537579 -0.061186 4 8 0 1.107314 8.410640 4.436703 5 7 0 1.135635 11.166852 5.059075 6 7 0 2.179996 10.896499 5.867475 7 7 0 2.709440 12.546117 4.417485 8 7 0 -0.482218 7.355786 6.490055 9 7 0 3.711446 4.228824 12.043200 10 6 0 3.096579 11.747762 5.447572 11 6 0 1.470226 12.146302 4.199443 12 6 0 -0.086483 10.391522 5.136535 13 6 0 -0.045267 9.172136 4.180294 14 6 0 -1.329629 8.305965 4.364291 15 6 0 -1.301508 7.077257 3.445363 16 6 0 -1.462136 7.859049 5.796980 17 6 0 -2.194848 7.254613 8.033999 18 6 0 -0.875711 7.013212 7.768939 19 6 0 2.937647 4.701821 11.323412 20 6 0 0.107757 6.425898 8.697055 21 6 0 -0.142590 6.375390 10.074520 22 6 0 0.779808 5.808016 10.939368 23 6 0 1.975770 5.288793 10.429595 24 6 0 2.242246 5.341724 9.057265 25 6 0 1.310303 5.908178 8.200317 26 6 0 0.058550 9.665426 2.742077 27 6 0 1.172727 9.356792 1.962742 28 6 0 1.261839 9.847921 0.669272 29 6 0 0.281024 10.645954 0.102856 30 6 0 -0.835391 10.960045 0.871434 31 6 0 -0.924254 10.467944 2.162701 32 1 0 4.075229 11.799013 5.903068 33 1 0 0.787057 12.529993 3.453957 34 1 0 0.981007 7.981524 5.302118 35 1 0 -2.195640 8.925345 4.117005 36 1 0 -2.751471 7.049417 8.936286 37 1 0 -1.056433 6.797210 10.478931 38 1 0 0.584978 5.772004 12.005133 39 1 0 3.171322 4.938375 8.670634 40 1 0 1.505921 5.946873 7.135012 41 1 0 1.964470 8.741315 2.369799 42 1 0 0.393647 11.009099 -0.911518 43 1 0 -1.635854 11.580335 0.485813 44 1 0 -0.933760 11.037844 4.901433 45 1 0 -0.172734 10.050787 6.169873 46 1 0 -0.412617 6.478405 3.654133 47 1 0 -2.188511 6.461715 3.609464 48 1 0 -1.281068 7.383854 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824979 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662372 4.225985 4.799451 0.000000 5 N 5.454547 3.842762 5.507811 2.825748 0.000000 6 N 5.983023 5.145353 6.084666 3.062229 1.348069 7 N 7.641319 5.263397 5.407593 4.435014 2.188806 8 N 2.555611 5.213269 7.461662 2.802781 4.380568 9 N 9.344181 12.639842 13.287745 9.062444 10.175905 10 C 7.256637 5.793930 5.982898 4.014401 2.081751 11 C 6.585826 3.959064 5.071975 3.760740 1.345452 12 C 4.073028 2.988927 5.801835 2.416362 1.449382 13 C 4.022404 2.863566 4.882691 1.405013 2.479048 14 C 2.842274 2.978033 5.883039 2.440264 3.839912 15 C 3.722940 3.832244 5.625973 2.926275 5.026780 16 C 1.734530 4.172448 7.185791 2.959169 4.270185 17 C 1.717148 6.250096 9.558295 5.018088 5.936995 18 C 2.539682 6.280590 8.835220 4.121770 5.351785 19 C 8.189204 11.526039 12.383213 8.033195 9.180730 20 C 3.984724 7.574063 9.560228 4.805092 6.063668 21 C 4.697108 8.643131 10.905220 6.122865 7.053131 22 C 6.072069 9.875631 11.720666 7.011816 7.963767 23 C 6.755769 10.156480 11.324556 6.812848 8.006241 24 C 6.293481 9.271646 10.038030 5.661793 7.151379 25 C 4.977495 7.949638 9.082794 4.524192 6.127933 26 C 5.240019 2.369647 3.620210 2.355026 2.963591 27 C 6.417388 3.621397 2.346265 2.649522 3.586777 28 C 7.575364 4.072701 1.343409 4.035244 4.585398 29 C 7.800296 3.615523 2.349150 4.945869 5.056263 30 C 6.866674 2.344419 3.607334 4.794238 4.632931 31 C 5.546912 1.353765 4.062536 3.678431 3.622236 32 H 8.060442 6.868057 6.608895 4.737068 3.123005 33 H 6.736566 3.340917 4.872401 4.247049 2.134494 34 H 4.172153 4.769330 5.748814 0.974185 3.198326 35 H 2.833386 2.248356 6.201318 3.358069 4.124226 36 H 2.453232 7.153037 10.636124 6.081890 6.862626 37 H 4.418213 8.633260 11.409581 6.617663 7.298888 38 H 6.771839 10.729834 12.762286 8.032208 8.812227 39 H 7.120620 9.730714 9.903481 5.851746 7.482066 40 H 4.918023 7.347205 8.086022 3.675583 5.629815 41 H 6.583251 4.511924 2.586329 2.261893 3.715158 42 H 8.832767 4.506222 2.588271 5.988721 6.018589 43 H 7.288753 2.556384 4.508353 5.760336 5.363473 44 H 4.097086 2.295557 6.134621 3.359190 2.079397 45 H 3.530499 3.835714 6.740345 2.707855 2.047268 46 H 4.207414 4.673344 5.547139 2.579950 5.133467 47 H 3.480982 4.402057 6.595010 3.917281 5.940507 48 H 4.618752 3.530188 4.882200 3.304292 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473437 6.435974 0.000000 9 N 9.216442 11.328412 7.629032 0.000000 10 C 1.319505 1.359532 5.760557 10.020719 0.000000 11 C 2.201843 1.320244 5.657560 11.368116 2.088464 12 C 2.434379 3.602290 3.347285 10.005255 3.473904 13 C 3.282042 4.362158 2.970698 10.018708 4.255707 14 C 4.613880 5.856261 2.477866 10.049934 5.710585 15 C 5.707372 6.851361 3.165275 10.352106 6.720538 16 C 4.743016 6.424458 1.301486 8.885930 6.002171 17 C 6.090683 8.070392 2.308051 7.753284 7.407914 18 C 5.294603 7.395849 1.381209 6.860331 6.601802 19 C 8.289470 10.453559 6.488478 1.157837 9.175840 20 C 5.682162 7.908258 2.466497 5.386130 6.914798 21 C 6.598034 8.843867 3.731610 4.830844 7.795078 22 C 7.319650 9.573946 4.876954 3.508105 8.414739 23 C 7.231944 9.452645 5.082730 2.596118 8.233775 24 C 6.405790 8.581905 4.250849 3.508975 7.402505 25 C 5.575111 7.767216 2.869442 4.832543 6.698443 26 C 3.972931 4.258238 4.435562 11.375904 4.570060 27 C 4.316506 4.308021 5.219141 11.591237 4.643489 28 C 5.381807 4.839929 6.567648 12.920568 5.459654 29 C 6.074512 5.303192 7.225238 13.982817 6.140629 30 C 5.835840 5.258891 6.684634 13.812728 6.084565 31 C 4.852358 4.754638 5.348543 12.571420 5.347468 32 H 2.099454 2.151859 6.391959 9.754042 1.080675 33 H 3.230116 2.150396 6.131996 12.297828 3.149647 34 H 3.202230 4.960399 1.985893 8.184147 4.322193 35 H 5.108403 6.104104 3.321249 10.944202 6.143617 36 H 6.966851 8.969661 3.350734 7.705710 8.273165 37 H 6.967364 9.163670 4.068520 5.637040 8.189630 38 H 8.153244 10.391071 5.836382 3.486783 9.220598 39 H 6.658804 8.728136 4.893583 3.488467 7.534021 40 H 5.153623 7.237641 2.520655 5.648570 6.247237 41 H 4.114001 4.384577 4.988235 10.816155 4.448942 42 H 7.011310 6.010291 8.300429 14.993487 6.949064 43 H 6.632543 5.939053 7.431596 14.704133 6.858790 44 H 3.263233 3.972656 4.035489 10.906216 4.128666 45 H 2.518335 4.195767 2.731543 9.136634 3.753645 46 H 5.580330 6.866373 2.969359 9.614830 6.580046 47 H 6.621916 7.852564 3.465343 10.532009 7.697604 48 H 6.029978 6.830431 4.170209 11.310406 6.892926 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826351 3.914167 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215623 4.762426 4.811302 3.914167 4.678151 18 C 6.677824 4.354929 4.269539 3.669998 4.344965 19 C 10.407909 8.932833 8.938994 8.923501 9.256176 20 C 7.403233 5.333029 5.288323 4.936960 5.476365 21 C 8.391730 6.365230 6.524811 6.143525 6.766198 22 C 9.277777 7.445257 7.594941 7.343099 7.880543 23 C 9.278783 7.635916 7.630118 7.537699 7.919511 24 C 8.396233 6.804084 6.609811 6.600683 6.860300 25 C 7.412609 5.606973 5.352716 5.237721 5.549585 26 C 3.204916 2.506328 1.524002 2.531156 3.007156 27 C 3.587854 3.567805 2.536758 3.624011 3.676449 28 C 4.217593 4.697863 3.806901 4.769329 4.685510 29 C 4.521866 5.053486 4.347886 5.121482 5.139295 30 C 4.218853 4.367513 3.843108 4.414574 4.681711 31 C 3.563529 3.090532 2.553903 3.112150 3.644763 32 H 3.131930 4.459646 5.181401 6.616774 7.566015 33 H 1.081521 2.857832 3.534902 4.811598 5.839050 34 H 4.335966 2.641030 1.931134 2.514721 3.078167 35 H 4.880567 2.763632 2.165414 1.093049 2.160093 36 H 8.138713 5.719260 5.869321 4.950120 5.679208 37 H 8.627211 6.511611 6.807022 6.303951 7.043406 38 H 10.116529 8.304725 8.554894 8.274609 8.861839 39 H 8.650982 7.269110 6.959477 7.081230 7.203089 40 H 6.859429 5.126848 4.640998 4.613302 4.772100 41 H 3.896897 3.818955 2.739077 3.875386 3.820018 42 H 5.345482 6.098432 5.430804 6.173393 6.108628 43 H 4.874330 5.044110 4.688132 5.085063 5.398929 44 H 2.738726 1.091277 2.188682 2.812187 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997293 4.197185 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502245 2.169954 1.092060 48 H 5.787807 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024652 2.501996 3.721347 1.400941 22 C 5.973039 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195900 4.264230 1.438281 2.790013 24 C 5.539750 4.939030 3.765011 2.455297 2.420997 25 C 4.155520 3.758541 2.487136 3.722535 1.400321 26 C 3.861077 6.236526 5.759898 10.323075 6.779286 27 C 4.887445 7.253956 6.587897 10.602162 7.421271 28 C 6.137512 8.538919 7.937882 11.949954 8.802696 29 C 6.574839 8.974083 8.561757 12.972712 9.575967 30 C 5.854059 8.178062 7.946993 12.753237 9.093315 31 C 4.505956 6.812638 6.585395 11.492653 7.752481 32 H 6.796836 8.031582 7.134225 9.002465 7.239997 33 H 5.689143 7.595932 7.198524 11.306354 8.075364 34 H 2.495764 4.251780 3.235775 7.130279 3.835119 35 H 2.120692 4.258426 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817962 2.735489 2.724586 4.588733 2.160623 38 H 6.862040 5.069070 4.649683 2.673029 3.405686 39 H 6.185237 5.879289 4.636429 2.673536 3.405709 40 H 3.775727 4.026668 2.685352 4.598118 2.150419 41 H 4.926012 7.182853 6.340638 9.870754 6.988756 42 H 7.640072 10.040854 9.639955 13.998115 10.649514 43 H 6.487422 8.717767 8.630200 13.626607 9.850527 44 H 3.344537 5.071110 4.942027 9.817067 6.063131 45 H 2.570082 3.922053 3.504005 8.052631 4.427769 46 H 2.756712 4.791875 4.175177 8.555604 5.069971 47 H 2.695438 4.495023 4.396456 9.427604 5.581909 48 H 3.437629 5.711875 5.399776 10.230768 6.521889 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039248 9.088201 9.051441 7.958927 6.743603 27 C 8.741839 9.660642 9.427677 8.221733 7.128759 28 C 10.123714 11.046631 10.796262 9.572117 8.499445 29 C 10.855932 11.877896 11.756398 10.590688 9.437946 30 C 10.305137 11.424341 11.464039 10.394480 9.156304 31 C 8.941861 10.082095 10.177194 9.156411 7.889076 32 H 8.037829 8.492124 8.202448 7.416560 6.901023 33 H 9.087092 10.060637 10.124601 9.229618 8.163955 34 H 5.159260 6.045098 5.876341 4.760294 3.578654 35 H 6.797740 8.069428 8.394877 7.546081 6.169957 36 H 2.925089 4.245391 5.260853 5.279021 4.282766 37 H 1.084706 2.135951 3.387035 3.875675 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150607 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330669 9.134834 8.768145 7.507102 6.515332 42 H 11.935319 12.947737 12.800229 11.615209 10.482614 43 H 11.012020 12.183263 12.308783 11.288477 10.018322 44 H 7.008942 8.169705 8.489849 7.733288 6.498610 45 H 5.362436 6.454186 6.740763 6.028634 4.845958 46 H 6.426888 7.412553 7.281926 6.126514 4.895038 47 H 6.781607 7.935094 8.076581 7.110873 5.798623 48 H 7.826545 8.927462 8.917180 7.806463 6.524516 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393187 1.384714 32 H 5.538751 5.469472 6.254162 7.026236 7.080635 33 H 3.040270 3.527274 3.895304 3.877570 3.430233 34 H 3.200040 3.616565 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287520 8.327882 9.606342 10.008026 9.165491 37 H 8.326389 9.167665 10.531412 11.147401 10.472920 38 H 10.061812 10.679221 12.065364 12.865146 12.364971 39 H 8.196472 8.277234 9.579748 10.692853 10.636813 40 H 5.934678 6.204107 7.555366 8.545933 8.357396 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744272 3.987371 4.914037 4.965442 4.031950 45 H 3.457134 4.471224 5.688213 6.113004 5.416579 46 H 3.348276 3.695840 4.802795 5.519165 5.292189 47 H 4.008167 4.731922 5.658272 5.991891 5.437161 48 H 2.668166 3.178415 3.940005 4.283143 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384114 0.000000 33 H 2.974554 4.164678 0.000000 34 H 4.434889 4.950613 4.913439 0.000000 35 H 2.795592 7.125432 4.725421 3.519428 0.000000 36 H 7.804262 8.852283 8.521375 5.292201 5.201300 37 H 9.091283 8.502383 9.252757 5.687983 6.804473 38 H 11.009228 9.259692 10.901095 7.068892 8.938566 39 H 9.471171 7.452841 9.514784 5.040351 8.089237 40 H 7.146308 6.508962 7.576570 2.788341 5.628607 41 H 3.371774 5.127261 4.112879 3.184804 4.515873 42 H 3.388295 7.785665 4.639532 6.936892 6.027643 43 H 2.134418 7.874702 3.947432 6.557148 4.532978 44 H 2.797414 5.164554 2.698686 3.628770 2.582697 45 H 4.098320 4.601377 3.800509 2.523086 3.094032 46 H 4.289821 7.314871 6.172602 2.630097 3.062831 47 H 4.443123 8.542939 6.760339 3.901377 2.515376 48 H 3.113504 7.776558 5.645944 3.730001 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305757 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293373 4.959749 4.301511 0.000000 40 H 4.752429 4.297734 4.959515 2.479670 0.000000 41 H 8.259623 8.869240 10.176418 7.457840 5.543144 42 H 11.070235 12.230497 13.939285 11.678477 9.571308 43 H 9.653202 11.093981 13.090590 11.585157 9.263827 44 H 5.957489 7.007604 8.972079 8.262089 6.071154 45 H 4.828162 5.471258 7.275464 6.601006 4.537784 46 H 5.804949 6.862506 8.439988 6.354651 4.009967 47 H 5.388631 6.970203 8.868777 7.527537 5.132580 48 H 6.710734 8.106136 9.919330 8.072204 5.681492 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481401 5.962653 4.503879 0.000000 45 H 4.552244 7.168351 6.065375 1.778309 0.000000 46 H 3.524319 6.482471 6.128969 4.755611 4.375889 47 H 4.896999 6.912707 6.021868 4.917778 4.847729 48 H 3.518091 5.185991 4.624892 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115666742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000008 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000001 -0.000003291 -0.000001466 2 9 -0.000000864 -0.000001466 -0.000000307 3 9 0.000001353 0.000003257 0.000000969 4 8 0.000000540 0.000000985 0.000000117 5 7 -0.000001818 0.000000875 0.000001144 6 7 -0.000002144 0.000001177 0.000000786 7 7 -0.000002738 0.000001962 0.000001503 8 7 0.000000382 -0.000000945 -0.000000656 9 7 0.000001156 0.000001276 0.000000091 10 6 -0.000003329 0.000002927 0.000002712 11 6 -0.000002966 0.000001527 0.000001682 12 6 -0.000001793 -0.000000373 0.000000386 13 6 -0.000000088 0.000000228 -0.000000282 14 6 0.000000506 -0.000001297 -0.000000709 15 6 0.000002165 -0.000000829 -0.000001020 16 6 0.000000750 -0.000001670 -0.000000901 17 6 0.000000151 -0.000002892 -0.000001374 18 6 0.000000479 -0.000001793 -0.000000727 19 6 0.000001288 0.000000582 0.000000138 20 6 0.000000730 -0.000001123 -0.000000699 21 6 0.000000117 -0.000001713 -0.000000879 22 6 0.000000313 -0.000001127 -0.000000603 23 6 0.000000863 0.000000159 -0.000000415 24 6 0.000001520 0.000000651 0.000000128 25 6 0.000000988 0.000000302 -0.000000289 26 6 -0.000000053 0.000000472 0.000000262 27 6 0.000000610 0.000001746 0.000000489 28 6 0.000000578 0.000002079 0.000001005 29 6 0.000000300 0.000001368 0.000000436 30 6 -0.000000405 0.000000221 0.000000220 31 6 -0.000000507 -0.000000219 0.000000365 32 1 -0.000003048 0.000003208 0.000002280 33 1 -0.000002804 0.000000902 0.000001201 34 1 0.000000543 0.000000528 0.000000283 35 1 0.000000163 -0.000001771 -0.000000880 36 1 -0.000000060 -0.000003603 -0.000001637 37 1 -0.000000428 -0.000002639 -0.000001010 38 1 -0.000000099 -0.000001581 -0.000000636 39 1 0.000001905 0.000001675 0.000000143 40 1 0.000001651 0.000000597 -0.000000245 41 1 0.000001018 0.000002283 0.000000642 42 1 0.000000251 0.000001793 0.000000676 43 1 -0.000000759 -0.000000382 0.000000025 44 1 -0.000002022 -0.000000912 0.000000122 45 1 -0.000001522 -0.000000626 0.000000213 46 1 0.000002466 -0.000000183 -0.000000852 47 1 0.000002489 -0.000001754 -0.000001535 48 1 0.000002172 -0.000000590 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001391 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 0.000000088 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= -7.28D-12 DEPred=-3.44D-11 R= 2.12D-01 Trust test= 2.12D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.48971503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495710D-03 Quartic linear search produced a step of -0.41625. Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 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-0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 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 0.000015 0.000004 NO Predicted change in Energy=-2.550997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.944606 6.662041 2 9 0 -2.015808 10.801277 2.890771 3 9 0 2.345745 9.537577 -0.061191 4 8 0 1.107311 8.410634 4.436699 5 7 0 1.135644 11.166845 5.059072 6 7 0 2.180003 10.896490 5.867473 7 7 0 2.709453 12.546105 4.417481 8 7 0 -0.482219 7.355788 6.490057 9 7 0 3.711450 4.228840 12.043208 10 6 0 3.096587 11.747753 5.447573 11 6 0 1.470238 12.146293 4.199439 12 6 0 -0.086477 10.391519 5.136534 13 6 0 -0.045267 9.172134 4.180293 14 6 0 -1.329632 8.305967 4.364292 15 6 0 -1.301517 7.077261 3.445362 16 6 0 -1.462137 7.859049 5.796981 17 6 0 -2.194851 7.254606 8.033997 18 6 0 -0.875713 7.013210 7.768939 19 6 0 2.937650 4.701833 11.323418 20 6 0 0.107756 6.425899 8.697056 21 6 0 -0.142603 6.375369 10.074518 22 6 0 0.779797 5.807999 10.939367 23 6 0 1.975771 5.288800 10.429599 24 6 0 2.242259 5.341753 9.057272 25 6 0 1.310314 5.908203 8.200323 26 6 0 0.058549 9.665425 2.742076 27 6 0 1.172723 9.356789 1.962739 28 6 0 1.261834 9.847920 0.669269 29 6 0 0.281020 10.645957 0.102856 30 6 0 -0.835392 10.960050 0.871437 31 6 0 -0.924255 10.467947 2.162704 32 1 0 4.075237 11.799003 5.903068 33 1 0 0.787071 12.529983 3.453951 34 1 0 0.981006 7.981520 5.302115 35 1 0 -2.195641 8.925350 4.117008 36 1 0 -2.751476 7.049408 8.936282 37 1 0 -1.056455 6.797168 10.478926 38 1 0 0.584958 5.771970 12.005130 39 1 0 3.171344 4.938423 8.670644 40 1 0 1.505941 5.946913 7.135020 41 1 0 1.964465 8.741310 2.369792 42 1 0 0.393642 11.009103 -0.911517 43 1 0 -1.635854 11.580343 0.485819 44 1 0 -0.933752 11.037846 4.901433 45 1 0 -0.172728 10.050785 6.169872 46 1 0 -0.412629 6.478404 3.654129 47 1 0 -2.188523 6.461722 3.609464 48 1 0 -1.281078 7.383858 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824981 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454556 3.842761 5.507808 2.825748 0.000000 6 N 5.983031 5.145352 6.084667 3.062232 1.348069 7 N 7.641329 5.263397 5.407590 4.435014 2.188806 8 N 2.555611 5.213266 7.461664 2.802782 4.380565 9 N 9.344182 12.639838 13.287750 9.062445 10.175895 10 C 7.256645 5.793931 5.982903 4.014405 2.081751 11 C 6.585836 3.959065 5.071970 3.760739 1.345452 12 C 4.073036 2.988924 5.801833 2.416362 1.449382 13 C 4.022407 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978031 5.883039 2.440264 3.839912 15 C 3.722933 3.832242 5.625975 2.926276 5.026780 16 C 1.734530 4.172446 7.185791 2.959169 4.270186 17 C 1.717148 6.250096 9.558296 5.018090 5.937002 18 C 2.539682 6.280589 8.835223 4.121772 5.351787 19 C 8.189205 11.526035 12.383218 8.033196 9.180721 20 C 3.984725 7.574061 9.560231 4.805094 6.063667 21 C 4.697107 8.643135 10.905230 6.122874 7.053145 22 C 6.072069 9.875633 11.720675 7.011823 7.963776 23 C 6.755770 10.156477 11.324560 6.812849 8.006234 24 C 6.293483 9.271637 10.038028 5.661786 7.151356 25 C 4.977497 7.949629 9.082790 4.524183 6.127910 26 C 5.240020 2.369647 3.620210 2.355026 2.963590 27 C 6.417389 3.621397 2.346265 2.649522 3.586775 28 C 7.575364 4.072701 1.343409 4.035245 4.585396 29 C 7.800297 3.615524 2.349150 4.945869 5.056261 30 C 6.866675 2.344419 3.607334 4.794238 4.632929 31 C 5.546913 1.353765 4.062536 3.678431 3.622235 32 H 8.060450 6.868058 6.608902 4.737074 3.123005 33 H 6.736575 3.340917 4.872390 4.247044 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198324 35 H 2.833385 2.248355 6.201319 3.358069 4.124226 36 H 2.453232 7.153036 10.636126 6.081893 6.862634 37 H 4.418211 8.633269 11.409596 6.617678 7.298917 38 H 6.771839 10.729839 12.762299 8.032220 8.812245 39 H 7.120622 9.730700 9.903473 5.851732 7.482030 40 H 4.918026 7.347191 8.086012 3.675563 5.629775 41 H 6.583253 4.511924 2.586328 2.261894 3.715157 42 H 8.832767 4.506222 2.588272 5.988722 6.018587 43 H 7.288754 2.556385 4.508353 5.760336 5.363471 44 H 4.097096 2.295554 6.134619 3.359190 2.079397 45 H 3.530510 3.835712 6.740344 2.707856 2.047267 46 H 4.207408 4.673343 5.547141 2.579951 5.133468 47 H 3.480972 4.402055 6.595012 3.917282 5.940507 48 H 4.618746 3.530187 4.882202 3.304292 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473434 6.435971 0.000000 9 N 9.216430 11.328398 7.629034 0.000000 10 C 1.319505 1.359532 5.760554 10.020704 0.000000 11 C 2.201843 1.320244 5.657557 11.368104 2.088464 12 C 2.434379 3.602291 3.347282 10.005249 3.473905 13 C 3.282043 4.362158 2.970698 10.018708 4.255709 14 C 4.613881 5.856261 2.477867 10.049936 5.710587 15 C 5.707374 6.851361 3.165279 10.352116 6.720541 16 C 4.743016 6.424459 1.301486 8.885931 6.002172 17 C 6.090689 8.070399 2.308050 7.753285 7.407920 18 C 5.294604 7.395851 1.381209 6.860332 6.601804 19 C 8.289459 10.453546 6.488479 1.157837 9.175828 20 C 5.682159 7.908256 2.466498 5.386131 6.914795 21 C 6.598050 8.843883 3.731612 4.830843 7.795094 22 C 7.319660 9.573957 4.876956 3.508105 8.414750 23 C 7.231935 9.452635 5.082730 2.596118 8.233765 24 C 6.405762 8.581877 4.250848 3.508976 7.402475 25 C 5.575084 7.767189 2.869440 4.832544 6.698415 26 C 3.972933 4.258238 4.435562 11.375904 4.570064 27 C 4.316508 4.308020 5.219142 11.591240 4.643494 28 C 5.381808 4.839927 6.567649 12.920571 5.459659 29 C 6.074513 5.303191 7.225239 13.982819 6.140632 30 C 5.835840 5.258890 6.684634 13.812727 6.084567 31 C 4.852358 4.754638 5.348543 12.571419 5.347470 32 H 2.099454 2.151859 6.391957 9.754025 1.080675 33 H 3.230116 2.150396 6.131992 12.297817 3.149647 34 H 3.202230 4.960397 1.985894 8.184147 4.322193 35 H 5.108403 6.104104 3.321249 10.944202 6.143618 36 H 6.966858 8.969670 3.350733 7.705713 8.273173 37 H 6.967395 9.163703 4.068523 5.637039 8.189662 38 H 8.153264 10.391092 5.836385 3.486783 9.220620 39 H 6.658760 8.728090 4.893581 3.488468 7.533974 40 H 5.153576 7.237595 2.520652 5.648570 6.247190 41 H 4.114005 4.384576 4.988237 10.816159 4.448948 42 H 7.011311 6.010289 8.300430 14.993489 6.949068 43 H 6.632543 5.939053 7.431595 14.704132 6.858792 44 H 3.263233 3.972656 4.035487 10.906210 4.128665 45 H 2.518333 4.195767 2.731540 9.136626 3.753643 46 H 5.580333 6.866374 2.969365 9.614842 6.580052 47 H 6.621917 7.852564 3.465348 10.532021 7.697607 48 H 6.029980 6.830430 4.170213 11.310415 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550839 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483365 17 C 7.215630 4.762432 4.811305 3.914166 4.678148 18 C 6.677826 4.354931 4.269540 3.669999 4.344967 19 C 10.407899 8.932827 8.938994 8.923503 9.256185 20 C 7.403231 5.333028 5.288324 4.936961 5.476369 21 C 8.391744 6.365242 6.524819 6.143528 6.766199 22 C 9.277786 7.445265 7.594947 7.343102 7.880546 23 C 9.278775 7.635912 7.630118 7.537701 7.919519 24 C 8.396209 6.804067 6.609804 6.600684 6.860311 25 C 7.412585 5.606956 5.352708 5.237721 5.549595 26 C 3.204915 2.506327 1.524001 2.531156 3.007155 27 C 3.587851 3.567804 2.536758 3.624012 3.676450 28 C 4.217588 4.697861 3.806900 4.769330 4.685511 29 C 4.521862 5.053484 4.347885 5.121482 5.139296 30 C 4.218851 4.367511 3.843107 4.414574 4.681711 31 C 3.563527 3.090530 2.553902 3.112150 3.644762 32 H 3.131930 4.459647 5.181404 6.616777 7.566020 33 H 1.081521 2.857831 3.534899 4.811596 5.839046 34 H 4.335963 2.641029 1.931134 2.514721 3.078170 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138722 5.719267 5.869324 4.950119 5.679204 37 H 8.627240 6.511634 6.807036 6.303955 7.043404 38 H 10.116548 8.304738 8.554904 8.274612 8.861840 39 H 8.650944 7.269085 6.959465 7.081229 7.203103 40 H 6.859389 5.126818 4.640981 4.613301 4.772116 41 H 3.896894 3.818955 2.739077 3.875387 3.820020 42 H 5.345478 6.098430 5.430804 6.173393 6.108629 43 H 4.874329 5.044108 4.688132 5.085062 5.398928 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764586 4.187955 46 H 5.997292 4.197186 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787805 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715910 3.024650 2.501996 3.721348 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400320 26 C 3.861077 6.236528 5.759899 10.323075 6.779287 27 C 4.887445 7.253957 6.587899 10.602164 7.421273 28 C 6.137512 8.538920 7.937884 11.949956 8.802698 29 C 6.574839 8.974084 8.561759 12.972713 9.575969 30 C 5.854058 8.178063 7.946994 12.753236 9.093315 31 C 4.505955 6.812639 6.585396 11.492652 7.752481 32 H 6.796838 8.031588 7.134227 9.002450 7.239994 33 H 5.689143 7.595939 7.198525 11.306345 8.075362 34 H 2.495764 4.251782 3.235777 7.130280 3.835120 35 H 2.120692 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735485 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185236 5.879292 4.636430 2.673536 3.405709 40 H 3.775726 4.026672 2.685353 4.598118 2.150419 41 H 4.926013 7.182855 6.340641 9.870758 6.988760 42 H 7.640072 10.040855 9.639956 13.998117 10.649515 43 H 6.487422 8.717767 8.630201 13.626606 9.850527 44 H 3.344539 5.071117 4.942029 9.817062 6.063130 45 H 2.570084 3.922061 3.504007 8.052625 4.427768 46 H 2.756712 4.791873 4.175180 8.555615 5.069977 47 H 2.695438 4.495018 4.396458 9.427615 5.581914 48 H 3.437629 5.711872 5.399777 10.230777 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039256 9.088207 9.051441 7.958921 6.743596 27 C 8.741848 9.660650 9.427679 8.221728 7.128754 28 C 10.123723 11.046639 10.796264 9.572114 8.499441 29 C 10.855939 11.877903 11.756399 10.590684 9.437940 30 C 10.305143 11.424346 11.464039 10.394474 9.156298 31 C 8.941866 10.082099 10.177193 9.156404 7.889069 32 H 8.037846 8.492135 8.202437 7.416528 6.900993 33 H 9.087105 10.060646 10.124594 9.229595 8.163933 34 H 5.159268 6.045105 5.876342 4.760287 3.578645 35 H 6.797742 8.069429 8.394878 7.546080 6.169956 36 H 2.925086 4.245390 5.260856 5.279026 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330679 9.134844 8.768149 7.507099 6.515328 42 H 11.935327 12.947744 12.800231 11.615205 10.482609 43 H 11.012026 12.183267 12.308782 11.288470 10.018316 44 H 7.008953 8.169712 8.489845 7.733273 6.498595 45 H 5.362448 6.454194 6.740758 6.028616 4.845939 46 H 6.426891 7.412557 7.281936 6.126528 4.895052 47 H 6.781605 7.935096 8.076591 7.110890 5.798639 48 H 7.826547 8.927466 8.917187 7.806474 6.524526 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538755 5.469479 6.254168 7.026241 7.080638 33 H 3.040264 3.527265 3.895294 3.877560 3.430226 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287521 8.327884 9.606343 10.008027 9.165491 37 H 8.326402 9.167679 10.531426 11.147414 10.472932 38 H 10.061822 10.679233 12.065375 12.865157 12.364979 39 H 8.196460 8.277224 9.579739 10.692844 10.636802 40 H 5.934663 6.204094 7.555354 8.545921 8.357384 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348276 3.695841 4.802797 5.519165 5.292189 47 H 4.008167 4.731922 5.658272 5.991891 5.437161 48 H 2.668165 3.178416 3.940006 4.283143 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950615 4.913434 0.000000 35 H 2.795592 7.125433 4.725420 3.519428 0.000000 36 H 7.804262 8.852290 8.521383 5.292204 5.201299 37 H 9.091295 8.502416 9.252785 5.687997 6.804477 38 H 11.009236 9.259716 10.901113 7.068903 8.938569 39 H 9.471159 7.452788 9.514748 5.040339 8.089234 40 H 7.146295 6.508912 7.576533 2.788319 5.628605 41 H 3.371775 5.127269 4.112870 3.184806 4.515874 42 H 3.388295 7.785670 4.639523 6.936893 6.027643 43 H 2.134419 7.874704 3.947428 6.557148 4.532977 44 H 2.797411 5.164553 2.698687 3.628770 2.582696 45 H 4.098318 4.601375 3.800509 2.523085 3.094031 46 H 4.289821 7.314878 6.172598 2.630101 3.062831 47 H 4.443122 8.542943 6.760335 3.901379 2.515376 48 H 3.113503 7.776563 5.645939 3.730003 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305747 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869256 10.176432 7.457831 5.543130 42 H 11.070235 12.230510 13.939295 11.678468 9.571298 43 H 9.653202 11.093992 13.090597 11.585147 9.263816 44 H 5.957496 7.007627 8.972093 8.262065 6.071129 45 H 4.828170 5.471283 7.275478 6.600978 4.537753 46 H 5.804945 6.862505 8.439991 6.354669 4.009987 47 H 5.388625 6.970194 8.868774 7.527559 5.132605 48 H 6.710730 8.106135 9.919332 8.072217 5.681505 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503876 0.000000 45 H 4.552244 7.168349 6.065373 1.778310 0.000000 46 H 3.524321 6.482472 6.128969 4.755612 4.375890 47 H 4.897000 6.912708 6.021867 4.917778 4.847730 48 H 3.518092 5.185992 4.624891 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116110205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000006 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2821 1530. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000013 -0.000003228 -0.000001446 2 9 -0.000001015 -0.000001389 -0.000000319 3 9 0.000001253 0.000003276 0.000001054 4 8 0.000000483 0.000000975 0.000000263 5 7 -0.000002049 0.000000812 0.000001019 6 7 -0.000002357 0.000001562 0.000001274 7 7 -0.000003136 0.000002484 0.000001953 8 7 0.000000575 -0.000001014 -0.000000659 9 7 0.000001262 0.000001166 0.000000163 10 6 -0.000002836 0.000002349 0.000002055 11 6 -0.000002809 0.000001265 0.000001446 12 6 -0.000001549 -0.000000225 0.000000376 13 6 -0.000000038 0.000000007 -0.000000025 14 6 0.000000574 -0.000001204 -0.000000698 15 6 0.000002045 -0.000000908 -0.000001055 16 6 0.000000526 -0.000001695 -0.000000869 17 6 0.000000154 -0.000002897 -0.000001319 18 6 0.000000446 -0.000001699 -0.000000874 19 6 0.000000910 0.000000850 -0.000000190 20 6 0.000000610 -0.000001065 -0.000000691 21 6 0.000000119 -0.000001690 -0.000000716 22 6 0.000000423 -0.000001111 -0.000000591 23 6 0.000000997 0.000000060 -0.000000198 24 6 0.000001382 0.000000655 0.000000035 25 6 0.000001283 0.000000122 -0.000000315 26 6 0.000000052 0.000000470 0.000000197 27 6 0.000000587 0.000001707 0.000000587 28 6 0.000000707 0.000002107 0.000000729 29 6 0.000000198 0.000001405 0.000000544 30 6 -0.000000397 0.000000208 0.000000220 31 6 -0.000000411 -0.000000230 0.000000065 32 1 -0.000003037 0.000003201 0.000002336 33 1 -0.000002742 0.000000933 0.000001266 34 1 0.000000561 0.000000616 0.000000112 35 1 0.000000178 -0.000001852 -0.000000847 36 1 -0.000000060 -0.000003648 -0.000001583 37 1 -0.000000422 -0.000002549 -0.000000998 38 1 -0.000000105 -0.000001507 -0.000000669 39 1 0.000001876 0.000001612 0.000000111 40 1 0.000001614 0.000000546 -0.000000255 41 1 0.000001012 0.000002283 0.000000687 42 1 0.000000271 0.000001777 0.000000690 43 1 -0.000000772 -0.000000400 0.000000051 44 1 -0.000001988 -0.000000979 0.000000209 45 1 -0.000001615 -0.000000649 0.000000194 46 1 0.000002498 -0.000000169 -0.000000841 47 1 0.000002538 -0.000001732 -0.000001541 48 1 0.000002190 -0.000000603 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000059 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= -1.41D-11 DEPred=-2.55D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.91655005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15901 A42 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07976 A54 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 -0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12111 D3 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22661 -0.00000 0.00000 0.00001 0.00001 1.22662 D6 -0.89398 0.00000 0.00000 0.00001 0.00001 -0.89397 D7 -2.99175 -0.00000 0.00000 0.00001 0.00001 -2.99174 D8 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07847 D13 0.07125 -0.00000 0.00000 0.00000 0.00000 0.07126 D14 -1.57553 -0.00000 0.00000 0.00000 0.00000 -1.57553 D15 2.56947 -0.00000 0.00000 0.00000 0.00000 2.56948 D16 0.51650 -0.00000 0.00000 0.00000 0.00000 0.51650 D17 1.48811 0.00000 0.00000 0.00000 0.00000 1.48812 D18 -0.65006 -0.00000 0.00000 0.00000 0.00000 -0.65006 D19 -2.70304 0.00000 0.00000 0.00000 0.00000 -2.70304 D20 -0.00324 -0.00000 0.00000 0.00000 0.00000 -0.00323 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00542 D25 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00659 D27 -3.12777 -0.00000 0.00000 -0.00001 -0.00001 -3.12777 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D30 0.94356 -0.00000 0.00000 -0.00000 -0.00000 0.94356 D31 3.07108 0.00000 0.00000 -0.00000 -0.00000 3.07107 D32 -1.09656 0.00000 0.00000 -0.00000 -0.00000 -1.09656 D33 3.06496 0.00000 0.00000 -0.00000 -0.00000 3.06496 D34 -1.09071 0.00000 0.00000 -0.00000 -0.00000 -1.09072 D35 1.02484 0.00000 0.00000 -0.00000 -0.00000 1.02484 D36 -1.11305 -0.00000 0.00000 -0.00000 -0.00000 -1.11305 D37 1.01447 -0.00000 0.00000 -0.00000 -0.00000 1.01446 D38 3.13002 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D39 -1.00748 -0.00000 0.00000 0.00000 0.00000 -1.00748 D40 1.11562 0.00000 0.00000 0.00000 0.00000 1.11562 D41 -3.10291 -0.00000 0.00000 0.00000 0.00000 -3.10290 D42 -3.12397 -0.00000 0.00000 0.00000 0.00000 -3.12397 D43 -1.00087 0.00000 0.00000 0.00000 0.00000 -1.00087 D44 1.06379 -0.00000 0.00000 0.00000 0.00000 1.06380 D45 1.05501 -0.00000 0.00000 0.00000 0.00000 1.05501 D46 -3.10508 0.00000 0.00000 0.00000 0.00000 -3.10508 D47 -1.04042 -0.00000 0.00000 0.00000 0.00000 -1.04041 D48 -0.02231 -0.00000 0.00000 -0.00000 -0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 D51 -1.06238 0.00000 0.00000 -0.00000 -0.00000 -1.06239 D52 -2.12405 -0.00000 0.00000 -0.00000 -0.00000 -2.12405 D53 1.04993 -0.00000 0.00000 -0.00000 -0.00000 1.04993 D54 1.01263 -0.00000 0.00000 0.00000 0.00000 1.01263 D55 3.10676 -0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 -0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12023 0.00000 0.00000 0.00000 0.00000 -1.12023 D58 0.97390 0.00000 0.00000 0.00000 0.00000 0.97390 D59 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D60 3.09432 -0.00000 0.00000 0.00000 0.00000 3.09433 D61 -1.09473 -0.00000 0.00000 0.00000 0.00000 -1.09473 D62 0.99916 -0.00000 0.00000 0.00000 0.00000 0.99916 D63 2.35137 -0.00000 0.00000 -0.00003 -0.00003 2.35134 D64 -0.81233 -0.00000 0.00000 -0.00002 -0.00002 -0.81235 D65 -1.79284 -0.00000 0.00000 -0.00003 -0.00003 -1.79288 D66 1.32665 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-0.00000 0.00000 0.00000 0.00000 -3.14102 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.005426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.944638 6.662051 2 9 0 -2.015815 10.801260 2.890759 3 9 0 2.345761 9.537589 -0.061181 4 8 0 1.107317 8.410648 4.436707 5 7 0 1.135625 11.166860 5.059075 6 7 0 2.179984 10.896513 5.867479 7 7 0 2.709426 12.546131 4.417488 8 7 0 -0.482216 7.355779 6.490053 9 7 0 3.711438 4.228796 12.043193 10 6 0 3.096564 11.747780 5.447579 11 6 0 1.470215 12.146310 4.199442 12 6 0 -0.086490 10.391525 5.136532 13 6 0 -0.045266 9.172138 4.180294 14 6 0 -1.329624 8.305961 4.364290 15 6 0 -1.301493 7.077250 3.445366 16 6 0 -1.462132 7.859050 5.796980 17 6 0 -2.194839 7.254638 8.034007 18 6 0 -0.875707 7.013219 7.768941 19 6 0 2.937640 4.701798 11.323406 20 6 0 0.107759 6.425897 8.697055 21 6 0 -0.142578 6.375409 10.074523 22 6 0 0.779818 5.808028 10.939369 23 6 0 1.975766 5.288777 10.429591 24 6 0 2.242232 5.341689 9.057258 25 6 0 1.310291 5.908150 8.200312 26 6 0 0.058552 9.665426 2.742076 27 6 0 1.172732 9.356797 1.962745 28 6 0 1.261844 9.847925 0.669274 29 6 0 0.281026 10.645951 0.102854 30 6 0 -0.835393 10.960037 0.871429 31 6 0 -0.924256 10.467938 2.162697 32 1 0 4.075212 11.799036 5.903077 33 1 0 0.787047 12.529996 3.453952 34 1 0 0.981010 7.981529 5.302120 35 1 0 -2.195638 8.925334 4.116998 36 1 0 -2.751460 7.049453 8.936298 37 1 0 -1.056409 6.797250 10.478937 38 1 0 0.584997 5.772031 12.005136 39 1 0 3.171297 4.938319 8.670624 40 1 0 1.505900 5.946830 7.135006 41 1 0 1.964478 8.741326 2.369803 42 1 0 0.393649 11.009095 -0.911520 43 1 0 -1.635859 11.580322 0.485806 44 1 0 -0.933770 11.037844 4.901426 45 1 0 -0.172743 10.050792 6.169871 46 1 0 -0.412601 6.478401 3.654143 47 1 0 -2.188495 6.461705 3.609465 48 1 0 -1.281049 7.383842 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824966 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662367 4.225984 4.799452 0.000000 5 N 5.454525 3.842763 5.507810 2.825747 0.000000 6 N 5.982999 5.145354 6.084666 3.062229 1.348069 7 N 7.641297 5.263400 5.407592 4.435013 2.188806 8 N 2.555611 5.213270 7.461663 2.802783 4.380576 9 N 9.344180 12.639849 13.287747 9.062448 10.175926 10 C 7.256613 5.793932 5.982899 4.014401 2.081751 11 C 6.585804 3.959067 5.071973 3.760739 1.345452 12 C 4.073006 2.988926 5.801834 2.416362 1.449382 13 C 4.022395 2.863565 4.882691 1.405013 2.479048 14 C 2.842274 2.978032 5.883040 2.440264 3.839912 15 C 3.722953 3.832245 5.625976 2.926274 5.026780 16 C 1.734530 4.172445 7.185791 2.959168 4.270182 17 C 1.717148 6.250087 9.558294 5.018084 5.936977 18 C 2.539682 6.280587 8.835220 4.121769 5.351782 19 C 8.189203 11.526045 12.383215 8.033198 9.180748 20 C 3.984724 7.574064 9.560229 4.805093 6.063674 21 C 4.697108 8.643127 10.905215 6.122859 7.053122 22 C 6.072070 9.875630 11.720661 7.011811 7.963764 23 C 6.755769 10.156485 11.324557 6.812851 8.006257 24 C 6.293480 9.271656 10.038039 5.661805 7.151410 25 C 4.977494 7.949646 9.082802 4.524204 6.127962 26 C 5.240012 2.369647 3.620210 2.355026 2.963591 27 C 6.417384 3.621397 2.346265 2.649522 3.586776 28 C 7.575360 4.072701 1.343409 4.035245 4.585398 29 C 7.800291 3.615523 2.349150 4.945869 5.056264 30 C 6.866666 2.344419 3.607334 4.794238 4.632932 31 C 5.546903 1.353765 4.062536 3.678431 3.622237 32 H 8.060419 6.868059 6.608897 4.737068 3.123005 33 H 6.736546 3.340920 4.872397 4.247047 2.134494 34 H 4.172148 4.769330 5.748814 0.974185 3.198330 35 H 2.833384 2.248355 6.201318 3.358069 4.124228 36 H 2.453233 7.153026 10.636123 6.081886 6.862603 37 H 4.418214 8.633250 11.409570 6.617651 7.298864 38 H 6.771840 10.729830 12.762278 8.032200 8.812216 39 H 7.120619 9.730728 9.903495 5.851763 7.482111 40 H 4.918021 7.347218 8.086038 3.675606 5.629859 41 H 6.583250 4.511924 2.586329 2.261894 3.715157 42 H 8.832762 4.506222 2.588271 5.988722 6.018590 43 H 7.288744 2.556384 4.508353 5.760336 5.363474 44 H 4.097063 2.295556 6.134619 3.359190 2.079397 45 H 3.530474 3.835713 6.740344 2.707856 2.047267 46 H 4.207425 4.673346 5.547146 2.579949 5.133467 47 H 3.481004 4.402057 6.595012 3.917281 5.940507 48 H 4.618764 3.530192 4.882201 3.304288 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473444 6.435981 0.000000 9 N 9.216466 11.328436 7.629032 0.000000 10 C 1.319505 1.359532 5.760564 10.020745 0.000000 11 C 2.201843 1.320244 5.657568 11.368137 2.088465 12 C 2.434378 3.602290 3.347293 10.005271 3.473904 13 C 3.282042 4.362157 2.970702 10.018714 4.255707 14 C 4.613880 5.856262 2.477865 10.049932 5.710585 15 C 5.707371 6.851361 3.165267 10.352092 6.720537 16 C 4.743012 6.424455 1.301486 8.885930 6.002168 17 C 6.090663 8.070373 2.308051 7.753283 7.407894 18 C 5.294599 7.395846 1.381209 6.860330 6.601798 19 C 8.289492 10.453580 6.488477 1.157837 9.175863 20 C 5.682167 7.908263 2.466498 5.386130 6.914802 21 C 6.598022 8.843855 3.731609 4.830843 7.795064 22 C 7.319646 9.573941 4.876954 3.508105 8.414733 23 C 7.231962 9.452662 5.082729 2.596118 8.233794 24 C 6.405828 8.581941 4.250849 3.508975 7.402545 25 C 5.575145 7.767247 2.869442 4.832543 6.698477 26 C 3.972932 4.258239 4.435564 11.375908 4.570062 27 C 4.316507 4.308021 5.219142 11.591241 4.643490 28 C 5.381808 4.839929 6.567649 12.920571 5.459656 29 C 6.074514 5.303195 7.225239 13.982822 6.140632 30 C 5.835841 5.258894 6.684635 13.812733 6.084568 31 C 4.852359 4.754641 5.348545 12.571426 5.347470 32 H 2.099454 2.151859 6.391966 9.754071 1.080675 33 H 3.230116 2.150396 6.132003 12.297847 3.149647 34 H 3.202234 4.960402 1.985895 8.184150 4.322196 35 H 5.108404 6.104106 3.321250 10.944203 6.143618 36 H 6.966825 8.969637 3.350734 7.705709 8.273138 37 H 6.967333 9.163640 4.068519 5.637040 8.189597 38 H 8.153229 10.391056 5.836382 3.486783 9.220581 39 H 6.658859 8.728190 4.893584 3.488466 7.534081 40 H 5.153676 7.237689 2.520656 5.648570 6.247291 41 H 4.114001 4.384575 4.988237 10.816158 4.448942 42 H 7.011312 6.010293 8.300430 14.993491 6.949068 43 H 6.632545 5.939058 7.431597 14.704139 6.858794 44 H 3.263233 3.972656 4.035497 10.906233 4.128666 45 H 2.518335 4.195767 2.731553 9.136652 3.753644 46 H 5.580328 6.866374 2.969347 9.614810 6.580046 47 H 6.621915 7.852564 3.465334 10.531992 7.697604 48 H 6.029976 6.830430 4.170201 11.310390 6.892925 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826351 3.914166 2.550839 1.534582 0.000000 16 C 5.434279 2.956690 2.519005 1.506616 2.483366 17 C 7.215606 4.762411 4.811296 3.914167 4.678158 18 C 6.677821 4.354928 4.269538 3.669997 4.344962 19 C 10.407928 8.932848 8.939000 8.923499 9.256162 20 C 7.403238 5.333035 5.288325 4.936959 5.476358 21 C 8.391721 6.365225 6.524806 6.143523 6.766195 22 C 9.277774 7.445257 7.594939 7.343098 7.880537 23 C 9.278798 7.635929 7.630123 7.537698 7.919499 24 C 8.396264 6.804107 6.609823 6.600683 6.860284 25 C 7.412637 5.606995 5.352728 5.237721 5.549570 26 C 3.204917 2.506327 1.524002 2.531157 3.007157 27 C 3.587853 3.567805 2.536758 3.624012 3.676451 28 C 4.217592 4.697862 3.806900 4.769330 4.685513 29 C 4.521867 5.053485 4.347885 5.121482 5.139298 30 C 4.218855 4.367513 3.843107 4.414574 4.681714 31 C 3.563531 3.090531 2.553902 3.112150 3.644765 32 H 3.131930 4.459646 5.181401 6.616775 7.566015 33 H 1.081521 2.857831 3.534902 4.811599 5.839051 34 H 4.335968 2.641033 1.931135 2.514719 3.078161 35 H 4.880569 2.763633 2.165414 1.093049 2.160093 36 H 8.138691 5.719242 5.869314 4.950120 5.679218 37 H 8.627185 6.511593 6.807011 6.303948 7.043407 38 H 10.116517 8.304718 8.554889 8.274607 8.861835 39 H 8.651028 7.269143 6.959494 7.081230 7.203069 40 H 6.859472 5.126882 4.641018 4.613303 4.772080 41 H 3.896895 3.818954 2.739077 3.875387 3.820020 42 H 5.345483 6.098431 5.430804 6.173393 6.108631 43 H 4.874333 5.044109 4.688132 5.085062 5.398931 44 H 2.738726 1.091277 2.188682 2.812188 4.235757 45 H 3.312567 1.091479 2.178692 2.764585 4.187953 46 H 5.997294 4.197185 2.769113 2.164535 1.091942 47 H 6.785939 4.711035 3.502245 2.169954 1.092060 48 H 5.787808 4.239954 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609045 5.702499 0.000000 20 C 3.595681 2.535430 1.474295 4.228293 0.000000 21 C 4.715908 3.024653 2.501997 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455081 2.421032 23 C 6.315578 5.195900 4.264229 1.438281 2.790013 24 C 5.539750 4.939029 3.765011 2.455297 2.420997 25 C 4.155520 3.758540 2.487135 3.722535 1.400321 26 C 3.861076 6.236521 5.759897 10.323080 6.779287 27 C 4.887445 7.253953 6.587896 10.602165 7.421272 28 C 6.137512 8.538917 7.937882 11.949956 8.802696 29 C 6.574838 8.974079 8.561756 12.972715 9.575968 30 C 5.854057 8.178056 7.946992 12.753241 9.093316 31 C 4.505954 6.812632 6.585394 11.492658 7.752482 32 H 6.796833 8.031561 7.134220 9.002490 7.240001 33 H 5.689141 7.595917 7.198522 11.306372 8.075369 34 H 2.495763 4.251775 3.235773 7.130283 3.835120 35 H 2.120692 4.258425 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601184 2.936187 37 H 4.817961 2.735491 2.724586 4.588733 2.160623 38 H 6.862040 5.069071 4.649683 2.673029 3.405686 39 H 6.185237 5.879288 4.636429 2.673535 3.405708 40 H 3.775727 4.026666 2.685351 4.598117 2.150419 41 H 4.926013 7.182852 6.340638 9.870757 6.988757 42 H 7.640072 10.040851 9.639954 13.998118 10.649515 43 H 6.487420 8.717760 8.630198 13.626612 9.850528 44 H 3.344535 5.071096 4.942026 9.817083 6.063137 45 H 2.570078 3.922034 3.504003 8.052649 4.427776 46 H 2.756711 4.791881 4.175172 8.555585 5.069960 47 H 2.695440 4.495036 4.396455 9.427588 5.581902 48 H 3.437629 5.711882 5.399773 10.230754 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039244 9.088198 9.051445 7.958937 6.743613 27 C 8.741834 9.660638 9.427680 8.221742 7.128769 28 C 10.123709 11.046627 10.796264 9.572127 8.499454 29 C 10.855927 11.877893 11.756401 10.590698 9.437954 30 C 10.305132 11.424339 11.464043 10.394489 9.156312 31 C 8.941856 10.082093 10.177198 9.156420 7.889085 32 H 8.037813 8.492116 8.202468 7.416603 6.901060 33 H 9.087084 10.060635 10.124616 9.229646 8.163980 34 H 5.159254 6.045094 5.876344 4.760305 3.578666 35 H 6.797741 8.069429 8.394879 7.546083 6.169959 36 H 2.925091 4.245392 5.260853 5.279019 4.282764 37 H 1.084706 2.135951 3.387035 3.875675 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392360 2.145562 1.083807 41 H 8.330663 9.134829 8.768147 7.507112 6.515342 42 H 11.935315 12.947734 12.800232 11.615218 10.482622 43 H 11.012016 12.183261 12.308787 11.288486 10.018330 44 H 7.008938 8.169707 8.489863 7.733311 6.498632 45 H 5.362430 6.454187 6.740779 6.028661 4.845984 46 H 6.426881 7.412542 7.281909 6.126492 4.895018 47 H 6.781607 7.935090 8.076568 7.110852 5.798603 48 H 7.826541 8.927455 8.917167 7.806447 6.524502 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538753 5.469474 6.254165 7.026240 7.080639 33 H 3.040269 3.527272 3.895302 3.877569 3.430235 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021552 4.969121 5.020731 4.064973 36 H 7.287514 8.327879 9.606339 10.008022 9.165484 37 H 8.326378 9.167654 10.531401 11.147391 10.472911 38 H 10.061807 10.679214 12.065356 12.865140 12.364965 39 H 8.196487 8.277249 9.579763 10.692867 10.636827 40 H 5.934694 6.204124 7.555382 8.545947 8.357409 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987369 4.914035 4.965440 4.031948 45 H 3.457134 4.471224 5.688213 6.113003 5.416578 46 H 3.348280 3.695846 4.802802 5.519171 5.292194 47 H 4.008168 4.731923 5.658273 5.991892 5.437162 48 H 2.668166 3.178415 3.940006 4.283146 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974556 4.164679 0.000000 34 H 4.434889 4.950616 4.913441 0.000000 35 H 2.795591 7.125434 4.725423 3.519428 0.000000 36 H 7.804254 8.852255 8.521355 5.292197 5.201300 37 H 9.091273 8.502346 9.252736 5.687972 6.804473 38 H 11.009223 9.259672 10.901086 7.068885 8.938567 39 H 9.471185 7.452907 9.514824 5.040368 8.089239 40 H 7.146322 6.509019 7.576608 2.788365 5.628609 41 H 3.371774 5.127262 4.112875 3.184804 4.515873 42 H 3.388295 7.785670 4.639532 6.936892 6.027642 43 H 2.134418 7.874706 3.947435 6.557148 4.532976 44 H 2.797413 5.164554 2.698686 3.628773 2.582699 45 H 4.098319 4.601377 3.800508 2.523091 3.094033 46 H 4.289825 7.314871 6.172604 2.630090 3.062831 47 H 4.443123 8.542938 6.760340 3.901372 2.515375 48 H 3.113507 7.776556 5.645946 3.729993 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305762 0.000000 38 H 4.709726 2.464665 0.000000 39 H 6.293371 4.959749 4.301510 0.000000 40 H 4.752425 4.297734 4.959515 2.479670 0.000000 41 H 8.259622 8.869229 10.176410 7.457856 5.543163 42 H 11.070231 12.230487 13.939278 11.678491 9.571322 43 H 9.653194 11.093972 13.090585 11.585171 9.263840 44 H 5.957470 7.007589 8.972076 8.262120 6.071185 45 H 4.828140 5.471239 7.275458 6.601042 4.537822 46 H 5.804957 6.862504 8.439979 6.354625 4.009940 47 H 5.388648 6.970211 8.868777 7.527509 5.132551 48 H 6.710743 8.106136 9.919325 8.072183 5.681473 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552244 7.168350 6.065374 1.778309 0.000000 46 H 3.524325 6.482477 6.128973 4.755612 4.375887 47 H 4.897001 6.912709 6.021868 4.917779 4.847729 48 H 3.518090 5.185994 4.624896 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722586 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116194649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000001 0.000013 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000032 -0.000003239 -0.000001454 2 9 -0.000000950 -0.000001427 -0.000000295 3 9 0.000001278 0.000003265 0.000001029 4 8 0.000000557 0.000001025 0.000000091 5 7 -0.000001925 0.000000835 0.000001078 6 7 -0.000002189 0.000001221 0.000001005 7 7 -0.000002953 0.000002091 0.000001670 8 7 0.000000429 -0.000000950 -0.000000510 9 7 0.000001197 0.000001242 0.000000133 10 6 -0.000003165 0.000002831 0.000002432 11 6 -0.000002778 0.000001506 0.000001556 12 6 -0.000001791 -0.000000285 0.000000404 13 6 -0.000000003 0.000000022 -0.000000152 14 6 0.000000518 -0.000001262 -0.000000721 15 6 0.000002103 -0.000000858 -0.000001044 16 6 0.000000671 -0.000001668 -0.000000947 17 6 0.000000265 -0.000002959 -0.000001435 18 6 0.000000454 -0.000001783 -0.000000660 19 6 0.000001305 0.000000581 0.000000147 20 6 0.000000676 -0.000001083 -0.000000772 21 6 0.000000133 -0.000001739 -0.000000831 22 6 0.000000175 -0.000001059 -0.000000577 23 6 0.000000875 0.000000148 -0.000000398 24 6 0.000001488 0.000000697 -0.000000042 25 6 0.000001050 0.000000282 -0.000000272 26 6 -0.000000013 0.000000471 0.000000315 27 6 0.000000655 0.000001710 0.000000485 28 6 0.000000637 0.000002112 0.000000840 29 6 0.000000268 0.000001367 0.000000510 30 6 -0.000000381 0.000000226 0.000000187 31 6 -0.000000509 -0.000000151 0.000000174 32 1 -0.000003063 0.000003193 0.000002294 33 1 -0.000002776 0.000000884 0.000001242 34 1 0.000000524 0.000000555 0.000000251 35 1 0.000000158 -0.000001776 -0.000000857 36 1 -0.000000075 -0.000003616 -0.000001641 37 1 -0.000000424 -0.000002643 -0.000001000 38 1 -0.000000106 -0.000001577 -0.000000638 39 1 0.000001925 0.000001663 0.000000132 40 1 0.000001663 0.000000585 -0.000000232 41 1 0.000001016 0.000002267 0.000000662 42 1 0.000000253 0.000001782 0.000000699 43 1 -0.000000751 -0.000000392 0.000000040 44 1 -0.000002019 -0.000000933 0.000000169 45 1 -0.000001538 -0.000000645 0.000000219 46 1 0.000002491 -0.000000179 -0.000000840 47 1 0.000002506 -0.000001746 -0.000001534 48 1 0.000002170 -0.000000590 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001386 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 0.000000074 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= 5.96D-11 DEPred=-2.01D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.23394249D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15901 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07976 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.132001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.944602 6.662040 2 9 0 -2.015806 10.801278 2.890776 3 9 0 2.345742 9.537580 -0.061194 4 8 0 1.107309 8.410625 4.436693 5 7 0 1.135652 11.166837 5.059067 6 7 0 2.180010 10.896483 5.867470 7 7 0 2.709461 12.546097 4.417477 8 7 0 -0.482220 7.355788 6.490058 9 7 0 3.711453 4.228854 12.043215 10 6 0 3.096593 11.747749 5.447572 11 6 0 1.470246 12.146284 4.199434 12 6 0 -0.086471 10.391514 5.136533 13 6 0 -0.045267 9.172129 4.180291 14 6 0 -1.329635 8.305968 4.364292 15 6 0 -1.301529 7.077263 3.445359 16 6 0 -1.462138 7.859048 5.796981 17 6 0 -2.194853 7.254602 8.033995 18 6 0 -0.875714 7.013208 7.768940 19 6 0 2.937652 4.701843 11.323423 20 6 0 0.107756 6.425899 8.697057 21 6 0 -0.142613 6.375351 10.074517 22 6 0 0.779788 5.807984 10.939367 23 6 0 1.975773 5.288807 10.429602 24 6 0 2.242269 5.341777 9.057278 25 6 0 1.310323 5.908224 8.200328 26 6 0 0.058547 9.665422 2.742075 27 6 0 1.172721 9.356787 1.962736 28 6 0 1.261832 9.847922 0.669268 29 6 0 0.281018 10.645962 0.102858 30 6 0 -0.835393 10.960055 0.871440 31 6 0 -0.924255 10.467949 2.162707 32 1 0 4.075242 11.799000 5.903069 33 1 0 0.787080 12.529971 3.453943 34 1 0 0.981005 7.981514 5.302111 35 1 0 -2.195641 8.925356 4.117013 36 1 0 -2.751479 7.049405 8.936281 37 1 0 -1.056474 6.797133 10.478923 38 1 0 0.584941 5.771942 12.005128 39 1 0 3.171362 4.938463 8.670653 40 1 0 1.505959 5.946948 7.135027 41 1 0 1.964463 8.741306 2.369787 42 1 0 0.393640 11.009111 -0.911515 43 1 0 -1.635854 11.580350 0.485825 44 1 0 -0.933745 11.037843 4.901434 45 1 0 -0.172718 10.050780 6.169871 46 1 0 -0.412644 6.478401 3.654124 47 1 0 -2.188538 6.461729 3.609463 48 1 0 -1.281091 7.383864 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824980 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662375 4.225983 4.799451 0.000000 5 N 5.454563 3.842761 5.507801 2.825749 0.000000 6 N 5.983038 5.145352 6.084664 3.062237 1.348069 7 N 7.641335 5.263398 5.407583 4.435018 2.188806 8 N 2.555611 5.213263 7.461668 2.802782 4.380563 9 N 9.344183 12.639834 13.287756 9.062447 10.175887 10 C 7.256652 5.793932 5.982903 4.014414 2.081750 11 C 6.585842 3.959064 5.071960 3.760740 1.345452 12 C 4.073042 2.988924 5.801830 2.416363 1.449383 13 C 4.022409 2.863564 4.882691 1.405014 2.479047 14 C 2.842271 2.978029 5.883042 2.440264 3.839912 15 C 3.722928 3.832237 5.625981 2.926277 5.026780 16 C 1.734530 4.172444 7.185794 2.959169 4.270187 17 C 1.717148 6.250094 9.558299 5.018092 5.937006 18 C 2.539683 6.280587 8.835227 4.121774 5.351788 19 C 8.189206 11.526031 12.383223 8.033197 9.180713 20 C 3.984725 7.574058 9.560235 4.805095 6.063665 21 C 4.697107 8.643137 10.905239 6.122883 7.053157 22 C 6.072069 9.875634 11.720684 7.011831 7.963784 23 C 6.755771 10.156473 11.324565 6.812851 8.006228 24 C 6.293485 9.271629 10.038028 5.661781 7.151336 25 C 4.977498 7.949620 9.082789 4.524176 6.127890 26 C 5.240021 2.369646 3.620210 2.355026 2.963588 27 C 6.417391 3.621397 2.346265 2.649522 3.586770 28 C 7.575366 4.072701 1.343409 4.035244 4.585389 29 C 7.800298 3.615524 2.349150 4.945869 5.056256 30 C 6.866675 2.344419 3.607334 4.794238 4.632925 31 C 5.546914 1.353764 4.062536 3.678430 3.622232 32 H 8.060458 6.868059 6.608905 4.737085 3.123005 33 H 6.736580 3.340915 4.872373 4.247041 2.134493 34 H 4.172158 4.769328 5.748816 0.974185 3.198322 35 H 2.833384 2.248351 6.201322 3.358069 4.124224 36 H 2.453231 7.153034 10.636128 6.081895 6.862639 37 H 4.418211 8.633277 11.409609 6.617692 7.298942 38 H 6.771838 10.729843 12.762311 8.032230 8.812261 39 H 7.120624 9.730689 9.903468 5.851721 7.481999 40 H 4.918029 7.347178 8.086005 3.675545 5.629741 41 H 6.583255 4.511924 2.586328 2.261894 3.715152 42 H 8.832768 4.506222 2.588272 5.988722 6.018581 43 H 7.288754 2.556386 4.508353 5.760336 5.363468 44 H 4.097102 2.295554 6.134615 3.359191 2.079397 45 H 3.530519 3.835712 6.740340 2.707856 2.047267 46 H 4.207403 4.673339 5.547148 2.579954 5.133471 47 H 3.480965 4.402048 6.595019 3.917284 5.940507 48 H 4.618741 3.530181 4.882209 3.304293 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473433 6.435971 0.000000 9 N 9.216421 11.328389 7.629035 0.000000 10 C 1.319505 1.359532 5.760556 10.020696 0.000000 11 C 2.201843 1.320244 5.657555 11.368096 2.088464 12 C 2.434379 3.602291 3.347279 10.005242 3.473905 13 C 3.282046 4.362160 2.970698 10.018707 4.255714 14 C 4.613883 5.856263 2.477868 10.049939 5.710591 15 C 5.707379 6.851364 3.165285 10.352128 6.720549 16 C 4.743019 6.424461 1.301486 8.885933 6.002176 17 C 6.090695 8.070404 2.308050 7.753286 7.407926 18 C 5.294607 7.395853 1.381209 6.860332 6.601807 19 C 8.289452 10.453539 6.488480 1.157837 9.175820 20 C 5.682158 7.908255 2.466498 5.386132 6.914795 21 C 6.598064 8.843898 3.731614 4.830843 7.795109 22 C 7.319671 9.573967 4.876957 3.508104 8.414761 23 C 7.231929 9.452630 5.082731 2.596118 8.233760 24 C 6.405740 8.581856 4.250848 3.508977 7.402454 25 C 5.575062 7.767168 2.869439 4.832545 6.698394 26 C 3.972934 4.258239 4.435562 11.375904 4.570068 27 C 4.316508 4.308018 5.219144 11.591243 4.643497 28 C 5.381806 4.839922 6.567651 12.920574 5.459660 29 C 6.074511 5.303186 7.225240 13.982821 6.140632 30 C 5.835838 5.258887 6.684634 13.812727 6.084567 31 C 4.852358 4.754637 5.348542 12.571417 5.347471 32 H 2.099455 2.151859 6.391960 9.754017 1.080675 33 H 3.230116 2.150396 6.131989 12.297808 3.149647 34 H 3.202231 4.960398 1.985895 8.184148 4.322198 35 H 5.108402 6.104103 3.321249 10.944203 6.143618 36 H 6.966864 8.969675 3.350733 7.705715 8.273178 37 H 6.967424 9.163732 4.068527 5.637038 8.189692 38 H 8.153283 10.391112 5.836387 3.486782 9.220640 39 H 6.658725 8.728056 4.893580 3.488469 7.533938 40 H 5.153537 7.237559 2.520650 5.648571 6.247153 41 H 4.114005 4.384574 4.988241 10.816164 4.448953 42 H 7.011308 6.010283 8.300432 14.993492 6.949067 43 H 6.632541 5.939050 7.431595 14.704131 6.858791 44 H 3.263231 3.972655 4.035483 10.906201 4.128663 45 H 2.518331 4.195766 2.731536 9.136617 3.753641 46 H 5.580341 6.866380 2.969372 9.614858 6.580063 47 H 6.621922 7.852567 3.465356 10.532037 7.697614 48 H 6.029983 6.830432 4.170218 11.310427 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215634 4.762435 4.811307 3.914166 4.678147 18 C 6.677827 4.354931 4.269542 3.670000 4.344971 19 C 10.407891 8.932821 8.938993 8.923506 9.256196 20 C 7.403229 5.333025 5.288324 4.936963 5.476375 21 C 8.391757 6.365250 6.524826 6.143531 6.766203 22 C 9.277795 7.445269 7.594952 7.343105 7.880552 23 C 9.278769 7.635906 7.630118 7.537703 7.919529 24 C 8.396189 6.804052 6.609798 6.600685 6.860324 25 C 7.412565 5.606939 5.352701 5.237721 5.549608 26 C 3.204912 2.506325 1.524001 2.531157 3.007156 27 C 3.587845 3.567802 2.536758 3.624014 3.676454 28 C 4.217579 4.697858 3.806899 4.769332 4.685515 29 C 4.521854 5.053481 4.347885 5.121484 5.139298 30 C 4.218845 4.367509 3.843106 4.414574 4.681711 31 C 3.563524 3.090529 2.553901 3.112149 3.644761 32 H 3.131930 4.459647 5.181410 6.616782 7.566030 33 H 1.081521 2.857831 3.534895 4.811592 5.839040 34 H 4.335961 2.641027 1.931134 2.514723 3.078175 35 H 4.880564 2.763629 2.165413 1.093049 2.160093 36 H 8.138726 5.719270 5.869326 4.950118 5.679203 37 H 8.627266 6.511652 6.807049 6.303960 7.043404 38 H 10.116564 8.304749 8.554912 8.274616 8.861844 39 H 8.650912 7.269061 6.959453 7.081229 7.203119 40 H 6.859355 5.126791 4.640966 4.613300 4.772133 41 H 3.896888 3.818953 2.739078 3.875390 3.820026 42 H 5.345469 6.098427 5.430803 6.173394 6.108631 43 H 4.874324 5.044106 4.688131 5.085062 5.398927 44 H 2.738726 1.091277 2.188682 2.812187 4.235754 45 H 3.312566 1.091479 2.178692 2.764587 4.187956 46 H 5.997294 4.197188 2.769114 2.164536 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539750 4.939035 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759900 10.323076 6.779288 27 C 4.887447 7.253960 6.587902 10.602167 7.421276 28 C 6.137514 8.538922 7.937887 11.949959 8.802700 29 C 6.574840 8.974085 8.561760 12.972715 9.575970 30 C 5.854059 8.178063 7.946995 12.753236 9.093315 31 C 4.505955 6.812639 6.585396 11.492651 7.752480 32 H 6.796842 8.031594 7.134231 9.002443 7.239995 33 H 5.689141 7.595941 7.198525 11.306337 8.075359 34 H 2.495766 4.251785 3.235780 7.130281 3.835122 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862044 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879295 4.636430 2.673537 3.405708 40 H 3.775725 4.026675 2.685353 4.598118 2.150419 41 H 4.926016 7.182859 6.340645 9.870763 6.988764 42 H 7.640073 10.040856 9.639958 13.998119 10.649517 43 H 6.487422 8.717767 8.630201 13.626605 9.850527 44 H 3.344539 5.071119 4.942028 9.817054 6.063127 45 H 2.570085 3.922066 3.504007 8.052616 4.427764 46 H 2.756713 4.791872 4.175185 8.555629 5.069985 47 H 2.695439 4.495017 4.396463 9.427630 5.581923 48 H 3.437629 5.711871 5.399781 10.230788 6.521899 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039262 9.088213 9.051442 7.958916 6.743590 27 C 8.741857 9.660657 9.427682 8.221725 7.128750 28 C 10.123731 11.046647 10.796267 9.572111 8.499438 29 C 10.855946 11.877909 11.756401 10.590681 9.437937 30 C 10.305148 11.424351 11.464038 10.394469 9.156292 31 C 8.941871 10.082103 10.177192 9.156398 7.889062 32 H 8.037863 8.492149 8.202433 7.416506 6.900973 33 H 9.087116 10.060653 10.124588 9.229576 8.163914 34 H 5.159277 6.045112 5.876343 4.760281 3.578637 35 H 6.797743 8.069430 8.394878 7.546079 6.169954 36 H 2.925084 4.245389 5.260858 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330689 9.134853 8.768153 7.507098 6.515325 42 H 11.935334 12.947750 12.800233 11.615203 10.482606 43 H 11.012030 12.183270 12.308781 11.288465 10.018310 44 H 7.008959 8.169715 8.489839 7.733258 6.498580 45 H 5.362456 6.454198 6.740750 6.028598 4.845920 46 H 6.426896 7.412565 7.281949 6.126545 4.895068 47 H 6.781608 7.935102 8.076605 7.110910 5.798659 48 H 7.826551 8.927472 8.917197 7.806486 6.524537 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538761 5.469484 6.254171 7.026242 7.080639 33 H 3.040256 3.527253 3.895278 3.877546 3.430215 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021555 4.969124 5.020734 4.064974 36 H 7.287522 8.327886 9.606345 10.008028 9.165491 37 H 8.326414 9.167692 10.531438 11.147425 10.472942 38 H 10.061831 10.679244 12.065386 12.865165 12.364986 39 H 8.196450 8.277216 9.579732 10.692836 10.636793 40 H 5.934651 6.204084 7.555346 8.545912 8.357374 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471221 5.688209 6.113000 5.416575 46 H 3.348277 3.695847 4.802802 5.519168 5.292189 47 H 4.008167 4.731927 5.658277 5.991893 5.437159 48 H 2.668165 3.178420 3.940011 4.283146 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974541 4.164678 0.000000 34 H 4.434888 4.950621 4.913430 0.000000 35 H 2.795591 7.125434 4.725414 3.519429 0.000000 36 H 7.804261 8.852297 8.521387 5.292207 5.201297 37 H 9.091305 8.502448 9.252809 5.688010 6.804479 38 H 11.009242 9.259739 10.901128 7.068912 8.938570 39 H 9.471149 7.452751 9.514718 5.040327 8.089233 40 H 7.146283 6.508875 7.576501 2.788301 5.628603 41 H 3.371775 5.127277 4.112859 3.184807 4.515876 42 H 3.388295 7.785671 4.639508 6.936893 6.027645 43 H 2.134419 7.874704 3.947419 6.557148 4.532977 44 H 2.797409 5.164551 2.698688 3.628768 2.582693 45 H 4.098317 4.601372 3.800509 2.523082 3.094031 46 H 4.289821 7.314893 6.172594 2.630109 3.062831 47 H 4.443119 8.542952 6.760329 3.901386 2.515375 48 H 3.113501 7.776572 5.645930 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959514 2.479669 0.000000 41 H 8.259629 8.869270 10.176444 7.457824 5.543120 42 H 11.070236 12.230522 13.939304 11.678461 9.571290 43 H 9.653201 11.094001 13.090603 11.585137 9.263806 44 H 5.957498 7.007643 8.972101 8.262043 6.071105 45 H 4.828176 5.471304 7.275488 6.600952 4.537722 46 H 5.804944 6.862507 8.439997 6.354689 4.010009 47 H 5.388623 6.970190 8.868777 7.527584 5.132632 48 H 6.710728 8.106136 9.919337 8.072231 5.681520 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552242 7.168346 6.065372 1.778310 0.000000 46 H 3.524329 6.482475 6.128968 4.755612 4.375893 47 H 4.897007 6.912710 6.021864 4.917775 4.847732 48 H 3.518099 5.185994 4.624889 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116451198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2050 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1360 256. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000011 -0.000003228 -0.000001358 2 9 -0.000001095 -0.000001295 -0.000000319 3 9 0.000001171 0.000003274 0.000001108 4 8 0.000000444 0.000000970 0.000000434 5 7 -0.000002367 0.000000664 0.000000969 6 7 -0.000002457 0.000002072 0.000001861 7 7 -0.000003370 0.000002862 0.000002421 8 7 0.000000821 -0.000001023 -0.000000743 9 7 0.000001294 0.000001161 0.000000165 10 6 -0.000002394 0.000001784 0.000001317 11 6 -0.000002686 0.000001123 0.000001233 12 6 -0.000001246 -0.000000149 0.000000270 13 6 -0.000000159 -0.000000188 0.000000268 14 6 0.000000725 -0.000001037 -0.000000725 15 6 0.000001953 -0.000000976 -0.000001048 16 6 0.000000436 -0.000001728 -0.000000714 17 6 0.000000050 -0.000002934 -0.000001219 18 6 0.000000410 -0.000001562 -0.000001178 19 6 0.000000935 0.000000811 -0.000000144 20 6 0.000000480 -0.000001054 -0.000000588 21 6 0.000000082 -0.000001648 -0.000000646 22 6 0.000000189 -0.000001069 -0.000000517 23 6 0.000001023 0.000000055 -0.000000112 24 6 0.000001348 0.000000794 -0.000000344 25 6 0.000001508 -0.000000029 -0.000000380 26 6 0.000000167 0.000000489 0.000000074 27 6 0.000000545 0.000001649 0.000000675 28 6 0.000000797 0.000002127 0.000000490 29 6 0.000000141 0.000001441 0.000000638 30 6 -0.000000389 0.000000205 0.000000244 31 6 -0.000000384 -0.000000280 -0.000000194 32 1 -0.000003047 0.000003181 0.000002394 33 1 -0.000002726 0.000001010 0.000001278 34 1 0.000000527 0.000000659 -0.000000045 35 1 0.000000181 -0.000001967 -0.000000851 36 1 -0.000000058 -0.000003709 -0.000001554 37 1 -0.000000423 -0.000002568 -0.000000997 38 1 -0.000000133 -0.000001539 -0.000000645 39 1 0.000001952 0.000001621 0.000000115 40 1 0.000001628 0.000000582 -0.000000229 41 1 0.000000992 0.000002271 0.000000722 42 1 0.000000298 0.000001773 0.000000688 43 1 -0.000000792 -0.000000394 0.000000084 44 1 -0.000001978 -0.000001044 0.000000274 45 1 -0.000001715 -0.000000672 0.000000166 46 1 0.000002535 -0.000000156 -0.000000833 47 1 0.000002588 -0.000001714 -0.000001539 48 1 0.000002209 -0.000000612 -0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000080 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -4.18D-11 DEPred=-4.13D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.07965767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495693D-03 Quartic linear search produced a step of -0.15981. Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.646322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944600 6.662040 2 9 0 -2.015808 10.801279 2.890771 3 9 0 2.345743 9.537575 -0.061192 4 8 0 1.107308 8.410628 4.436696 5 7 0 1.135649 11.166838 5.059073 6 7 0 2.180003 10.896483 5.867479 7 7 0 2.709463 12.546094 4.417487 8 7 0 -0.482221 7.355790 6.490056 9 7 0 3.711457 4.228854 12.043208 10 6 0 3.096591 11.747744 5.447582 11 6 0 1.470248 12.146284 4.199440 12 6 0 -0.086475 10.391517 5.136533 13 6 0 -0.045269 9.172131 4.180291 14 6 0 -1.329636 8.305969 4.364292 15 6 0 -1.301529 7.077264 3.445359 16 6 0 -1.462140 7.859049 5.796980 17 6 0 -2.194853 7.254602 8.033995 18 6 0 -0.875714 7.013210 7.768939 19 6 0 2.937655 4.701845 11.323418 20 6 0 0.107757 6.425901 8.697055 21 6 0 -0.142608 6.375358 10.074516 22 6 0 0.779793 5.807991 10.939365 23 6 0 1.975775 5.288809 10.429599 24 6 0 2.242269 5.341774 9.057273 25 6 0 1.310322 5.908221 8.200324 26 6 0 0.058547 9.665423 2.742075 27 6 0 1.172721 9.356786 1.962737 28 6 0 1.261833 9.847919 0.669268 29 6 0 0.281020 10.645958 0.102856 30 6 0 -0.835392 10.960052 0.871437 31 6 0 -0.924255 10.467948 2.162704 32 1 0 4.075239 11.798992 5.903082 33 1 0 0.787085 12.529973 3.453947 34 1 0 0.981003 7.981517 5.302113 35 1 0 -2.195643 8.925356 4.117012 36 1 0 -2.751478 7.049403 8.936281 37 1 0 -1.056467 6.797144 10.478923 38 1 0 0.584949 5.771952 12.005127 39 1 0 3.171360 4.938456 8.670647 40 1 0 1.505955 5.946942 7.135023 41 1 0 1.964462 8.741305 2.369790 42 1 0 0.393643 11.009105 -0.911517 43 1 0 -1.635853 11.580346 0.485820 44 1 0 -0.933748 11.037846 4.901433 45 1 0 -0.172727 10.050781 6.169871 46 1 0 -0.412642 6.478404 3.654122 47 1 0 -2.188536 6.461728 3.609463 48 1 0 -1.281093 7.383864 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824985 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454561 3.842765 5.507807 2.825747 0.000000 6 N 5.983032 5.145356 6.084673 3.062236 1.348069 7 N 7.641334 5.263404 5.407591 4.435014 2.188806 8 N 2.555611 5.213265 7.461663 2.802779 4.380560 9 N 9.344182 12.639835 13.287746 9.062442 10.175881 10 C 7.256647 5.793936 5.982909 4.014409 2.081751 11 C 6.585842 3.959070 5.071966 3.760737 1.345452 12 C 4.073042 2.988926 5.801832 2.416363 1.449382 13 C 4.022409 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978030 5.883041 2.440264 3.839912 15 C 3.722929 3.832238 5.625978 2.926278 5.026781 16 C 1.734530 4.172447 7.185792 2.959168 4.270185 17 C 1.717148 6.250098 9.558297 5.018090 5.937002 18 C 2.539682 6.280589 8.835222 4.121771 5.351783 19 C 8.189205 11.526032 12.383214 8.033193 9.180707 20 C 3.984725 7.574060 9.560230 4.805091 6.063659 21 C 4.697107 8.643138 10.905232 6.122877 7.053147 22 C 6.072069 9.875635 11.720676 7.011825 7.963775 23 C 6.755771 10.156475 11.324557 6.812846 8.006222 24 C 6.293484 9.271631 10.038021 5.661778 7.151334 25 C 4.977498 7.949623 9.082783 4.524174 6.127889 26 C 5.240023 2.369647 3.620210 2.355026 2.963591 27 C 6.417391 3.621397 2.346265 2.649522 3.586775 28 C 7.575366 4.072701 1.343409 4.035244 4.585396 29 C 7.800300 3.615524 2.349150 4.945868 5.056262 30 C 6.866678 2.344419 3.607334 4.794238 4.632931 31 C 5.546917 1.353764 4.062536 3.678430 3.622237 32 H 8.060452 6.868063 6.608913 4.737079 3.123005 33 H 6.736584 3.340922 4.872378 4.247039 2.134494 34 H 4.172156 4.769329 5.748815 0.974185 3.198321 35 H 2.833385 2.248354 6.201322 3.358069 4.124224 36 H 2.453231 7.153039 10.636126 6.081893 6.862635 37 H 4.418210 8.633277 11.409602 6.617685 7.298929 38 H 6.771838 10.729843 12.762302 8.032224 8.812249 39 H 7.120623 9.730691 9.903461 5.851720 7.482000 40 H 4.918028 7.347181 8.086000 3.675546 5.629744 41 H 6.583254 4.511924 2.586328 2.261893 3.715155 42 H 8.832770 4.506222 2.588272 5.988721 6.018588 43 H 7.288758 2.556385 4.508353 5.760336 5.363474 44 H 4.097104 2.295556 6.134617 3.359190 2.079397 45 H 3.530515 3.835712 6.740343 2.707856 2.047267 46 H 4.207405 4.673338 5.547141 2.579953 5.133469 47 H 3.480965 4.402051 6.595016 3.917284 5.940508 48 H 4.618741 3.530180 4.882208 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473427 6.435965 0.000000 9 N 9.216412 11.328376 7.629034 0.000000 10 C 1.319505 1.359532 5.760548 10.020681 0.000000 11 C 2.201843 1.320244 5.657552 11.368088 2.088465 12 C 2.434378 3.602291 3.347279 10.005241 3.473905 13 C 3.282046 4.362159 2.970696 10.018704 4.255712 14 C 4.613882 5.856263 2.477868 10.049937 5.710588 15 C 5.707379 6.851364 3.165284 10.352125 6.720546 16 C 4.743014 6.424458 1.301486 8.885931 6.002171 17 C 6.090686 8.070399 2.308050 7.753285 7.407917 18 C 5.294598 7.395845 1.381209 6.860332 6.601796 19 C 8.289442 10.453526 6.488479 1.157837 9.175806 20 C 5.682148 7.908245 2.466498 5.386131 6.914782 21 C 6.598049 8.843883 3.731613 4.830843 7.795092 22 C 7.319656 9.573952 4.876957 3.508104 8.414743 23 C 7.231919 9.452618 5.082731 2.596118 8.233745 24 C 6.405735 8.581848 4.250847 3.508976 7.402444 25 C 5.575057 7.767162 2.869439 4.832544 6.698386 26 C 3.972938 4.258242 4.435561 11.375900 4.570070 27 C 4.316514 4.308022 5.219141 11.591236 4.643500 28 C 5.381814 4.839930 6.567648 12.920567 5.459666 29 C 6.074519 5.303196 7.225238 13.982815 6.140640 30 C 5.835845 5.258896 6.684633 13.812723 6.084575 31 C 4.852363 4.754644 5.348542 12.571415 5.347476 32 H 2.099454 2.151859 6.391950 9.753998 1.080675 33 H 3.230116 2.150396 6.131988 12.297802 3.149647 34 H 3.202229 4.960394 1.985892 8.184145 4.322192 35 H 5.108401 6.104105 3.321249 10.944201 6.143617 36 H 6.966855 8.969670 3.350733 7.705713 8.273169 37 H 6.967405 9.163714 4.068526 5.637038 8.189672 38 H 8.153265 10.391094 5.836386 3.486782 9.220620 39 H 6.658725 8.728051 4.893580 3.488468 7.533932 40 H 5.153539 7.237558 2.520650 5.648570 6.247150 41 H 4.114010 4.384576 4.988236 10.816156 4.448954 42 H 7.011317 6.010295 8.300430 14.993485 6.949076 43 H 6.632548 5.939061 7.431595 14.704128 6.858799 44 H 3.263231 3.972657 4.035485 10.906202 4.128664 45 H 2.518331 4.195766 2.731535 9.136619 3.753641 46 H 5.580339 6.866376 2.969372 9.614855 6.580057 47 H 6.621920 7.852567 3.465353 10.532032 7.697611 48 H 6.029986 6.830435 4.170217 11.310425 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956694 2.519006 1.506616 2.483366 17 C 7.215631 4.762434 4.811306 3.914166 4.678147 18 C 6.677822 4.354930 4.269540 3.669999 4.344970 19 C 10.407883 8.932820 8.938991 8.923504 9.256193 20 C 7.403223 5.333024 5.288322 4.936962 5.476374 21 C 8.391747 6.365246 6.524822 6.143530 6.766202 22 C 9.277784 7.445266 7.594948 7.343104 7.880551 23 C 9.278761 7.635905 7.630115 7.537702 7.919527 24 C 8.396184 6.804054 6.609797 6.600684 6.860322 25 C 7.412562 5.606942 5.352700 5.237721 5.549606 26 C 3.204915 2.506327 1.524001 2.531157 3.007155 27 C 3.587848 3.567803 2.536758 3.624013 3.676452 28 C 4.217586 4.697860 3.806900 4.769331 4.685513 29 C 4.521862 5.053484 4.347885 5.121483 5.139296 30 C 4.218853 4.367511 3.843107 4.414575 4.681709 31 C 3.563531 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181408 6.616779 7.566027 33 H 1.081521 2.857831 3.534897 4.811595 5.839043 34 H 4.335958 2.641027 1.931134 2.514722 3.078175 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138724 5.719269 5.869325 4.950119 5.679203 37 H 8.627253 6.511645 6.807044 6.303958 7.043404 38 H 10.116552 8.304744 8.554908 8.274614 8.861844 39 H 8.650911 7.269066 6.959454 7.081229 7.203115 40 H 6.859356 5.126796 4.640968 4.613300 4.772129 41 H 3.896889 3.818954 2.739077 3.875389 3.820024 42 H 5.345478 6.098429 5.430804 6.173394 6.108629 43 H 4.874333 5.044108 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997292 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236528 5.759899 10.323072 6.779285 27 C 4.887446 7.253958 6.587899 10.602161 7.421271 28 C 6.137513 8.538921 7.937884 11.949953 8.802696 29 C 6.574840 8.974085 8.561758 12.972709 9.575967 30 C 5.854059 8.178064 7.946994 12.753233 9.093314 31 C 4.505956 6.812641 6.585396 11.492649 7.752479 32 H 6.796836 8.031583 7.134218 9.002425 7.239980 33 H 5.689144 7.595942 7.198523 11.306331 8.075355 34 H 2.495764 4.251781 3.235776 7.130277 3.835118 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735482 2.724586 4.588732 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405708 40 H 3.775725 4.026674 2.685353 4.598117 2.150419 41 H 4.926014 7.182855 6.340640 9.870755 6.988758 42 H 7.640073 10.040856 9.639956 13.998113 10.649514 43 H 6.487423 8.717769 8.630201 13.626603 9.850526 44 H 3.344541 5.071121 4.942029 9.817055 6.063128 45 H 2.570083 3.922062 3.504005 8.052617 4.427763 46 H 2.756713 4.791874 4.175185 8.555627 5.069985 47 H 2.695438 4.495017 4.396461 9.427625 5.581920 48 H 3.437629 5.711872 5.399780 10.230786 6.521899 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039259 9.088209 9.051438 7.958914 6.743589 27 C 8.741851 9.660651 9.427676 8.221721 7.128746 28 C 10.123725 11.046641 10.796261 9.572106 8.499434 29 C 10.855942 11.877904 11.756396 10.590677 9.437934 30 C 10.305146 11.424348 11.464036 10.394467 9.156291 31 C 8.941870 10.082101 10.177191 9.156397 7.889062 32 H 8.037842 8.492127 8.202414 7.416493 6.900962 33 H 9.087109 10.060645 10.124582 9.229573 8.163913 34 H 5.159271 6.045106 5.876339 4.760279 3.578636 35 H 6.797742 8.069429 8.394877 7.546078 6.169954 36 H 2.925084 4.245388 5.260857 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134845 8.768146 7.507091 6.515320 42 H 11.935330 12.947745 12.800228 11.615198 10.482603 43 H 11.012029 12.183269 12.308779 11.288464 10.018310 44 H 7.008957 8.169714 8.489839 7.733261 6.498583 45 H 5.362452 6.454195 6.740751 6.028602 4.845924 46 H 6.426896 7.412565 7.281948 6.126542 4.895066 47 H 6.781606 7.935100 8.076600 7.110904 5.798653 48 H 7.826550 8.927471 8.917196 7.806485 6.524536 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469488 6.254178 7.026251 7.080647 33 H 3.040260 3.527256 3.895284 3.877554 3.430225 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064976 36 H 7.287522 8.327884 9.606344 10.008028 9.165493 37 H 8.326409 9.167686 10.531432 11.147421 10.472939 38 H 10.061826 10.679237 12.065379 12.865160 12.364983 39 H 8.196449 8.277213 9.579727 10.692833 10.636792 40 H 5.934651 6.204081 7.555343 8.545910 8.357374 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471222 5.688211 6.113001 5.416576 46 H 3.348274 3.695841 4.802796 5.519163 5.292185 47 H 4.008167 4.731925 5.658275 5.991893 5.437160 48 H 2.668165 3.178420 3.940010 4.283144 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974550 4.164679 0.000000 34 H 4.434888 4.950614 4.913428 0.000000 35 H 2.795593 7.125433 4.725420 3.519428 0.000000 36 H 7.804264 8.852285 8.521388 5.292204 5.201298 37 H 9.091302 8.502424 9.252799 5.688003 6.804478 38 H 11.009240 9.259713 10.901118 7.068906 8.938568 39 H 9.471149 7.452743 9.514718 5.040328 8.089232 40 H 7.146284 6.508871 7.576503 2.788302 5.628603 41 H 3.371775 5.127278 4.112860 3.184806 4.515876 42 H 3.388295 7.785681 4.639517 6.936893 6.027646 43 H 2.134419 7.874713 3.947430 6.557148 4.532979 44 H 2.797411 5.164552 2.698690 3.628769 2.582694 45 H 4.098318 4.601373 3.800510 2.523084 3.094027 46 H 4.289818 7.314886 6.172593 2.630108 3.062831 47 H 4.443120 8.542948 6.760334 3.901384 2.515376 48 H 3.113499 7.776572 5.645935 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305741 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869262 10.176435 7.457819 5.543117 42 H 11.070237 12.230517 13.939299 11.678457 9.571287 43 H 9.653205 11.093999 13.090601 11.585137 9.263807 44 H 5.957501 7.007639 8.972098 8.262048 6.071111 45 H 4.828172 5.471296 7.275484 6.600959 4.537730 46 H 5.804946 6.862508 8.439997 6.354686 4.010005 47 H 5.388622 6.970191 8.868775 7.527577 5.132625 48 H 6.710729 8.106136 9.919336 8.072229 5.681518 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962649 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524323 6.482469 6.128964 4.755612 4.375892 47 H 4.897005 6.912709 6.021866 4.917777 4.847729 48 H 3.518100 5.185992 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117422627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2947 2742. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 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 -0.000000040 -0.000003171 -0.000001422 2 9 -0.000001069 -0.000001370 -0.000000244 3 9 0.000001253 0.000003279 0.000001045 4 8 0.000000499 0.000000937 0.000000300 5 7 -0.000002176 0.000000827 0.000001145 6 7 -0.000002300 0.000001493 0.000001165 7 7 -0.000002992 0.000002492 0.000001990 8 7 0.000000529 -0.000001010 -0.000000507 9 7 0.000001231 0.000001221 0.000000170 10 6 -0.000002854 0.000002435 0.000002031 11 6 -0.000002888 0.000001146 0.000001472 12 6 -0.000001440 -0.000000281 0.000000340 13 6 -0.000000084 0.000000069 0.000000078 14 6 0.000000653 -0.000001131 -0.000000759 15 6 0.000002067 -0.000000894 -0.000001003 16 6 0.000000606 -0.000001788 -0.000000802 17 6 0.000000129 -0.000002992 -0.000001257 18 6 0.000000523 -0.000001629 -0.000001123 19 6 0.000001109 0.000000697 -0.000000057 20 6 0.000000563 -0.000001077 -0.000000657 21 6 0.000000108 -0.000001671 -0.000000752 22 6 0.000000277 -0.000001138 -0.000000561 23 6 0.000000930 0.000000099 -0.000000199 24 6 0.000001411 0.000000757 -0.000000141 25 6 0.000001251 0.000000113 -0.000000350 26 6 0.000000037 0.000000480 0.000000227 27 6 0.000000634 0.000001663 0.000000548 28 6 0.000000651 0.000002127 0.000000708 29 6 0.000000207 0.000001410 0.000000553 30 6 -0.000000352 0.000000211 0.000000183 31 6 -0.000000378 -0.000000230 -0.000000034 32 1 -0.000003049 0.000003200 0.000002329 33 1 -0.000002766 0.000000988 0.000001224 34 1 0.000000529 0.000000628 0.000000058 35 1 0.000000134 -0.000001881 -0.000000896 36 1 -0.000000056 -0.000003677 -0.000001590 37 1 -0.000000440 -0.000002609 -0.000001011 38 1 -0.000000123 -0.000001580 -0.000000658 39 1 0.000001942 0.000001669 0.000000142 40 1 0.000001632 0.000000618 -0.000000217 41 1 0.000000998 0.000002277 0.000000688 42 1 0.000000277 0.000001777 0.000000710 43 1 -0.000000772 -0.000000392 0.000000075 44 1 -0.000002008 -0.000000972 0.000000181 45 1 -0.000001635 -0.000000626 0.000000191 46 1 0.000002508 -0.000000169 -0.000000839 47 1 0.000002531 -0.000001726 -0.000001537 48 1 0.000002203 -0.000000599 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001383 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 0.000000051 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.05D-11 DEPred=-8.65D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.24687147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 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0.02563 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.498063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944585 6.662036 2 9 0 -2.015801 10.801289 2.890782 3 9 0 2.345732 9.537569 -0.061201 4 8 0 1.107306 8.410616 4.436689 5 7 0 1.135665 11.166829 5.059065 6 7 0 2.180025 10.896471 5.867463 7 7 0 2.709475 12.546086 4.417471 8 7 0 -0.482221 7.355795 6.490061 9 7 0 3.711457 4.228877 12.043224 10 6 0 3.096609 11.747734 5.447562 11 6 0 1.470258 12.146276 4.199431 12 6 0 -0.086461 10.391511 5.136535 13 6 0 -0.045267 9.172127 4.180290 14 6 0 -1.329639 8.305973 4.364295 15 6 0 -1.301545 7.077271 3.445358 16 6 0 -1.462141 7.859049 5.796982 17 6 0 -2.194860 7.254585 8.033991 18 6 0 -0.875717 7.013204 7.768939 19 6 0 2.937656 4.701862 11.323430 20 6 0 0.107754 6.425901 8.697058 21 6 0 -0.142631 6.375321 10.074514 22 6 0 0.779770 5.807959 10.939365 23 6 0 1.975775 5.288819 10.429607 24 6 0 2.242289 5.341822 9.057288 25 6 0 1.310341 5.908263 8.200335 26 6 0 0.058546 9.665421 2.742075 27 6 0 1.172715 9.356781 1.962732 28 6 0 1.261825 9.847917 0.669264 29 6 0 0.281015 10.645963 0.102859 30 6 0 -0.835392 10.960062 0.871444 31 6 0 -0.924253 10.467954 2.162710 32 1 0 4.075260 11.798982 5.903055 33 1 0 0.787090 12.529967 3.453944 34 1 0 0.981003 7.981508 5.302107 35 1 0 -2.195643 8.925367 4.117020 36 1 0 -2.751488 7.049379 8.936273 37 1 0 -1.056509 6.797072 10.478916 38 1 0 0.584910 5.771891 12.005123 39 1 0 3.171397 4.938537 8.670667 40 1 0 1.505991 5.947011 7.135039 41 1 0 1.964454 8.741294 2.369780 42 1 0 0.393636 11.009113 -0.911514 43 1 0 -1.635850 11.580362 0.485831 44 1 0 -0.933734 11.037843 4.901443 45 1 0 -0.172704 10.050774 6.169873 46 1 0 -0.412662 6.478403 3.654116 47 1 0 -2.188556 6.461741 3.609465 48 1 0 -1.281112 7.383873 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824991 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454583 3.842760 5.507801 2.825750 0.000000 6 N 5.983059 5.145351 6.084663 3.062240 1.348069 7 N 7.641355 5.263394 5.407585 4.435023 2.188806 8 N 2.555611 5.213262 7.461667 2.802781 4.380558 9 N 9.344183 12.639829 13.287758 9.062446 10.175872 10 C 7.256673 5.793929 5.982902 4.014418 2.081751 11 C 6.585860 3.959061 5.071961 3.760742 1.345452 12 C 4.073059 2.988925 5.801830 2.416363 1.449383 13 C 4.022417 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978029 5.883042 2.440265 3.839912 15 C 3.722917 3.832236 5.625980 2.926279 5.026781 16 C 1.734530 4.172447 7.185794 2.959169 4.270190 17 C 1.717148 6.250101 9.558301 5.018096 5.937022 18 C 2.539683 6.280588 8.835227 4.121776 5.351792 19 C 8.189206 11.526027 12.383225 8.033196 9.180699 20 C 3.984725 7.574058 9.560236 4.805096 6.063662 21 C 4.697105 8.643145 10.905250 6.122895 7.053178 22 C 6.072068 9.875639 11.720695 7.011841 7.963798 23 C 6.755771 10.156470 11.324566 6.812850 8.006217 24 C 6.293486 9.271618 10.038019 5.661768 7.151301 25 C 4.977501 7.949609 9.082779 4.524161 6.127855 26 C 5.240027 2.369646 3.620210 2.355026 2.963587 27 C 6.417394 3.621397 2.346265 2.649522 3.586770 28 C 7.575369 4.072701 1.343409 4.035244 4.585389 29 C 7.800302 3.615524 2.349150 4.945869 5.056254 30 C 6.866681 2.344419 3.607334 4.794238 4.632924 31 C 5.546921 1.353764 4.062536 3.678430 3.622231 32 H 8.060480 6.868057 6.608904 4.737089 3.123005 33 H 6.736595 3.340910 4.872376 4.247043 2.134493 34 H 4.172162 4.769328 5.748816 0.974185 3.198321 35 H 2.833385 2.248352 6.201323 3.358069 4.124222 36 H 2.453230 7.153042 10.636130 6.081900 6.862659 37 H 4.418207 8.633294 11.409628 6.617713 7.298985 38 H 6.771835 10.729853 12.762327 8.032246 8.812288 39 H 7.120626 9.730671 9.903451 5.851699 7.481944 40 H 4.918034 7.347159 8.085984 3.675513 5.629681 41 H 6.583257 4.511924 2.586328 2.261894 3.715153 42 H 8.832772 4.506222 2.588272 5.988721 6.018579 43 H 7.288761 2.556385 4.508353 5.760336 5.363466 44 H 4.097118 2.295557 6.134619 3.359191 2.079397 45 H 3.530541 3.835715 6.740339 2.707853 2.047267 46 H 4.207393 4.673337 5.547144 2.579955 5.133472 47 H 3.480946 4.402048 6.595019 3.917285 5.940508 48 H 4.618730 3.530177 4.882210 3.304297 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473430 6.435967 0.000000 9 N 9.216405 11.328373 7.629035 0.000000 10 C 1.319505 1.359532 5.760552 10.020679 0.000000 11 C 2.201843 1.320244 5.657550 11.368081 2.088464 12 C 2.434378 3.602291 3.347272 10.005228 3.473905 13 C 3.282047 4.362161 2.970695 10.018704 4.255715 14 C 4.613885 5.856264 2.477869 10.049941 5.710592 15 C 5.707382 6.851367 3.165293 10.352142 6.720552 16 C 4.743023 6.424464 1.301486 8.885933 6.002180 17 C 6.090714 8.070421 2.308050 7.753286 7.407945 18 C 5.294614 7.395858 1.381209 6.860332 6.601814 19 C 8.289437 10.453525 6.488481 1.157837 9.175806 20 C 5.682157 7.908254 2.466498 5.386132 6.914795 21 C 6.598092 8.843924 3.731616 4.830843 7.795139 22 C 7.319690 9.573987 4.876959 3.508104 8.414783 23 C 7.231918 9.452620 5.082732 2.596118 8.233749 24 C 6.405699 8.581817 4.250847 3.508977 7.402411 25 C 5.575022 7.767132 2.869437 4.832545 6.698354 26 C 3.972934 4.258239 4.435561 11.375902 4.570067 27 C 4.316508 4.308020 5.219144 11.591243 4.643497 28 C 5.381805 4.839923 6.567651 12.920575 5.459658 29 C 6.074509 5.303184 7.225240 13.982820 6.140629 30 C 5.835836 5.258883 6.684633 13.812724 6.084564 31 C 4.852356 4.754635 5.348541 12.571414 5.347469 32 H 2.099455 2.151859 6.391958 9.754000 1.080675 33 H 3.230116 2.150396 6.131983 12.297794 3.149647 34 H 3.202232 4.960400 1.985894 8.184148 4.322200 35 H 5.108402 6.104101 3.321248 10.944202 6.143617 36 H 6.966888 8.969697 3.350733 7.705715 8.273202 37 H 6.967476 9.163782 4.068531 5.637037 8.189747 38 H 8.153318 10.391148 5.836389 3.486781 9.220680 39 H 6.658660 8.727992 4.893578 3.488470 7.533868 40 H 5.153467 7.237495 2.520646 5.648571 6.247082 41 H 4.114006 4.384579 4.988240 10.816166 4.448955 42 H 7.011305 6.010280 8.300432 14.993491 6.949063 43 H 6.632538 5.939045 7.431594 14.704127 6.858787 44 H 3.263231 3.972656 4.035474 10.906184 4.128663 45 H 2.518330 4.195765 2.731526 9.136599 3.753640 46 H 5.580345 6.866383 2.969383 9.614877 6.580067 47 H 6.621925 7.852569 3.465363 10.532053 7.697617 48 H 6.029987 6.830434 4.170225 11.310443 6.892940 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434285 2.956696 2.519008 1.506616 2.483366 17 C 7.215649 4.762447 4.811312 3.914166 4.678141 18 C 6.677830 4.354932 4.269543 3.670000 4.344973 19 C 10.407878 8.932808 8.938990 8.923507 9.256209 20 C 7.403226 5.333021 5.288323 4.936964 5.476382 21 C 8.391778 6.365263 6.524835 6.143534 6.766204 22 C 9.277810 7.445277 7.594959 7.343108 7.880556 23 C 9.278758 7.635895 7.630115 7.537705 7.919541 24 C 8.396154 6.804023 6.609784 6.600685 6.860342 25 C 7.412531 5.606910 5.352686 5.237721 5.549625 26 C 3.204912 2.506326 1.524001 2.531156 3.007155 27 C 3.587846 3.567802 2.536758 3.624013 3.676453 28 C 4.217580 4.697859 3.806900 4.769332 4.685514 29 C 4.521852 5.053482 4.347885 5.121484 5.139297 30 C 4.218842 4.367510 3.843107 4.414575 4.681709 31 C 3.563521 3.090530 2.553902 3.112149 3.644759 32 H 3.131930 4.459647 5.181412 6.616784 7.566034 33 H 1.081521 2.857831 3.534895 4.811591 5.839039 34 H 4.335962 2.641024 1.931134 2.514724 3.078179 35 H 4.880562 2.763627 2.165412 1.093049 2.160093 36 H 8.138745 5.719285 5.869332 4.950118 5.679195 37 H 8.627309 6.511683 6.807068 6.303965 7.043400 38 H 10.116593 8.304766 8.554925 8.274620 8.861846 39 H 8.650857 7.269020 6.959432 7.081228 7.203141 40 H 6.859297 5.126743 4.640939 4.613298 4.772158 41 H 3.896891 3.818953 2.739077 3.875389 3.820026 42 H 5.345467 6.098428 5.430804 6.173395 6.108630 43 H 4.874320 5.044107 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812185 4.235753 45 H 3.312566 1.091479 2.178692 2.764587 4.187957 46 H 5.997295 4.197188 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861079 6.236533 5.759902 10.323074 6.779287 27 C 4.887447 7.253962 6.587903 10.602167 7.421276 28 C 6.137514 8.538925 7.937888 11.949960 8.802701 29 C 6.574841 8.974088 8.561762 12.972714 9.575970 30 C 5.854060 8.178067 7.946996 12.753233 9.093315 31 C 4.505956 6.812644 6.585397 11.492648 7.752479 32 H 6.796847 8.031615 7.134239 9.002429 7.239997 33 H 5.689143 7.595954 7.198526 11.306324 8.075356 34 H 2.495766 4.251789 3.235781 7.130280 3.835123 35 H 2.120691 4.258423 4.328404 9.804136 5.703483 36 H 3.489000 1.079841 2.209636 6.601190 2.936191 37 H 4.817970 2.735474 2.724586 4.588732 2.160623 38 H 6.862045 5.069062 4.649682 2.673028 3.405687 39 H 6.185235 5.879298 4.636431 2.673537 3.405709 40 H 3.775724 4.026681 2.685355 4.598117 2.150420 41 H 4.926015 7.182860 6.340646 9.870764 6.988764 42 H 7.640074 10.040859 9.639959 13.998118 10.649517 43 H 6.487424 8.717772 8.630202 13.626601 9.850526 44 H 3.344538 5.071128 4.942026 9.817038 6.063119 45 H 2.570088 3.922082 3.504008 8.052599 4.427757 46 H 2.756713 4.791867 4.175189 8.555647 5.069995 47 H 2.695438 4.495005 4.396463 9.427645 5.581929 48 H 3.437629 5.711866 5.399783 10.230802 6.521906 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039272 9.088220 9.051440 7.958904 6.743578 27 C 8.741867 9.660667 9.427682 8.221715 7.128738 28 C 10.123741 11.046656 10.796267 9.572102 8.499427 29 C 10.855956 11.877917 11.756400 10.590671 9.437926 30 C 10.305157 11.424358 11.464036 10.394458 9.156281 31 C 8.941880 10.082109 10.177190 9.156387 7.889050 32 H 8.037896 8.492175 8.202422 7.416460 6.900931 33 H 9.087134 10.060665 10.124577 9.229544 8.163883 34 H 5.159288 6.045121 5.876342 4.760269 3.578622 35 H 6.797744 8.069430 8.394877 7.546076 6.169952 36 H 2.925078 4.245384 5.260859 5.279034 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330700 9.134863 8.768154 7.507087 6.515313 42 H 11.935344 12.947758 12.800233 11.615193 10.482596 43 H 11.012038 12.183277 12.308778 11.288454 10.018300 44 H 7.008967 8.169718 8.489825 7.733228 6.498551 45 H 5.362470 6.454204 6.740735 6.028564 4.845885 46 H 6.426901 7.412574 7.281966 6.126569 4.895090 47 H 6.781603 7.935102 8.076617 7.110934 5.798682 48 H 7.826553 8.927478 8.917209 7.806504 6.524553 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469485 6.254170 7.026239 7.080636 33 H 3.040256 3.527255 3.895280 3.877545 3.430212 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020735 4.064976 36 H 7.287527 8.327889 9.606348 10.008031 9.165496 37 H 8.326432 9.167711 10.531457 11.147443 10.472960 38 H 10.061844 10.679259 12.065401 12.865179 12.364998 39 H 8.196431 8.277197 9.579714 10.692818 10.636776 40 H 5.934627 6.204060 7.555324 8.545892 8.357354 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914035 4.965440 4.031949 45 H 3.457133 4.471220 5.688208 6.113000 5.416577 46 H 3.348274 3.695843 4.802798 5.519164 5.292186 47 H 4.008167 4.731926 5.658277 5.991894 5.437159 48 H 2.668165 3.178421 3.940012 4.283145 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974539 4.164678 0.000000 34 H 4.434888 4.950624 4.913430 0.000000 35 H 2.795592 7.125434 4.725411 3.519429 0.000000 36 H 7.804267 8.852323 8.521403 5.292212 5.201296 37 H 9.091322 8.502509 9.252846 5.688030 6.804482 38 H 11.009254 9.259784 10.901153 7.068926 8.938571 39 H 9.471130 7.452674 9.514669 5.040307 8.089229 40 H 7.146262 6.508801 7.576449 2.788266 5.628599 41 H 3.371775 5.127279 4.112863 3.184807 4.515877 42 H 3.388295 7.785667 4.639507 6.936893 6.027647 43 H 2.134419 7.874700 3.947415 6.557148 4.532979 44 H 2.797413 5.164551 2.698689 3.628765 2.582690 45 H 4.098319 4.601372 3.800509 2.523077 3.094031 46 H 4.289818 7.314898 6.172593 2.630114 3.062831 47 H 4.443119 8.542956 6.760328 3.901389 2.515376 48 H 3.113498 7.776576 5.645929 3.730013 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305724 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293390 4.959748 4.301510 0.000000 40 H 4.752450 4.297734 4.959514 2.479668 0.000000 41 H 8.259631 8.869290 10.176460 7.457805 5.543094 42 H 11.070239 12.230540 13.939319 11.678444 9.571271 43 H 9.653207 11.094018 13.090615 11.585120 9.263788 44 H 5.957510 7.007668 8.972113 8.262002 6.071061 45 H 4.828195 5.471338 7.275505 6.600905 4.537668 46 H 5.804938 6.862505 8.440002 6.354719 4.010041 47 H 5.388608 6.970175 8.868770 7.527617 5.132669 48 H 6.710720 8.106134 9.919340 8.072254 5.681542 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962651 4.503878 0.000000 45 H 4.552240 7.168347 6.065374 1.778310 0.000000 46 H 3.524326 6.482471 6.128964 4.755611 4.375894 47 H 4.897007 6.912710 6.021865 4.917774 4.847732 48 H 3.518101 5.185993 4.624886 4.443372 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114942530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000008 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2913 2777. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000371 -0.000003332 -0.000001429 2 9 -0.000001017 -0.000001352 -0.000000319 3 9 0.000001229 0.000003264 0.000001082 4 8 0.000000481 0.000000905 0.000000449 5 7 -0.000002618 0.000000782 0.000000835 6 7 -0.000002077 0.000001778 0.000002029 7 7 -0.000003483 0.000002303 0.000002399 8 7 0.000000920 -0.000001040 -0.000001072 9 7 0.000001270 0.000001161 0.000000109 10 6 -0.000002557 0.000002303 0.000001300 11 6 -0.000002382 0.000001523 0.000001215 12 6 -0.000001286 -0.000000399 0.000000194 13 6 -0.000000308 -0.000000078 0.000000141 14 6 0.000000697 -0.000001057 -0.000000582 15 6 0.000001993 -0.000000913 -0.000000981 16 6 0.000000029 -0.000001532 -0.000001014 17 6 -0.000000149 -0.000002795 -0.000001237 18 6 0.000000282 -0.000001713 -0.000000662 19 6 0.000001081 0.000000736 0.000000018 20 6 0.000000563 -0.000001095 -0.000000452 21 6 0.000000064 -0.000001562 -0.000000719 22 6 0.000000250 -0.000000993 -0.000000539 23 6 0.000000954 0.000000083 -0.000000162 24 6 0.000001363 0.000000662 -0.000000291 25 6 0.000001427 -0.000000053 -0.000000399 26 6 0.000000104 0.000000555 0.000000046 27 6 0.000000591 0.000001694 0.000000611 28 6 0.000000749 0.000002120 0.000000624 29 6 0.000000166 0.000001417 0.000000573 30 6 -0.000000406 0.000000181 0.000000269 31 6 -0.000000438 -0.000000279 -0.000000008 32 1 -0.000003140 0.000003138 0.000002384 33 1 -0.000002747 0.000000963 0.000001297 34 1 0.000000570 0.000000646 0.000000005 35 1 0.000000231 -0.000001984 -0.000000879 36 1 0.000000034 -0.000003695 -0.000001582 37 1 -0.000000359 -0.000002508 -0.000001025 38 1 -0.000000080 -0.000001491 -0.000000623 39 1 0.000001914 0.000001562 0.000000127 40 1 0.000001574 0.000000544 -0.000000309 41 1 0.000001010 0.000002285 0.000000717 42 1 0.000000301 0.000001773 0.000000672 43 1 -0.000000797 -0.000000402 0.000000082 44 1 -0.000002021 -0.000000954 0.000000161 45 1 -0.000001720 -0.000000659 0.000000293 46 1 0.000002546 -0.000000185 -0.000000854 47 1 0.000002599 -0.000001700 -0.000001539 48 1 0.000002222 -0.000000606 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000139 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 4.55D-12 DEPred=-1.50D-11 R=-3.04D-01 Trust test=-3.04D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.61972637D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21302 0.78698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 -0.00000 0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A44 2.24707 -0.00000 -0.00000 0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 0.00000 -0.00000 2.08479 A47 2.20435 0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 -0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 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-0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.339963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.944604 6.662042 2 9 0 -2.015806 10.801280 2.890774 3 9 0 2.345741 9.537573 -0.061194 4 8 0 1.107309 8.410627 4.436695 5 7 0 1.135652 11.166839 5.059068 6 7 0 2.180010 10.896485 5.867471 7 7 0 2.709462 12.546097 4.417477 8 7 0 -0.482220 7.355790 6.490058 9 7 0 3.711453 4.228851 12.043212 10 6 0 3.096595 11.747747 5.447570 11 6 0 1.470247 12.146285 4.199434 12 6 0 -0.086471 10.391516 5.136533 13 6 0 -0.045267 9.172131 4.180292 14 6 0 -1.329635 8.305970 4.364293 15 6 0 -1.301530 7.077264 3.445361 16 6 0 -1.462139 7.859051 5.796982 17 6 0 -2.194853 7.254603 8.033997 18 6 0 -0.875714 7.013210 7.768940 19 6 0 2.937652 4.701842 11.323421 20 6 0 0.107756 6.425900 8.697057 21 6 0 -0.142615 6.375345 10.074516 22 6 0 0.779784 5.807977 10.939366 23 6 0 1.975773 5.288806 10.429601 24 6 0 2.242273 5.341784 9.057278 25 6 0 1.310327 5.908231 8.200328 26 6 0 0.058547 9.665423 2.742075 27 6 0 1.172720 9.356785 1.962736 28 6 0 1.261831 9.847918 0.669267 29 6 0 0.281019 10.645958 0.102856 30 6 0 -0.835392 10.960053 0.871438 31 6 0 -0.924254 10.467948 2.162705 32 1 0 4.075244 11.798997 5.903067 33 1 0 0.787081 12.529974 3.453944 34 1 0 0.981004 7.981515 5.302112 35 1 0 -2.195642 8.925357 4.117014 36 1 0 -2.751479 7.049405 8.936282 37 1 0 -1.056479 6.797122 10.478922 38 1 0 0.584936 5.771929 12.005126 39 1 0 3.171368 4.938475 8.670653 40 1 0 1.505965 5.946961 7.135028 41 1 0 1.964461 8.741303 2.369788 42 1 0 0.393641 11.009105 -0.911517 43 1 0 -1.635853 11.580348 0.485822 44 1 0 -0.933745 11.037845 4.901436 45 1 0 -0.172719 10.050781 6.169871 46 1 0 -0.412643 6.478403 3.654125 47 1 0 -2.188537 6.461729 3.609466 48 1 0 -1.281093 7.383864 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824984 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454563 3.842762 5.507805 2.825749 0.000000 6 N 5.983038 5.145353 6.084668 3.062237 1.348069 7 N 7.641336 5.263398 5.407588 4.435017 2.188806 8 N 2.555611 5.213265 7.461665 2.802781 4.380563 9 N 9.344183 12.639836 13.287752 9.062445 10.175887 10 C 7.256652 5.793932 5.982904 4.014411 2.081751 11 C 6.585842 3.959065 5.071964 3.760739 1.345452 12 C 4.073042 2.988926 5.801831 2.416362 1.449382 13 C 4.022409 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978030 5.883041 2.440264 3.839912 15 C 3.722928 3.832239 5.625979 2.926278 5.026781 16 C 1.734530 4.172447 7.185793 2.959168 4.270187 17 C 1.717148 6.250098 9.558298 5.018092 5.937007 18 C 2.539682 6.280589 8.835224 4.121773 5.351788 19 C 8.189205 11.526033 12.383220 8.033196 9.180714 20 C 3.984725 7.574060 9.560233 4.805094 6.063665 21 C 4.697106 8.643142 10.905239 6.122884 7.053162 22 C 6.072068 9.875638 11.720684 7.011832 7.963789 23 C 6.755771 10.156475 11.324562 6.812850 8.006228 24 C 6.293485 9.271629 10.038022 5.661777 7.151332 25 C 4.977499 7.949620 9.082784 4.524172 6.127885 26 C 5.240022 2.369647 3.620210 2.355026 2.963589 27 C 6.417391 3.621397 2.346265 2.649522 3.586773 28 C 7.575366 4.072701 1.343409 4.035244 4.585393 29 C 7.800299 3.615524 2.349150 4.945869 5.056259 30 C 6.866677 2.344419 3.607334 4.794238 4.632928 31 C 5.546916 1.353765 4.062536 3.678431 3.622234 32 H 8.060458 6.868059 6.608906 4.737081 3.123005 33 H 6.736581 3.340916 4.872380 4.247042 2.134494 34 H 4.172157 4.769328 5.748815 0.974185 3.198323 35 H 2.833385 2.248353 6.201322 3.358069 4.124224 36 H 2.453231 7.153038 10.636127 6.081895 6.862640 37 H 4.418209 8.633284 11.409611 6.617695 7.298950 38 H 6.771837 10.729849 12.762312 8.032232 8.812268 39 H 7.120624 9.730687 9.903460 5.851716 7.481992 40 H 4.918030 7.347175 8.085997 3.675538 5.629731 41 H 6.583254 4.511924 2.586328 2.261894 3.715155 42 H 8.832769 4.506222 2.588272 5.988721 6.018584 43 H 7.288757 2.556385 4.508353 5.760336 5.363470 44 H 4.097101 2.295557 6.134618 3.359190 2.079397 45 H 3.530518 3.835714 6.740341 2.707854 2.047267 46 H 4.207404 4.673340 5.547143 2.579953 5.133470 47 H 3.480964 4.402051 6.595016 3.917284 5.940508 48 H 4.618741 3.530182 4.882208 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473433 6.435970 0.000000 9 N 9.216422 11.328389 7.629034 0.000000 10 C 1.319505 1.359532 5.760554 10.020696 0.000000 11 C 2.201843 1.320244 5.657555 11.368097 2.088464 12 C 2.434378 3.602291 3.347279 10.005242 3.473905 13 C 3.282046 4.362160 2.970697 10.018707 4.255713 14 C 4.613883 5.856263 2.477868 10.049938 5.710589 15 C 5.707379 6.851364 3.165284 10.352125 6.720547 16 C 4.743018 6.424460 1.301486 8.885932 6.002175 17 C 6.090695 8.070404 2.308050 7.753285 7.407926 18 C 5.294606 7.395852 1.381209 6.860332 6.601806 19 C 8.289452 10.453539 6.488480 1.157837 9.175820 20 C 5.682158 7.908254 2.466498 5.386131 6.914794 21 C 6.598069 8.843903 3.731614 4.830843 7.795115 22 C 7.319676 9.573972 4.876958 3.508104 8.414766 23 C 7.231930 9.452630 5.082731 2.596118 8.233759 24 C 6.405735 8.581850 4.250847 3.508976 7.402447 25 C 5.575056 7.767162 2.869438 4.832544 6.698386 26 C 3.972936 4.258240 4.435562 11.375903 4.570067 27 C 4.316510 4.308021 5.219143 11.591241 4.643497 28 C 5.381809 4.839926 6.567650 12.920572 5.459660 29 C 6.074513 5.303189 7.225239 13.982819 6.140633 30 C 5.835840 5.258889 6.684634 13.812726 6.084568 31 C 4.852359 4.754639 5.348542 12.571417 5.347472 32 H 2.099454 2.151859 6.391958 9.754017 1.080675 33 H 3.230116 2.150396 6.131989 12.297809 3.149647 34 H 3.202233 4.960399 1.985893 8.184148 4.322197 35 H 5.108402 6.104103 3.321249 10.944202 6.143618 36 H 6.966865 8.969676 3.350733 7.705713 8.273179 37 H 6.967433 9.163741 4.068528 5.637038 8.189702 38 H 8.153291 10.391121 5.836387 3.486782 9.220650 39 H 6.658716 8.728046 4.893579 3.488469 7.533926 40 H 5.153525 7.237547 2.520648 5.648570 6.247139 41 H 4.114007 4.384577 4.988238 10.816161 4.448953 42 H 7.011311 6.010287 8.300431 14.993490 6.949068 43 H 6.632543 5.939052 7.431595 14.704131 6.858792 44 H 3.263231 3.972656 4.035483 10.906201 4.128664 45 H 2.518331 4.195766 2.731535 9.136618 3.753641 46 H 5.580340 6.866379 2.969371 9.614855 6.580060 47 H 6.621922 7.852567 3.465353 10.532032 7.697612 48 H 6.029985 6.830433 4.170217 11.310426 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215635 4.762436 4.811307 3.914166 4.678146 18 C 6.677827 4.354931 4.269541 3.669999 4.344969 19 C 10.407892 8.932821 8.938993 8.923505 9.256194 20 C 7.403229 5.333026 5.288324 4.936962 5.476374 21 C 8.391762 6.365254 6.524827 6.143531 6.766200 22 C 9.277800 7.445273 7.594954 7.343105 7.880549 23 C 9.278769 7.635907 7.630117 7.537703 7.919527 24 C 8.396184 6.804049 6.609795 6.600684 6.860323 25 C 7.412560 5.606936 5.352697 5.237720 5.549607 26 C 3.204914 2.506327 1.524001 2.531156 3.007155 27 C 3.587848 3.567803 2.536758 3.624013 3.676452 28 C 4.217583 4.697860 3.806900 4.769331 4.685514 29 C 4.521857 5.053483 4.347885 5.121484 5.139297 30 C 4.218847 4.367511 3.843107 4.414575 4.681710 31 C 3.563526 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181409 6.616781 7.566028 33 H 1.081521 2.857831 3.534897 4.811594 5.839042 34 H 4.335962 2.641027 1.931134 2.514722 3.078173 35 H 4.880565 2.763629 2.165413 1.093049 2.160093 36 H 8.138727 5.719271 5.869326 4.950118 5.679202 37 H 8.627274 6.511659 6.807052 6.303961 7.043401 38 H 10.116572 8.304754 8.554915 8.274616 8.861841 39 H 8.650904 7.269056 6.959449 7.081228 7.203118 40 H 6.859345 5.126783 4.640960 4.613299 4.772133 41 H 3.896891 3.818954 2.739077 3.875389 3.820023 42 H 5.345473 6.098429 5.430804 6.173394 6.108630 43 H 4.874326 5.044108 4.688132 5.085063 5.398927 44 H 2.738727 1.091277 2.188682 2.812186 4.235755 45 H 3.312567 1.091479 2.178692 2.764586 4.187955 46 H 5.997293 4.197187 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759900 10.323075 6.779287 27 C 4.887446 7.253959 6.587900 10.602165 7.421274 28 C 6.137513 8.538922 7.937886 11.949957 8.802699 29 C 6.574840 8.974086 8.561760 12.972713 9.575969 30 C 5.854059 8.178064 7.946995 12.753235 9.093315 31 C 4.505956 6.812641 6.585396 11.492651 7.752480 32 H 6.796841 8.031594 7.134230 9.002443 7.239994 33 H 5.689142 7.595943 7.198525 11.306338 8.075359 34 H 2.495764 4.251783 3.235778 7.130280 3.835121 35 H 2.120691 4.258424 4.328404 9.804137 5.703483 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817968 2.735479 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926014 7.182857 6.340642 9.870760 6.988761 42 H 7.640074 10.040857 9.639957 13.998117 10.649516 43 H 6.487423 8.717769 8.630201 13.626605 9.850527 44 H 3.344538 5.071119 4.942028 9.817054 6.063126 45 H 2.570084 3.922066 3.504007 8.052616 4.427764 46 H 2.756713 4.791872 4.175183 8.555627 5.069984 47 H 2.695438 4.495015 4.396460 9.427625 5.581920 48 H 3.437629 5.711871 5.399779 10.230786 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088214 9.051441 7.958912 6.743587 27 C 8.741857 9.660658 9.427680 8.221721 7.128745 28 C 10.123732 11.046647 10.796265 9.572107 8.499433 29 C 10.855948 11.877910 11.756399 10.590677 9.437933 30 C 10.305151 11.424353 11.464038 10.394466 9.156290 31 C 8.941874 10.082105 10.177192 9.156396 7.889060 32 H 8.037869 8.492154 8.202432 7.416497 6.900964 33 H 9.087121 10.060657 10.124588 9.229572 8.163910 34 H 5.159278 6.045113 5.876342 4.760278 3.578633 35 H 6.797743 8.069430 8.394877 7.546078 6.169953 36 H 2.925081 4.245386 5.260857 5.279030 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330688 9.134852 8.768150 7.507092 6.515319 42 H 11.935335 12.947751 12.800232 11.615199 10.482602 43 H 11.012033 12.183273 12.308781 11.288463 10.018308 44 H 7.008962 8.169718 8.489838 7.733254 6.498576 45 H 5.362461 6.454202 6.740751 6.028594 4.845915 46 H 6.426893 7.412563 7.281947 6.126544 4.895067 47 H 6.781602 7.935096 8.076600 7.110907 5.798657 48 H 7.826549 8.927470 8.917195 7.806485 6.524536 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254172 7.026243 7.080640 33 H 3.040259 3.527258 3.895285 3.877552 3.430220 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287523 8.327885 9.606345 10.008029 9.165493 37 H 8.326418 9.167695 10.531441 11.147429 10.472947 38 H 10.061833 10.679245 12.065388 12.865168 12.364990 39 H 8.196446 8.277210 9.579725 10.692830 10.636789 40 H 5.934645 6.204076 7.555338 8.545906 8.357368 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987369 4.914035 4.965440 4.031948 45 H 3.457133 4.471221 5.688210 6.113001 5.416577 46 H 3.348275 3.695843 4.802798 5.519165 5.292187 47 H 4.008167 4.731925 5.658276 5.991893 5.437161 48 H 2.668165 3.178420 3.940010 4.283145 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974545 4.164679 0.000000 34 H 4.434888 4.950620 4.913431 0.000000 35 H 2.795592 7.125434 4.725416 3.519428 0.000000 36 H 7.804264 8.852297 8.521389 5.292206 5.201298 37 H 9.091310 8.502458 9.252817 5.688013 6.804480 38 H 11.009246 9.259748 10.901135 7.068914 8.938570 39 H 9.471145 7.452737 9.514711 5.040323 8.089231 40 H 7.146278 6.508860 7.576492 2.788293 5.628601 41 H 3.371775 5.127276 4.112864 3.184806 4.515875 42 H 3.388295 7.785672 4.639514 6.936893 6.027646 43 H 2.134419 7.874705 3.947423 6.557148 4.532979 44 H 2.797413 5.164552 2.698689 3.628768 2.582694 45 H 4.098319 4.601373 3.800510 2.523082 3.094030 46 H 4.289819 7.314889 6.172594 2.630106 3.062831 47 H 4.443120 8.542950 6.760332 3.901383 2.515376 48 H 3.113501 7.776571 5.645934 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869272 10.176445 7.457817 5.543112 42 H 11.070237 12.230525 13.939307 11.678455 9.571283 43 H 9.653204 11.094006 13.090608 11.585133 9.263802 44 H 5.957499 7.007649 8.972106 8.262038 6.071097 45 H 4.828176 5.471311 7.275494 6.600947 4.537714 46 H 5.804944 6.862504 8.439994 6.354689 4.010009 47 H 5.388620 6.970184 8.868770 7.527583 5.132633 48 H 6.710727 8.106134 9.919334 8.072231 5.681520 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065374 1.778310 0.000000 46 H 3.524324 6.482472 6.128967 4.755612 4.375891 47 H 4.897005 6.912710 6.021866 4.917776 4.847730 48 H 3.518098 5.185994 4.624889 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115689557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2068 1015. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000003306 -0.000001474 2 9 -0.000000982 -0.000001371 -0.000000293 3 9 0.000001244 0.000003247 0.000001040 4 8 0.000000476 0.000000912 0.000000308 5 7 -0.000002181 0.000000867 0.000001008 6 7 -0.000002243 0.000001551 0.000001401 7 7 -0.000003194 0.000002366 0.000002014 8 7 0.000000681 -0.000000932 -0.000000611 9 7 0.000001265 0.000001213 0.000000162 10 6 -0.000002801 0.000002364 0.000001916 11 6 -0.000002772 0.000001354 0.000001425 12 6 -0.000001449 -0.000000279 0.000000300 13 6 -0.000000136 0.000000044 0.000000030 14 6 0.000000657 -0.000001111 -0.000000702 15 6 0.000002065 -0.000000909 -0.000001007 16 6 0.000000409 -0.000001665 -0.000000887 17 6 0.000000080 -0.000002952 -0.000001313 18 6 0.000000483 -0.000001716 -0.000000897 19 6 0.000001038 0.000000733 -0.000000080 20 6 0.000000575 -0.000001082 -0.000000613 21 6 0.000000068 -0.000001712 -0.000000810 22 6 0.000000281 -0.000001144 -0.000000572 23 6 0.000000986 0.000000088 -0.000000207 24 6 0.000001435 0.000000770 -0.000000093 25 6 0.000001260 0.000000160 -0.000000322 26 6 0.000000048 0.000000515 0.000000143 27 6 0.000000590 0.000001682 0.000000561 28 6 0.000000696 0.000002110 0.000000738 29 6 0.000000203 0.000001401 0.000000542 30 6 -0.000000377 0.000000218 0.000000243 31 6 -0.000000443 -0.000000245 0.000000069 32 1 -0.000003060 0.000003174 0.000002337 33 1 -0.000002740 0.000000958 0.000001281 34 1 0.000000556 0.000000621 0.000000085 35 1 0.000000170 -0.000001887 -0.000000883 36 1 -0.000000033 -0.000003693 -0.000001599 37 1 -0.000000442 -0.000002640 -0.000001018 38 1 -0.000000132 -0.000001604 -0.000000651 39 1 0.000001949 0.000001699 0.000000145 40 1 0.000001639 0.000000634 -0.000000246 41 1 0.000000999 0.000002266 0.000000686 42 1 0.000000286 0.000001781 0.000000685 43 1 -0.000000769 -0.000000379 0.000000072 44 1 -0.000002010 -0.000000967 0.000000167 45 1 -0.000001655 -0.000000644 0.000000239 46 1 0.000002508 -0.000000173 -0.000000851 47 1 0.000002538 -0.000001727 -0.000001532 48 1 0.000002200 -0.000000593 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000096 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= 4.27D-11 DEPred=-6.34D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.34616438D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58140 0.41860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.965881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944585 6.662035 2 9 0 -2.015805 10.801288 2.890776 3 9 0 2.345735 9.537566 -0.061197 4 8 0 1.107304 8.410624 4.436693 5 7 0 1.135656 11.166831 5.059075 6 7 0 2.180009 10.896469 5.867482 7 7 0 2.709478 12.546078 4.417489 8 7 0 -0.482223 7.355794 6.490057 9 7 0 3.711465 4.228878 12.043212 10 6 0 3.096602 11.747725 5.447584 11 6 0 1.470261 12.146275 4.199442 12 6 0 -0.086471 10.391515 5.136534 13 6 0 -0.045271 9.172131 4.180291 14 6 0 -1.329640 8.305972 4.364292 15 6 0 -1.301539 7.077269 3.445357 16 6 0 -1.462143 7.859049 5.796980 17 6 0 -2.194859 7.254587 8.033990 18 6 0 -0.875717 7.013206 7.768937 19 6 0 2.937661 4.701863 11.323421 20 6 0 0.107756 6.425903 8.697054 21 6 0 -0.142619 6.375341 10.074513 22 6 0 0.779784 5.807979 10.939363 23 6 0 1.975779 5.288821 10.429601 24 6 0 2.242282 5.341806 9.057278 25 6 0 1.310333 5.908247 8.200327 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172715 9.356782 1.962735 28 6 0 1.261827 9.847915 0.669266 29 6 0 0.281017 10.645959 0.102856 30 6 0 -0.835392 10.960058 0.871439 31 6 0 -0.924255 10.467953 2.162706 32 1 0 4.075250 11.798968 5.903084 33 1 0 0.787101 12.529969 3.453950 34 1 0 0.980999 7.981514 5.302111 35 1 0 -2.195646 8.925362 4.117015 36 1 0 -2.751485 7.049382 8.936273 37 1 0 -1.056488 6.797108 10.478917 38 1 0 0.584933 5.771926 12.005123 39 1 0 3.171382 4.938507 8.670654 40 1 0 1.505974 5.946982 7.135028 41 1 0 1.964455 8.741297 2.369785 42 1 0 0.393639 11.009106 -0.911517 43 1 0 -1.635851 11.580356 0.485824 44 1 0 -0.933741 11.037849 4.901433 45 1 0 -0.172726 10.050779 6.169871 46 1 0 -0.412652 6.478406 3.654116 47 1 0 -2.188546 6.461735 3.609462 48 1 0 -1.281105 7.383871 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824994 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454575 3.842765 5.507811 2.825746 0.000000 6 N 5.983043 5.145356 6.084679 3.062235 1.348069 7 N 7.641347 5.263406 5.407595 4.435010 2.188806 8 N 2.555611 5.213264 7.461662 2.802778 4.380552 9 N 9.344183 12.639829 13.287743 9.062438 10.175862 10 C 7.256659 5.793938 5.982915 4.014405 2.081751 11 C 6.585857 3.959072 5.071968 3.760734 1.345452 12 C 4.073055 2.988924 5.801833 2.416363 1.449382 13 C 4.022415 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839911 15 C 3.722921 3.832238 5.625974 2.926279 5.026780 16 C 1.734530 4.172449 7.185791 2.959168 4.270186 17 C 1.717148 6.250104 9.558297 5.018092 5.937011 18 C 2.539683 6.280590 8.835222 4.121771 5.351782 19 C 8.189206 11.526027 12.383212 8.033189 9.180690 20 C 3.984725 7.574059 9.560229 4.805090 6.063652 21 C 4.697106 8.643142 10.905237 6.122883 7.053154 22 C 6.072069 9.875637 11.720680 7.011829 7.963776 23 C 6.755771 10.156471 11.324555 6.812844 8.006207 24 C 6.293485 9.271623 10.038012 5.661768 7.151305 25 C 4.977499 7.949615 9.082775 4.524163 6.127861 26 C 5.240027 2.369646 3.620210 2.355026 2.963593 27 C 6.417393 3.621397 2.346265 2.649522 3.586778 28 C 7.575368 4.072701 1.343409 4.035244 4.585399 29 C 7.800303 3.615524 2.349150 4.945869 5.056265 30 C 6.866683 2.344419 3.607334 4.794238 4.632934 31 C 5.546923 1.353764 4.062536 3.678430 3.622239 32 H 8.060462 6.868065 6.608919 4.737075 3.123005 33 H 6.736600 3.340926 4.872379 4.247037 2.134494 34 H 4.172158 4.769328 5.748815 0.974185 3.198317 35 H 2.833387 2.248355 6.201322 3.358069 4.124225 36 H 2.453231 7.153045 10.636126 6.081895 6.862646 37 H 4.418210 8.633287 11.409612 6.617696 7.298950 38 H 6.771837 10.729848 12.762310 8.032231 8.812257 39 H 7.120624 9.730678 9.903448 5.851704 7.481959 40 H 4.918030 7.347169 8.085985 3.675525 5.629702 41 H 6.583254 4.511924 2.586328 2.261893 3.715158 42 H 8.832773 4.506222 2.588272 5.988721 6.018591 43 H 7.288764 2.556385 4.508353 5.760336 5.363476 44 H 4.097123 2.295554 6.134616 3.359190 2.079397 45 H 3.530528 3.835710 6.740344 2.707857 2.047267 46 H 4.207397 4.673338 5.547135 2.579953 5.133468 47 H 3.480951 4.402053 6.595012 3.917283 5.940507 48 H 4.618734 3.530180 4.882205 3.304298 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473417 6.435956 0.000000 9 N 9.216387 11.328347 7.629034 0.000000 10 C 1.319505 1.359532 5.760537 10.020650 0.000000 11 C 2.201843 1.320244 5.657545 11.368065 2.088465 12 C 2.434378 3.602291 3.347274 10.005230 3.473905 13 C 3.282046 4.362158 2.970694 10.018700 4.255712 14 C 4.613881 5.856262 2.477868 10.049938 5.710587 15 C 5.707378 6.851362 3.165289 10.352133 6.720544 16 C 4.743013 6.424458 1.301486 8.885932 6.002169 17 C 6.090692 8.070407 2.308050 7.753286 7.407924 18 C 5.294594 7.395843 1.381209 6.860332 6.601792 19 C 8.289418 10.453500 6.488479 1.157837 9.175777 20 C 5.682137 7.908235 2.466498 5.386131 6.914770 21 C 6.598054 8.843888 3.731614 4.830843 7.795097 22 C 7.319655 9.573950 4.876958 3.508104 8.414741 23 C 7.231899 9.452596 5.082731 2.596118 8.233722 24 C 6.405698 8.581809 4.250847 3.508976 7.402402 25 C 5.575022 7.767127 2.869438 4.832544 6.698347 26 C 3.972940 4.258243 4.435559 11.375896 4.570071 27 C 4.316518 4.308024 5.219140 11.591233 4.643503 28 C 5.381819 4.839934 6.567647 12.920564 5.459671 29 C 6.074523 5.303200 7.225237 13.982811 6.140645 30 C 5.835848 5.258900 6.684632 13.812719 6.084578 31 C 4.852365 4.754647 5.348541 12.571410 5.347479 32 H 2.099454 2.151859 6.391939 9.753962 1.080675 33 H 3.230116 2.150396 6.131983 12.297783 3.149647 34 H 3.202223 4.960387 1.985890 8.184141 4.322185 35 H 5.108401 6.104106 3.321248 10.944201 6.143617 36 H 6.966864 8.969682 3.350733 7.705715 8.273180 37 H 6.967425 9.163736 4.068528 5.637038 8.189694 38 H 8.153273 10.391103 5.836387 3.486782 9.220628 39 H 6.658672 8.727995 4.893579 3.488468 7.533872 40 H 5.153487 7.237507 2.520648 5.648570 6.247094 41 H 4.114014 4.384576 4.988235 10.816153 4.448956 42 H 7.011322 6.010300 8.300429 14.993481 6.949081 43 H 6.632551 5.939065 7.431594 14.704123 6.858803 44 H 3.263231 3.972657 4.035483 10.906193 4.128665 45 H 2.518331 4.195766 2.731529 9.136608 3.753642 46 H 5.580337 6.866372 2.969378 9.614866 6.580054 47 H 6.621918 7.852565 3.465358 10.532043 7.697609 48 H 6.029987 6.830434 4.170221 11.310434 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956696 2.519007 1.506616 2.483365 17 C 7.215641 4.762443 4.811310 3.914166 4.678143 18 C 6.677822 4.354931 4.269540 3.670000 4.344971 19 C 10.407863 8.932810 8.938987 8.923505 9.256201 20 C 7.403215 5.333021 5.288321 4.936963 5.476378 21 C 8.391753 6.365253 6.524827 6.143531 6.766204 22 C 9.277785 7.445269 7.594951 7.343106 7.880554 23 C 9.278744 7.635897 7.630112 7.537703 7.919534 24 C 8.396153 6.804035 6.609787 6.600684 6.860332 25 C 7.412534 5.606923 5.352690 5.237720 5.549615 26 C 3.204917 2.506327 1.524001 2.531156 3.007154 27 C 3.587850 3.567804 2.536758 3.624012 3.676450 28 C 4.217588 4.697861 3.806900 4.769330 4.685510 29 C 4.521865 5.053484 4.347885 5.121483 5.139294 30 C 4.218857 4.367511 3.843107 4.414575 4.681708 31 C 3.563533 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181407 6.616777 7.566024 33 H 1.081521 2.857832 3.534896 4.811597 5.839044 34 H 4.335953 2.641026 1.931134 2.514723 3.078177 35 H 4.880569 2.763628 2.165413 1.093049 2.160093 36 H 8.138736 5.719281 5.869329 4.950119 5.679198 37 H 8.627274 6.511663 6.807054 6.303961 7.043402 38 H 10.116560 8.304752 8.554914 8.274617 8.861845 39 H 8.650866 7.269039 6.959439 7.081228 7.203129 40 H 6.859314 5.126767 4.640950 4.613298 4.772143 41 H 3.896889 3.818955 2.739077 3.875387 3.820020 42 H 5.345482 6.098430 5.430804 6.173393 6.108627 43 H 4.874336 5.044107 4.688132 5.085063 5.398925 44 H 2.738728 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764583 4.187954 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759899 10.323068 6.779284 27 C 4.887445 7.253959 6.587898 10.602158 7.421270 28 C 6.137512 8.538922 7.937884 11.949950 8.802695 29 C 6.574840 8.974087 8.561759 12.972706 9.575967 30 C 5.854060 8.178068 7.946995 12.753229 9.093313 31 C 4.505957 6.812645 6.585397 11.492645 7.752478 32 H 6.796833 8.031589 7.134213 9.002392 7.239966 33 H 5.689146 7.595953 7.198524 11.306314 8.075350 34 H 2.495764 4.251783 3.235776 7.130274 3.835117 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817968 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926012 7.182855 6.340640 9.870752 6.988757 42 H 7.640073 10.040858 9.639957 13.998110 10.649513 43 H 6.487424 8.717773 8.630202 13.626598 9.850526 44 H 3.344545 5.071134 4.942033 9.817046 6.063127 45 H 2.570083 3.922072 3.504006 8.052607 4.427760 46 H 2.756713 4.791869 4.175187 8.555638 5.069991 47 H 2.695437 4.495008 4.396461 9.427635 5.581924 48 H 3.437629 5.711868 5.399781 10.230794 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039263 9.088212 9.051435 7.958905 6.743580 27 C 8.741856 9.660655 9.427674 8.221712 7.128737 28 C 10.123730 11.046644 10.796259 9.572098 8.499425 29 C 10.855947 11.877908 11.756393 10.590669 9.437926 30 C 10.305150 11.424351 11.464033 10.394459 9.156283 31 C 8.941874 10.082103 10.177187 9.156389 7.889054 32 H 8.037846 8.492122 8.202386 7.416444 6.900919 33 H 9.087116 10.060647 10.124568 9.229546 8.163889 34 H 5.159276 6.045110 5.876336 4.760270 3.578625 35 H 6.797743 8.069429 8.394876 7.546077 6.169952 36 H 2.925082 4.245387 5.260858 5.279031 4.282776 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330686 9.134849 8.768144 7.507082 6.515310 42 H 11.935334 12.947748 12.800226 11.615190 10.482595 43 H 11.012033 12.183271 12.308776 11.288456 10.018302 44 H 7.008966 8.169719 8.489833 7.733245 6.498568 45 H 5.362460 6.454199 6.740743 6.028583 4.845905 46 H 6.426899 7.412570 7.281957 6.126556 4.895078 47 H 6.781605 7.935101 8.076609 7.110919 5.798668 48 H 7.826552 8.927475 8.917203 7.806494 6.524545 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469491 6.254184 7.026256 7.080651 33 H 3.040261 3.527257 3.895286 3.877557 3.430228 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064977 36 H 7.287526 8.327886 9.606346 10.008031 9.165497 37 H 8.326420 9.167696 10.531442 11.147431 10.472949 38 H 10.061832 10.679244 12.065386 12.865167 12.364989 39 H 8.196435 8.277198 9.579714 10.692819 10.636779 40 H 5.934636 6.204065 7.555328 8.545897 8.357360 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457133 4.471224 5.688212 6.113002 5.416576 46 H 3.348271 3.695837 4.802791 5.519159 5.292183 47 H 4.008167 4.731923 5.658273 5.991891 5.437160 48 H 2.668165 3.178418 3.940008 4.283142 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950607 4.913425 0.000000 35 H 2.795594 7.125433 4.725423 3.519428 0.000000 36 H 7.804268 8.852294 8.521402 5.292206 5.201299 37 H 9.091312 8.502446 9.252820 5.688013 6.804480 38 H 11.009246 9.259721 10.901128 7.068912 8.938570 39 H 9.471136 7.452674 9.514678 5.040313 8.089230 40 H 7.146270 6.508810 7.576466 2.788280 5.628600 41 H 3.371775 5.127281 4.112860 3.184806 4.515875 42 H 3.388295 7.785687 4.639520 6.936893 6.027647 43 H 2.134419 7.874717 3.947434 6.557148 4.532980 44 H 2.797409 5.164552 2.698690 3.628768 2.582695 45 H 4.098317 4.601373 3.800510 2.523083 3.094025 46 H 4.289816 7.314882 6.172592 2.630111 3.062831 47 H 4.443121 8.542945 6.760335 3.901385 2.515377 48 H 3.113499 7.776572 5.645936 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479668 0.000000 41 H 8.259626 8.869272 10.176443 7.457804 5.543099 42 H 11.070239 12.230527 13.939306 11.678444 9.571274 43 H 9.653209 11.094009 13.090607 11.585124 9.263794 44 H 5.957516 7.007659 8.972108 8.262024 6.071086 45 H 4.828185 5.471316 7.275493 6.600932 4.537699 46 H 5.804940 6.862507 8.440000 6.354703 4.010023 47 H 5.388612 6.970182 8.868773 7.527597 5.132647 48 H 6.710723 8.106135 9.919338 8.072242 5.681530 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524318 6.482465 6.128962 4.755612 4.375892 47 H 4.897001 6.912708 6.021866 4.917779 4.847728 48 H 3.518098 5.185990 4.624885 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118756564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000010 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2818 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000115 -0.000003140 -0.000001402 2 9 -0.000001022 -0.000001411 -0.000000315 3 9 0.000001266 0.000003290 0.000001050 4 8 0.000000509 0.000000962 0.000000228 5 7 -0.000002258 0.000000854 0.000001088 6 7 -0.000002221 0.000001415 0.000001283 7 7 -0.000003146 0.000002450 0.000002116 8 7 0.000000663 -0.000001074 -0.000000639 9 7 0.000001196 0.000001191 0.000000128 10 6 -0.000002907 0.000002518 0.000001879 11 6 -0.000002588 0.000001240 0.000001356 12 6 -0.000001540 -0.000000317 0.000000399 13 6 -0.000000034 0.000000068 0.000000032 14 6 0.000000621 -0.000001250 -0.000000693 15 6 0.000002073 -0.000000883 -0.000001027 16 6 0.000000340 -0.000001707 -0.000000854 17 6 0.000000090 -0.000002926 -0.000001352 18 6 0.000000425 -0.000001673 -0.000000878 19 6 0.000001210 0.000000678 0.000000044 20 6 0.000000627 -0.000001071 -0.000000630 21 6 0.000000114 -0.000001620 -0.000000786 22 6 0.000000268 -0.000001084 -0.000000562 23 6 0.000000864 0.000000123 -0.000000247 24 6 0.000001412 0.000000690 -0.000000157 25 6 0.000001232 0.000000097 -0.000000357 26 6 0.000000053 0.000000511 0.000000215 27 6 0.000000654 0.000001687 0.000000522 28 6 0.000000660 0.000002105 0.000000744 29 6 0.000000194 0.000001409 0.000000541 30 6 -0.000000359 0.000000190 0.000000184 31 6 -0.000000457 -0.000000194 0.000000059 32 1 -0.000003083 0.000003194 0.000002339 33 1 -0.000002789 0.000000940 0.000001243 34 1 0.000000528 0.000000619 0.000000120 35 1 0.000000160 -0.000001873 -0.000000886 36 1 -0.000000029 -0.000003671 -0.000001587 37 1 -0.000000419 -0.000002567 -0.000001010 38 1 -0.000000094 -0.000001547 -0.000000638 39 1 0.000001919 0.000001616 0.000000133 40 1 0.000001613 0.000000579 -0.000000240 41 1 0.000001011 0.000002290 0.000000699 42 1 0.000000274 0.000001774 0.000000702 43 1 -0.000000774 -0.000000402 0.000000059 44 1 -0.000001997 -0.000000975 0.000000189 45 1 -0.000001612 -0.000000605 0.000000235 46 1 0.000002503 -0.000000170 -0.000000845 47 1 0.000002535 -0.000001728 -0.000001541 48 1 0.000002200 -0.000000605 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003671 RMS 0.000001380 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 0.000000048 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= -1.36D-11 DEPred=-1.97D-11 R= 6.94D-01 Trust test= 6.94D-01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.18650951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495695D-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 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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2.09171 A59 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.353874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.944644 6.662057 2 9 0 -2.015812 10.801265 2.890760 3 9 0 2.345756 9.537576 -0.061185 4 8 0 1.107316 8.410645 4.436707 5 7 0 1.135634 11.166861 5.059066 6 7 0 2.179994 10.896518 5.867470 7 7 0 2.709434 12.546129 4.417469 8 7 0 -0.482217 7.355786 6.490059 9 7 0 3.711436 4.228790 12.043195 10 6 0 3.096573 11.747784 5.447564 11 6 0 1.470222 12.146306 4.199427 12 6 0 -0.086482 10.391528 5.136531 13 6 0 -0.045265 9.172139 4.180295 14 6 0 -1.329626 8.305967 4.364295 15 6 0 -1.301505 7.077256 3.445372 16 6 0 -1.462132 7.859057 5.796987 17 6 0 -2.194841 7.254639 8.034011 18 6 0 -0.875708 7.013221 7.768946 19 6 0 2.937639 4.701794 11.323409 20 6 0 0.107758 6.425898 8.697059 21 6 0 -0.142599 6.375365 10.074522 22 6 0 0.779796 5.807982 10.939366 23 6 0 1.975765 5.288775 10.429594 24 6 0 2.242251 5.341731 9.057267 25 6 0 1.310310 5.908193 8.200321 26 6 0 0.058551 9.665423 2.742076 27 6 0 1.172729 9.356790 1.962743 28 6 0 1.261841 9.847916 0.669271 29 6 0 0.281024 10.645945 0.102852 30 6 0 -0.835392 10.960035 0.871428 31 6 0 -0.924255 10.467938 2.162698 32 1 0 4.075222 11.799043 5.903061 33 1 0 0.787054 12.529988 3.453936 34 1 0 0.981008 7.981528 5.302121 35 1 0 -2.195638 8.925345 4.117007 36 1 0 -2.751463 7.049455 8.936301 37 1 0 -1.056447 6.797170 10.478933 38 1 0 0.584958 5.771950 12.005130 39 1 0 3.171332 4.938394 8.670636 40 1 0 1.505936 5.946907 7.135019 41 1 0 1.964474 8.741318 2.369801 42 1 0 0.393647 11.009087 -0.911523 43 1 0 -1.635857 11.580321 0.485806 44 1 0 -0.933762 11.037847 4.901429 45 1 0 -0.172729 10.050796 6.169871 46 1 0 -0.412614 6.478403 3.654146 47 1 0 -2.188508 6.461715 3.609476 48 1 0 -1.281063 7.383848 2.397180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824969 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662368 4.225984 4.799451 0.000000 5 N 5.454533 3.842762 5.507806 2.825749 0.000000 6 N 5.983010 5.145353 6.084664 3.062235 1.348069 7 N 7.641305 5.263396 5.407587 4.435017 2.188806 8 N 2.555611 5.213271 7.461664 2.802784 4.380579 9 N 9.344182 12.639852 13.287750 9.062451 10.175935 10 C 7.256623 5.793930 5.982897 4.014408 2.081751 11 C 6.585812 3.959063 5.071966 3.760740 1.345452 12 C 4.073013 2.988927 5.801833 2.416362 1.449382 13 C 4.022398 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722948 3.832241 5.625978 2.926276 5.026780 16 C 1.734530 4.172445 7.185792 2.959168 4.270185 17 C 1.717148 6.250091 9.558295 5.018086 5.936989 18 C 2.539682 6.280590 8.835222 4.121771 5.351791 19 C 8.189204 11.526048 12.383218 8.033201 9.180758 20 C 3.984725 7.574067 9.560230 4.805095 6.063683 21 C 4.697107 8.643144 10.905229 6.122876 7.053163 22 C 6.072069 9.875645 11.720675 7.011826 7.963802 23 C 6.755770 10.156488 11.324559 6.812854 8.006266 24 C 6.293483 9.271645 10.038027 5.661791 7.151388 25 C 4.977497 7.949634 9.082789 4.524187 6.127935 26 C 5.240014 2.369647 3.620210 2.355026 2.963589 27 C 6.417386 3.621397 2.346265 2.649522 3.586774 28 C 7.575362 4.072701 1.343409 4.035245 4.585394 29 C 7.800293 3.615523 2.349150 4.945869 5.056260 30 C 6.866668 2.344419 3.607334 4.794238 4.632928 31 C 5.546905 1.353765 4.062536 3.678431 3.622234 32 H 8.060430 6.868057 6.608897 4.737077 3.123005 33 H 6.736551 3.340914 4.872386 4.247045 2.134494 34 H 4.172149 4.769329 5.748814 0.974185 3.198332 35 H 2.833384 2.248353 6.201319 3.358069 4.124226 36 H 2.453232 7.153029 10.636124 6.081888 6.862617 37 H 4.418211 8.633280 11.409596 6.617678 7.298930 38 H 6.771838 10.729853 12.762300 8.032222 8.812271 39 H 7.120622 9.730708 9.903471 5.851738 7.482066 40 H 4.918027 7.347192 8.086009 3.675567 5.629798 41 H 6.583251 4.511924 2.586329 2.261894 3.715155 42 H 8.832764 4.506222 2.588271 5.988722 6.018585 43 H 7.288746 2.556385 4.508353 5.760336 5.363470 44 H 4.097067 2.295559 6.134622 3.359190 2.079397 45 H 3.530485 3.835716 6.740342 2.707853 2.047267 46 H 4.207422 4.673343 5.547146 2.579951 5.133469 47 H 3.480996 4.402053 6.595014 3.917282 5.940508 48 H 4.618759 3.530187 4.882204 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473451 6.435986 0.000000 9 N 9.216480 11.328452 7.629033 0.000000 10 C 1.319505 1.359532 5.760571 10.020763 0.000000 11 C 2.201843 1.320244 5.657570 11.368149 2.088464 12 C 2.434378 3.602291 3.347293 10.005275 3.473904 13 C 3.282045 4.362158 2.970703 10.018717 4.255710 14 C 4.613883 5.856262 2.477866 10.049935 5.710588 15 C 5.707377 6.851362 3.165269 10.352096 6.720543 16 C 4.743018 6.424459 1.301486 8.885931 6.002174 17 C 6.090678 8.070387 2.308051 7.753285 7.407909 18 C 5.294612 7.395857 1.381209 6.860331 6.601811 19 C 8.289506 10.453596 6.488479 1.157837 9.175881 20 C 5.682181 7.908276 2.466498 5.386131 6.914818 21 C 6.598071 8.843905 3.731613 4.830843 7.795118 22 C 7.319692 9.573989 4.876957 3.508105 8.414784 23 C 7.231976 9.452677 5.082730 2.596118 8.233810 24 C 6.405805 8.581918 4.250847 3.508976 7.402522 25 C 5.575117 7.767220 2.869438 4.832544 6.698450 26 C 3.972933 4.258237 4.435564 11.375912 4.570062 27 C 4.316507 4.308018 5.219143 11.591244 4.643491 28 C 5.381806 4.839924 6.567650 12.920574 5.459654 29 C 6.074511 5.303187 7.225240 13.982825 6.140628 30 C 5.835839 5.258887 6.684636 13.812736 6.084564 31 C 4.852358 4.754636 5.348546 12.571429 5.347468 32 H 2.099454 2.151859 6.391975 9.754093 1.080675 33 H 3.230116 2.150396 6.132003 12.297857 3.149647 34 H 3.202241 4.960407 1.985895 8.184153 4.322204 35 H 5.108404 6.104103 3.321250 10.944204 6.143618 36 H 6.966842 8.969652 3.350734 7.705712 8.273156 37 H 6.967410 9.163718 4.068526 5.637039 8.189678 38 H 8.153295 10.391125 5.836386 3.486783 9.220655 39 H 6.658809 8.728138 4.893579 3.488468 7.534027 40 H 5.153609 7.237625 2.520648 5.648570 6.247224 41 H 4.114003 4.384575 4.988238 10.816161 4.448945 42 H 7.011309 6.010285 8.300431 14.993494 6.949063 43 H 6.632542 5.939050 7.431598 14.704143 6.858789 44 H 3.263232 3.972657 4.035494 10.906235 4.128665 45 H 2.518332 4.195767 2.731553 9.136654 3.753643 46 H 5.580336 6.866377 2.969351 9.614816 6.580054 47 H 6.621920 7.852565 3.465336 10.531995 7.697609 48 H 6.029981 6.830430 4.170204 11.310395 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956691 2.519005 1.506616 2.483366 17 C 7.215617 4.762419 4.811300 3.914167 4.678153 18 C 6.677830 4.354933 4.269541 3.669998 4.344962 19 C 10.407939 8.932851 8.939003 8.923501 9.256166 20 C 7.403247 5.333039 5.288328 4.936960 5.476358 21 C 8.391763 6.365254 6.524824 6.143528 6.766190 22 C 9.277814 7.445282 7.594954 7.343102 7.880534 23 C 9.278809 7.635933 7.630126 7.537699 7.919502 24 C 8.396241 6.804088 6.609811 6.600680 6.860292 25 C 7.412610 5.606972 5.352713 5.237717 5.549579 26 C 3.204912 2.506327 1.524002 2.531157 3.007156 27 C 3.587848 3.567804 2.536758 3.624013 3.676452 28 C 4.217584 4.697861 3.806900 4.769331 4.685513 29 C 4.521858 5.053485 4.347885 5.121483 5.139297 30 C 4.218847 4.367513 3.843107 4.414574 4.681712 31 C 3.563525 3.090532 2.553902 3.112149 3.644763 32 H 3.131930 4.459646 5.181405 6.616779 7.566023 33 H 1.081521 2.857832 3.534898 4.811594 5.839044 34 H 4.335970 2.641032 1.931135 2.514719 3.078163 35 H 4.880565 2.763632 2.165413 1.093049 2.160093 36 H 8.138704 5.719251 5.869318 4.950119 5.679212 37 H 8.627254 6.511643 6.807041 6.303958 7.043399 38 H 10.116576 8.304756 8.554911 8.274614 8.861829 39 H 8.650981 7.269107 6.959472 7.081225 7.203081 40 H 6.859412 5.126832 4.640985 4.613295 4.772097 41 H 3.896891 3.818954 2.739077 3.875388 3.820022 42 H 5.345474 6.098431 5.430804 6.173393 6.108631 43 H 4.874325 5.044110 4.688132 5.085062 5.398928 44 H 2.738727 1.091277 2.188682 2.812186 4.235755 45 H 3.312567 1.091479 2.178692 2.764587 4.187955 46 H 5.997293 4.197186 2.769113 2.164535 1.091942 47 H 6.785936 4.711034 3.502245 2.169954 1.092060 48 H 5.787804 4.239954 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400321 26 C 3.861077 6.236524 5.759899 10.323082 6.779289 27 C 4.887446 7.253955 6.587898 10.602168 7.421274 28 C 6.137512 8.538918 7.937884 11.949959 8.802698 29 C 6.574839 8.974082 8.561758 12.972718 9.575970 30 C 5.854058 8.178059 7.946994 12.753244 9.093318 31 C 4.505954 6.812635 6.585396 11.492661 7.752484 32 H 6.796840 8.031578 7.134236 9.002511 7.240019 33 H 5.689140 7.595926 7.198528 11.306381 8.075376 34 H 2.495762 4.251777 3.235775 7.130286 3.835122 35 H 2.120691 4.258425 4.328406 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817967 2.735482 2.724587 4.588733 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185234 5.879293 4.636430 2.673536 3.405709 40 H 3.775723 4.026674 2.685352 4.598118 2.150419 41 H 4.926014 7.182853 6.340640 9.870759 6.988759 42 H 7.640072 10.040853 9.639956 13.998121 10.649516 43 H 6.487421 8.717763 8.630201 13.626615 9.850531 44 H 3.344534 5.071100 4.942028 9.817084 6.063139 45 H 2.570082 3.922046 3.504010 8.052650 4.427781 46 H 2.756712 4.791877 4.175172 8.555590 5.069962 47 H 2.695439 4.495029 4.396453 9.427591 5.581902 48 H 3.437629 5.711878 5.399773 10.230758 6.521884 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039260 9.088213 9.051447 7.958925 6.743599 27 C 8.741850 9.660652 9.427682 8.221730 7.128754 28 C 10.123725 11.046642 10.796266 9.572114 8.499440 29 C 10.855943 11.877908 11.756403 10.590686 9.437941 30 C 10.305149 11.424354 11.464045 10.394478 9.156300 31 C 8.941873 10.082107 10.177201 9.156409 7.889072 32 H 8.037872 8.492174 8.202488 7.416581 6.901033 33 H 9.087122 10.060670 10.124624 9.229623 8.163954 34 H 5.159270 6.045108 5.876346 4.760292 3.578649 35 H 6.797746 8.069433 8.394880 7.546079 6.169954 36 H 2.925083 4.245387 5.260855 5.279027 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134844 8.768149 7.507099 6.515327 42 H 11.935330 12.947748 12.800235 11.615206 10.482609 43 H 11.012033 12.183276 12.308790 11.288475 10.018318 44 H 7.008963 8.169728 8.489864 7.733291 6.498608 45 H 5.362462 6.454213 6.740780 6.028638 4.845957 46 H 6.426877 7.412539 7.281914 6.126503 4.895030 47 H 6.781594 7.935080 8.076569 7.110866 5.798619 48 H 7.826539 8.927454 8.917171 7.806455 6.524509 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254164 7.026236 7.080635 33 H 3.040261 3.527263 3.895290 3.877556 3.430222 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287517 8.327881 9.606341 10.008024 9.165487 37 H 8.326407 9.167681 10.531428 11.147419 10.472939 38 H 10.061829 10.679236 12.065379 12.865163 12.364988 39 H 8.196464 8.277226 9.579739 10.692845 10.636806 40 H 5.934664 6.204093 7.555353 8.545919 8.357383 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744273 3.987372 4.914038 4.965444 4.031952 45 H 3.457134 4.471222 5.688211 6.113003 5.416579 46 H 3.348278 3.695845 4.802801 5.519169 5.292191 47 H 4.008168 4.731924 5.658274 5.991893 5.437160 48 H 2.668166 3.178417 3.940008 4.283145 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384115 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950627 4.913439 0.000000 35 H 2.795591 7.125434 4.725416 3.519427 0.000000 36 H 7.804257 8.852274 8.521366 5.292199 5.201299 37 H 9.091302 8.502433 9.252798 5.687997 6.804483 38 H 11.009246 9.259754 10.901139 7.068905 8.938574 39 H 9.471164 7.452851 9.514780 5.040345 8.089232 40 H 7.146295 6.508951 7.576551 2.788324 5.628600 41 H 3.371775 5.127267 4.112868 3.184805 4.515874 42 H 3.388295 7.785665 4.639519 6.936892 6.027643 43 H 2.134418 7.874701 3.947424 6.557148 4.532977 44 H 2.797416 5.164553 2.698690 3.628772 2.582695 45 H 4.098321 4.601374 3.800510 2.523087 3.094034 46 H 4.289823 7.314882 6.172597 2.630093 3.062831 47 H 4.443121 8.542946 6.760333 3.901373 2.515375 48 H 3.113504 7.776563 5.645936 3.729996 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709717 2.464664 0.000000 39 H 6.293382 4.959749 4.301511 0.000000 40 H 4.752439 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869255 10.176432 7.457831 5.543130 42 H 11.070232 12.230515 13.939301 11.678468 9.571295 43 H 9.653197 11.094000 13.090609 11.585150 9.263815 44 H 5.957475 7.007635 8.972110 8.262085 6.071139 45 H 4.828152 5.471294 7.275498 6.601002 4.537768 46 H 5.804953 6.862496 8.439974 6.354642 4.009963 47 H 5.388639 6.970189 8.868760 7.527532 5.132582 48 H 6.710738 8.106132 9.919322 8.072194 5.681486 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481401 5.962655 4.503881 0.000000 45 H 4.552241 7.168350 6.065376 1.778310 0.000000 46 H 3.524325 6.482475 6.128970 4.755611 4.375889 47 H 4.897003 6.912709 6.021866 4.917776 4.847731 48 H 3.518094 5.185994 4.624892 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112989267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000032 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2217 1141. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000237 -0.000003393 -0.000001544 2 9 -0.000000932 -0.000001376 -0.000000259 3 9 0.000001252 0.000003235 0.000001024 4 8 0.000000483 0.000000939 0.000000209 5 7 -0.000001725 0.000000711 0.000001150 6 7 -0.000002444 0.000001452 0.000000880 7 7 -0.000002759 0.000002131 0.000001509 8 7 0.000000450 -0.000000880 -0.000000321 9 7 0.000001313 0.000001249 0.000000209 10 6 -0.000003052 0.000002601 0.000002569 11 6 -0.000003214 0.000001473 0.000001767 12 6 -0.000001546 -0.000000163 0.000000338 13 6 -0.000000054 0.000000060 -0.000000105 14 6 0.000000562 -0.000001122 -0.000000794 15 6 0.000002110 -0.000000896 -0.000001021 16 6 0.000000807 -0.000001684 -0.000000842 17 6 0.000000289 -0.000002979 -0.000001375 18 6 0.000000580 -0.000001757 -0.000000995 19 6 0.000000865 0.000000793 -0.000000234 20 6 0.000000589 -0.000001095 -0.000000744 21 6 0.000000099 -0.000001791 -0.000000844 22 6 0.000000459 -0.000001205 -0.000000607 23 6 0.000001029 0.000000086 -0.000000246 24 6 0.000001458 0.000000718 0.000000194 25 6 0.000001115 0.000000267 -0.000000262 26 6 -0.000000047 0.000000455 0.000000248 27 6 0.000000603 0.000001697 0.000000520 28 6 0.000000680 0.000002122 0.000000820 29 6 0.000000234 0.000001379 0.000000527 30 6 -0.000000364 0.000000249 0.000000200 31 6 -0.000000468 -0.000000223 0.000000169 32 1 -0.000002996 0.000003194 0.000002297 33 1 -0.000002767 0.000000947 0.000001220 34 1 0.000000555 0.000000577 0.000000168 35 1 0.000000139 -0.000001797 -0.000000875 36 1 -0.000000079 -0.000003639 -0.000001618 37 1 -0.000000451 -0.000002649 -0.000001010 38 1 -0.000000127 -0.000001579 -0.000000680 39 1 0.000001903 0.000001723 0.000000140 40 1 0.000001645 0.000000610 -0.000000220 41 1 0.000001002 0.000002250 0.000000657 42 1 0.000000267 0.000001788 0.000000692 43 1 -0.000000744 -0.000000372 0.000000058 44 1 -0.000002040 -0.000000944 0.000000130 45 1 -0.000001611 -0.000000661 0.000000174 46 1 0.000002497 -0.000000178 -0.000000841 47 1 0.000002498 -0.000001747 -0.000001525 48 1 0.000002173 -0.000000573 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000730 RMS 0.000000139 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.91D-11 DEPred=-2.35D-11 R=-8.11D-01 Trust test=-8.11D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.90679241D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26394 0.73606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 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0.00000 -0.03164 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13208 -0.00000 -0.00000 0.00000 -0.00000 -3.13208 D82 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 D83 0.00820 -0.00000 -0.00000 -0.00000 -0.00000 0.00820 D84 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 -0.00000 0.00000 -0.00000 0.00696 D86 3.13921 0.00000 -0.00000 0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 -0.00000 -0.00000 -0.00000 -3.11613 D88 0.01611 -0.00000 -0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 -0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 -0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 -0.00000 0.00000 3.14039 D97 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 -0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 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=-8.636298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944604 6.662042 2 9 0 -2.015806 10.801281 2.890773 3 9 0 2.345740 9.537570 -0.061194 4 8 0 1.107308 8.410628 4.436696 5 7 0 1.135652 11.166839 5.059069 6 7 0 2.180009 10.896484 5.867472 7 7 0 2.709463 12.546096 4.417478 8 7 0 -0.482221 7.355792 6.490059 9 7 0 3.711454 4.228850 12.043210 10 6 0 3.096595 11.747746 5.447571 11 6 0 1.470248 12.146285 4.199434 12 6 0 -0.086472 10.391518 5.136533 13 6 0 -0.045268 9.172132 4.180292 14 6 0 -1.329635 8.305971 4.364294 15 6 0 -1.301530 7.077265 3.445362 16 6 0 -1.462139 7.859051 5.796983 17 6 0 -2.194854 7.254603 8.033997 18 6 0 -0.875714 7.013210 7.768940 19 6 0 2.937653 4.701841 11.323420 20 6 0 0.107756 6.425901 8.697057 21 6 0 -0.142616 6.375343 10.074516 22 6 0 0.779784 5.807974 10.939365 23 6 0 1.975773 5.288806 10.429601 24 6 0 2.242274 5.341787 9.057277 25 6 0 1.310328 5.908235 8.200328 26 6 0 0.058547 9.665423 2.742075 27 6 0 1.172720 9.356784 1.962737 28 6 0 1.261831 9.847916 0.669267 29 6 0 0.281019 10.645956 0.102856 30 6 0 -0.835392 10.960052 0.871437 31 6 0 -0.924255 10.467948 2.162705 32 1 0 4.075244 11.798995 5.903068 33 1 0 0.787083 12.529975 3.453944 34 1 0 0.981003 7.981517 5.302113 35 1 0 -2.195642 8.925358 4.117014 36 1 0 -2.751479 7.049404 8.936282 37 1 0 -1.056481 6.797117 10.478922 38 1 0 0.584934 5.771923 12.005125 39 1 0 3.171371 4.938481 8.670652 40 1 0 1.505967 5.946967 7.135028 41 1 0 1.964461 8.741303 2.369789 42 1 0 0.393641 11.009102 -0.911518 43 1 0 -1.635853 11.580347 0.485821 44 1 0 -0.933745 11.037847 4.901434 45 1 0 -0.172721 10.050783 6.169871 46 1 0 -0.412643 6.478404 3.654126 47 1 0 -2.188537 6.461730 3.609467 48 1 0 -1.281093 7.383864 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824985 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454564 3.842763 5.507806 2.825748 0.000000 6 N 5.983037 5.145354 6.084669 3.062236 1.348069 7 N 7.641336 5.263400 5.407589 4.435016 2.188806 8 N 2.555611 5.213265 7.461664 2.802781 4.380562 9 N 9.344183 12.639836 13.287750 9.062444 10.175887 10 C 7.256652 5.793933 5.982905 4.014410 2.081751 11 C 6.585843 3.959066 5.071965 3.760738 1.345452 12 C 4.073043 2.988925 5.801832 2.416362 1.449382 13 C 4.022410 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978030 5.883041 2.440264 3.839912 15 C 3.722928 3.832238 5.625977 2.926278 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270187 17 C 1.717148 6.250099 9.558298 5.018091 5.937007 18 C 2.539683 6.280590 8.835223 4.121772 5.351788 19 C 8.189205 11.526033 12.383217 8.033195 9.180714 20 C 3.984725 7.574061 9.560231 4.805093 6.063664 21 C 4.697106 8.643143 10.905238 6.122884 7.053164 22 C 6.072068 9.875640 11.720683 7.011831 7.963790 23 C 6.755771 10.156476 11.324559 6.812849 8.006228 24 C 6.293485 9.271628 10.038019 5.661775 7.151330 25 C 4.977499 7.949619 9.082781 4.524170 6.127883 26 C 5.240023 2.369646 3.620210 2.355026 2.963590 27 C 6.417391 3.621397 2.346265 2.649522 3.586774 28 C 7.575366 4.072701 1.343409 4.035244 4.585394 29 C 7.800300 3.615524 2.349150 4.945869 5.056260 30 C 6.866678 2.344419 3.607334 4.794238 4.632929 31 C 5.546917 1.353764 4.062536 3.678430 3.622235 32 H 8.060457 6.868060 6.608907 4.737079 3.123005 33 H 6.736583 3.340918 4.872381 4.247041 2.134494 34 H 4.172156 4.769328 5.748815 0.974185 3.198323 35 H 2.833385 2.248354 6.201321 3.358069 4.124224 36 H 2.453231 7.153039 10.636127 6.081895 6.862641 37 H 4.418209 8.633286 11.409612 6.617696 7.298954 38 H 6.771837 10.729851 12.762312 8.032232 8.812271 39 H 7.120624 9.730685 9.903456 5.851713 7.481988 40 H 4.918030 7.347173 8.085992 3.675534 5.629726 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832770 4.506222 2.588272 5.988721 6.018585 43 H 7.288757 2.556385 4.508353 5.760336 5.363471 44 H 4.097104 2.295556 6.134618 3.359190 2.079397 45 H 3.530519 3.835713 6.740342 2.707855 2.047267 46 H 4.207403 4.673339 5.547142 2.579953 5.133469 47 H 3.480964 4.402051 6.595015 3.917283 5.940508 48 H 4.618741 3.530181 4.882206 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473431 6.435969 0.000000 9 N 9.216421 11.328387 7.629034 0.000000 10 C 1.319505 1.359532 5.760552 10.020693 0.000000 11 C 2.201843 1.320244 5.657554 11.368096 2.088464 12 C 2.434378 3.602291 3.347280 10.005244 3.473905 13 C 3.282046 4.362159 2.970697 10.018706 4.255712 14 C 4.613882 5.856262 2.477868 10.049938 5.710589 15 C 5.707378 6.851364 3.165284 10.352124 6.720546 16 C 4.743017 6.424460 1.301486 8.885932 6.002174 17 C 6.090694 8.070405 2.308050 7.753286 7.407926 18 C 5.294605 7.395852 1.381209 6.860332 6.601804 19 C 8.289451 10.453537 6.488479 1.157837 9.175818 20 C 5.682157 7.908253 2.466498 5.386131 6.914792 21 C 6.598070 8.843904 3.731614 4.830843 7.795115 22 C 7.319677 9.573973 4.876958 3.508104 8.414767 23 C 7.231928 9.452628 5.082731 2.596118 8.233757 24 C 6.405731 8.581845 4.250847 3.508976 7.402442 25 C 5.575051 7.767158 2.869438 4.832544 6.698381 26 C 3.972936 4.258240 4.435561 11.375903 4.570067 27 C 4.316511 4.308021 5.219142 11.591239 4.643497 28 C 5.381810 4.839927 6.567649 12.920570 5.459662 29 C 6.074515 5.303191 7.225239 13.982818 6.140635 30 C 5.835842 5.258891 6.684633 13.812726 6.084570 31 C 4.852360 4.754640 5.348542 12.571417 5.347472 32 H 2.099454 2.151859 6.391956 9.754013 1.080675 33 H 3.230116 2.150396 6.131989 12.297809 3.149647 34 H 3.202231 4.960397 1.985893 8.184147 4.322195 35 H 5.108402 6.104104 3.321249 10.944202 6.143617 36 H 6.966864 8.969677 3.350733 7.705714 8.273179 37 H 6.967435 9.163744 4.068528 5.637038 8.189704 38 H 8.153293 10.391123 5.836387 3.486782 9.220651 39 H 6.658711 8.728039 4.893579 3.488468 7.533919 40 H 5.153519 7.237540 2.520647 5.648570 6.247131 41 H 4.114007 4.384576 4.988238 10.816159 4.448952 42 H 7.011312 6.010289 8.300431 14.993488 6.949070 43 H 6.632544 5.939055 7.431595 14.704130 6.858794 44 H 3.263232 3.972656 4.035484 10.906204 4.128664 45 H 2.518332 4.195766 2.731536 9.136620 3.753642 46 H 5.580339 6.866377 2.969371 9.614853 6.580058 47 H 6.621920 7.852566 3.465353 10.532031 7.697611 48 H 6.029984 6.830433 4.170217 11.310424 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956694 2.519007 1.506616 2.483366 17 C 7.215636 4.762437 4.811307 3.914166 4.678145 18 C 6.677827 4.354932 4.269541 3.669999 4.344969 19 C 10.407891 8.932822 8.938993 8.923504 9.256193 20 C 7.403229 5.333027 5.288324 4.936962 5.476373 21 C 8.391764 6.365256 6.524828 6.143531 6.766200 22 C 9.277801 7.445275 7.594954 7.343105 7.880548 23 C 9.278769 7.635908 7.630117 7.537702 7.919526 24 C 8.396181 6.804048 6.609794 6.600683 6.860322 25 C 7.412557 5.606935 5.352696 5.237719 5.549607 26 C 3.204914 2.506327 1.524001 2.531156 3.007155 27 C 3.587848 3.567803 2.536758 3.624013 3.676452 28 C 4.217584 4.697860 3.806900 4.769331 4.685512 29 C 4.521859 5.053484 4.347885 5.121483 5.139296 30 C 4.218849 4.367511 3.843107 4.414574 4.681709 31 C 3.563527 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181408 6.616779 7.566026 33 H 1.081521 2.857831 3.534897 4.811594 5.839042 34 H 4.335961 2.641027 1.931134 2.514722 3.078173 35 H 4.880566 2.763629 2.165413 1.093049 2.160093 36 H 8.138729 5.719273 5.869326 4.950119 5.679201 37 H 8.627278 6.511663 6.807054 6.303961 7.043401 38 H 10.116575 8.304758 8.554916 8.274617 8.861840 39 H 8.650899 7.269054 6.959447 7.081227 7.203117 40 H 6.859339 5.126781 4.640958 4.613297 4.772133 41 H 3.896890 3.818954 2.739077 3.875388 3.820023 42 H 5.345475 6.098430 5.430804 6.173394 6.108629 43 H 4.874328 5.044108 4.688132 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997292 4.197187 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759900 10.323074 6.779287 27 C 4.887446 7.253959 6.587900 10.602164 7.421273 28 C 6.137513 8.538922 7.937885 11.949955 8.802698 29 C 6.574840 8.974086 8.561759 12.972712 9.575969 30 C 5.854059 8.178065 7.946995 12.753235 9.093315 31 C 4.505956 6.812641 6.585397 11.492651 7.752481 32 H 6.796839 8.031593 7.134228 9.002439 7.239992 33 H 5.689143 7.595945 7.198526 11.306338 8.075360 34 H 2.495764 4.251783 3.235777 7.130279 3.835120 35 H 2.120691 4.258424 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817968 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926014 7.182856 6.340642 9.870758 6.988760 42 H 7.640073 10.040857 9.639957 13.998116 10.649515 43 H 6.487423 8.717770 8.630202 13.626604 9.850527 44 H 3.344540 5.071122 4.942030 9.817056 6.063128 45 H 2.570085 3.922067 3.504008 8.052619 4.427766 46 H 2.756713 4.791871 4.175183 8.555625 5.069983 47 H 2.695438 4.495014 4.396459 9.427624 5.581919 48 H 3.437629 5.711870 5.399779 10.230785 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039265 9.088215 9.051440 7.958911 6.743585 27 C 8.741857 9.660658 9.427679 8.221718 7.128743 28 C 10.123732 11.046647 10.796264 9.572104 8.499430 29 C 10.855948 11.877911 11.756398 10.590675 9.437931 30 C 10.305152 11.424354 11.464038 10.394465 9.156288 31 C 8.941875 10.082106 10.177192 9.156394 7.889058 32 H 8.037868 8.492154 8.202428 7.416491 6.900958 33 H 9.087123 10.060659 10.124588 9.229570 8.163907 34 H 5.159278 6.045112 5.876341 4.760277 3.578631 35 H 6.797744 8.069431 8.394878 7.546077 6.169953 36 H 2.925081 4.245386 5.260857 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330688 9.134851 8.768148 7.507089 6.515317 42 H 11.935336 12.947751 12.800230 11.615196 10.482600 43 H 11.012034 12.183274 12.308781 11.288461 10.018306 44 H 7.008966 8.169722 8.489841 7.733255 6.498576 45 H 5.362464 6.454205 6.740753 6.028595 4.845916 46 H 6.426892 7.412561 7.281946 6.126543 4.895066 47 H 6.781601 7.935095 8.076599 7.110907 5.798657 48 H 7.826548 8.927469 8.917195 7.806484 6.524536 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254173 7.026245 7.080642 33 H 3.040260 3.527258 3.895286 3.877553 3.430222 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287523 8.327885 9.606345 10.008029 9.165493 37 H 8.326419 9.167696 10.531442 11.147431 10.472949 38 H 10.061835 10.679246 12.065388 12.865169 12.364991 39 H 8.196443 8.277207 9.579722 10.692827 10.636786 40 H 5.934642 6.204072 7.555334 8.545902 8.357365 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348275 3.695842 4.802796 5.519164 5.292186 47 H 4.008167 4.731924 5.658275 5.991892 5.437160 48 H 2.668165 3.178419 3.940009 4.283144 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950618 4.913431 0.000000 35 H 2.795592 7.125433 4.725418 3.519428 0.000000 36 H 7.804264 8.852296 8.521391 5.292206 5.201298 37 H 9.091312 8.502460 9.252821 5.688013 6.804482 38 H 11.009248 9.259750 10.901139 7.068914 8.938571 39 H 9.471143 7.452729 9.514707 5.040321 8.089230 40 H 7.146275 6.508851 7.576488 2.788290 5.628600 41 H 3.371775 5.127275 4.112863 3.184806 4.515875 42 H 3.388295 7.785674 4.639516 6.936893 6.027646 43 H 2.134419 7.874707 3.947425 6.557148 4.532979 44 H 2.797412 5.164552 2.698689 3.628768 2.582694 45 H 4.098318 4.601373 3.800510 2.523083 3.094029 46 H 4.289819 7.314886 6.172594 2.630106 3.062831 47 H 4.443120 8.542948 6.760332 3.901383 2.515376 48 H 3.113500 7.776570 5.645934 3.730007 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869272 10.176444 7.457813 5.543107 42 H 11.070237 12.230527 13.939308 11.678451 9.571280 43 H 9.653205 11.094009 13.090610 11.585131 9.263799 44 H 5.957502 7.007655 8.972111 8.262037 6.071095 45 H 4.828178 5.471316 7.275498 6.600946 4.537712 46 H 5.804943 6.862503 8.439992 6.354688 4.010009 47 H 5.388620 6.970182 8.868768 7.527583 5.132633 48 H 6.710727 8.106134 9.919334 8.072230 5.681519 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524323 6.482470 6.128966 4.755612 4.375892 47 H 4.897004 6.912709 6.021866 4.917777 4.847730 48 H 3.518097 5.185992 4.624887 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116080124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000020 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 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 0.000000127 -0.000003272 -0.000001455 2 9 -0.000001036 -0.000001362 -0.000000282 3 9 0.000001242 0.000003266 0.000001059 4 8 0.000000467 0.000000944 0.000000310 5 7 -0.000002246 0.000000890 0.000000867 6 7 -0.000002159 0.000001516 0.000001575 7 7 -0.000003334 0.000002319 0.000001969 8 7 0.000000664 -0.000001027 -0.000000723 9 7 0.000001273 0.000001168 0.000000162 10 6 -0.000002771 0.000002413 0.000001906 11 6 -0.000002638 0.000001483 0.000001379 12 6 -0.000001573 -0.000000357 0.000000314 13 6 -0.000000070 -0.000000009 0.000000055 14 6 0.000000628 -0.000001163 -0.000000676 15 6 0.000002064 -0.000000915 -0.000001033 16 6 0.000000363 -0.000001592 -0.000000939 17 6 0.000000113 -0.000002890 -0.000001319 18 6 0.000000388 -0.000001720 -0.000000764 19 6 0.000000997 0.000000786 -0.000000109 20 6 0.000000594 -0.000001075 -0.000000664 21 6 0.000000116 -0.000001676 -0.000000730 22 6 0.000000332 -0.000001103 -0.000000569 23 6 0.000000948 0.000000090 -0.000000185 24 6 0.000001396 0.000000702 -0.000000099 25 6 0.000001299 0.000000091 -0.000000323 26 6 0.000000052 0.000000493 0.000000186 27 6 0.000000600 0.000001700 0.000000569 28 6 0.000000693 0.000002126 0.000000705 29 6 0.000000194 0.000001400 0.000000566 30 6 -0.000000377 0.000000208 0.000000202 31 6 -0.000000390 -0.000000255 0.000000018 32 1 -0.000003066 0.000003173 0.000002352 33 1 -0.000002715 0.000000909 0.000001323 34 1 0.000000558 0.000000630 0.000000069 35 1 0.000000173 -0.000001890 -0.000000867 36 1 -0.000000036 -0.000003667 -0.000001589 37 1 -0.000000419 -0.000002567 -0.000001009 38 1 -0.000000106 -0.000001534 -0.000000668 39 1 0.000001909 0.000001627 0.000000125 40 1 0.000001618 0.000000573 -0.000000257 41 1 0.000001005 0.000002282 0.000000693 42 1 0.000000277 0.000001774 0.000000694 43 1 -0.000000778 -0.000000398 0.000000064 44 1 -0.000001986 -0.000000966 0.000000191 45 1 -0.000001634 -0.000000637 0.000000219 46 1 0.000002503 -0.000000167 -0.000000848 47 1 0.000002546 -0.000001724 -0.000001536 48 1 0.000002196 -0.000000599 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001380 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 0.000000033 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= -5.96D-11 DEPred=-8.64D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.82340629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86378 0.13622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.830946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.944606 6.662042 2 9 0 -2.015807 10.801280 2.890771 3 9 0 2.345741 9.537570 -0.061193 4 8 0 1.107308 8.410631 4.436698 5 7 0 1.135648 11.166841 5.059072 6 7 0 2.180003 10.896485 5.867479 7 7 0 2.709464 12.546094 4.417484 8 7 0 -0.482221 7.355791 6.490057 9 7 0 3.711455 4.228848 12.043206 10 6 0 3.096591 11.747745 5.447580 11 6 0 1.470249 12.146285 4.199438 12 6 0 -0.086476 10.391520 5.136532 13 6 0 -0.045269 9.172133 4.180292 14 6 0 -1.329635 8.305970 4.364293 15 6 0 -1.301526 7.077264 3.445362 16 6 0 -1.462139 7.859052 5.796982 17 6 0 -2.194852 7.254607 8.033998 18 6 0 -0.875714 7.013212 7.768940 19 6 0 2.937654 4.701839 11.323416 20 6 0 0.107757 6.425901 8.697056 21 6 0 -0.142612 6.375350 10.074516 22 6 0 0.779789 5.807981 10.939364 23 6 0 1.975774 5.288805 10.429598 24 6 0 2.242271 5.341780 9.057274 25 6 0 1.310325 5.908228 8.200325 26 6 0 0.058547 9.665423 2.742075 27 6 0 1.172720 9.356785 1.962737 28 6 0 1.261831 9.847915 0.669267 29 6 0 0.281019 10.645954 0.102855 30 6 0 -0.835393 10.960050 0.871435 31 6 0 -0.924255 10.467947 2.162703 32 1 0 4.075239 11.798993 5.903080 33 1 0 0.787086 12.529975 3.453945 34 1 0 0.981003 7.981519 5.302114 35 1 0 -2.195643 8.925356 4.117012 36 1 0 -2.751477 7.049410 8.936283 37 1 0 -1.056473 6.797130 10.478923 38 1 0 0.584942 5.771935 12.005125 39 1 0 3.171365 4.938467 8.670648 40 1 0 1.505960 5.946955 7.135025 41 1 0 1.964461 8.741304 2.369790 42 1 0 0.393641 11.009099 -0.911520 43 1 0 -1.635854 11.580344 0.485818 44 1 0 -0.933748 11.037849 4.901430 45 1 0 -0.172729 10.050785 6.169870 46 1 0 -0.412638 6.478405 3.654127 47 1 0 -2.188533 6.461727 3.609466 48 1 0 -1.281089 7.383862 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824985 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454559 3.842764 5.507810 2.825747 0.000000 6 N 5.983029 5.145355 6.084676 3.062234 1.348069 7 N 7.641331 5.263404 5.407593 4.435011 2.188806 8 N 2.555611 5.213266 7.461663 2.802780 4.380561 9 N 9.344182 12.639837 13.287746 9.062442 10.175886 10 C 7.256645 5.793936 5.982912 4.014406 2.081751 11 C 6.585840 3.959070 5.071968 3.760735 1.345452 12 C 4.073040 2.988925 5.801833 2.416362 1.449382 13 C 4.022408 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722931 3.832240 5.625975 2.926277 5.026780 16 C 1.734530 4.172447 7.185791 2.959168 4.270185 17 C 1.717148 6.250098 9.558296 5.018089 5.937001 18 C 2.539682 6.280590 8.835222 4.121771 5.351784 19 C 8.189205 11.526034 12.383214 8.033193 9.180712 20 C 3.984725 7.574062 9.560229 4.805092 6.063662 21 C 4.697107 8.643142 10.905234 6.122880 7.053156 22 C 6.072069 9.875639 11.720679 7.011828 7.963784 23 C 6.755771 10.156477 11.324557 6.812847 8.006226 24 C 6.293484 9.271630 10.038018 5.661776 7.151333 25 C 4.977498 7.949621 9.082780 4.524172 6.127886 26 C 5.240022 2.369646 3.620210 2.355026 2.963592 27 C 6.417390 3.621397 2.346265 2.649522 3.586777 28 C 7.575365 4.072701 1.343409 4.035244 4.585398 29 C 7.800299 3.615524 2.349150 4.945869 5.056264 30 C 6.866677 2.344419 3.607334 4.794238 4.632933 31 C 5.546916 1.353764 4.062536 3.678430 3.622238 32 H 8.060449 6.868063 6.608914 4.737076 3.123005 33 H 6.736583 3.340923 4.872381 4.247039 2.134494 34 H 4.172155 4.769329 5.748815 0.974185 3.198321 35 H 2.833385 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153039 10.636125 6.081893 6.862634 37 H 4.418210 8.633284 11.409607 6.617690 7.298941 38 H 6.771838 10.729849 12.762306 8.032228 8.812261 39 H 7.120623 9.730689 9.903456 5.851716 7.481995 40 H 4.918029 7.347177 8.085994 3.675540 5.629735 41 H 6.583253 4.511924 2.586328 2.261894 3.715158 42 H 8.832769 4.506222 2.588272 5.988721 6.018590 43 H 7.288757 2.556385 4.508353 5.760336 5.363475 44 H 4.097103 2.295554 6.134617 3.359190 2.079397 45 H 3.530511 3.835711 6.740344 2.707857 2.047267 46 H 4.207406 4.673340 5.547139 2.579952 5.133468 47 H 3.480968 4.402053 6.595013 3.917283 5.940507 48 H 4.618743 3.530183 4.882204 3.304295 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473428 6.435966 0.000000 9 N 9.216417 11.328381 7.629034 0.000000 10 C 1.319505 1.359532 5.760548 10.020686 0.000000 11 C 2.201843 1.320244 5.657553 11.368092 2.088465 12 C 2.434378 3.602291 3.347281 10.005246 3.473905 13 C 3.282046 4.362158 2.970697 10.018706 4.255711 14 C 4.613881 5.856262 2.477867 10.049937 5.710587 15 C 5.707377 6.851362 3.165282 10.352120 6.720544 16 C 4.743013 6.424457 1.301486 8.885931 6.002170 17 C 6.090684 8.070398 2.308050 7.753285 7.407916 18 C 5.294598 7.395846 1.381209 6.860332 6.601797 19 C 8.289447 10.453531 6.488479 1.157837 9.175810 20 C 5.682150 7.908247 2.466498 5.386131 6.914784 21 C 6.598057 8.843892 3.731614 4.830843 7.795101 22 C 7.319665 9.573961 4.876958 3.508104 8.414753 23 C 7.231923 9.452621 5.082731 2.596118 8.233750 24 C 6.405733 8.581845 4.250847 3.508976 7.402441 25 C 5.575054 7.767158 2.869438 4.832544 6.698381 26 C 3.972939 4.258241 4.435561 11.375901 4.570069 27 C 4.316516 4.308022 5.219141 11.591237 4.643501 28 C 5.381816 4.839932 6.567648 12.920568 5.459667 29 C 6.074521 5.303198 7.225238 13.982816 6.140642 30 C 5.835846 5.258898 6.684633 13.812725 6.084576 31 C 4.852363 4.754644 5.348542 12.571416 5.347476 32 H 2.099454 2.151859 6.391950 9.754004 1.080675 33 H 3.230116 2.150396 6.131990 12.297807 3.149647 34 H 3.202229 4.960392 1.985892 8.184145 4.322190 35 H 5.108402 6.104105 3.321249 10.944202 6.143618 36 H 6.966853 8.969669 3.350733 7.705714 8.273168 37 H 6.967417 9.163728 4.068528 5.637038 8.189685 38 H 8.153278 10.391108 5.836387 3.486782 9.220634 39 H 6.658718 8.728043 4.893579 3.488468 7.533924 40 H 5.153528 7.237547 2.520648 5.648570 6.247138 41 H 4.114012 4.384576 4.988236 10.816156 4.448954 42 H 7.011319 6.010297 8.300430 14.993486 6.949078 43 H 6.632549 5.939062 7.431595 14.704130 6.858800 44 H 3.263232 3.972657 4.035488 10.906208 4.128665 45 H 2.518332 4.195766 2.731538 9.136625 3.753642 46 H 5.580336 6.866374 2.969368 9.614848 6.580054 47 H 6.621918 7.852565 3.465350 10.532026 7.697609 48 H 6.029985 6.830433 4.170215 11.310420 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956694 2.519006 1.506616 2.483366 17 C 7.215631 4.762434 4.811306 3.914166 4.678147 18 C 6.677824 4.354932 4.269540 3.669999 4.344968 19 C 10.407888 8.932824 8.938992 8.923503 9.256189 20 C 7.403225 5.333028 5.288323 4.936962 5.476371 21 C 8.391755 6.365253 6.524826 6.143531 6.766199 22 C 9.277793 7.445274 7.594952 7.343104 7.880547 23 C 9.278765 7.635909 7.630117 7.537702 7.919523 24 C 8.396183 6.804054 6.609796 6.600683 6.860318 25 C 7.412559 5.606941 5.352698 5.237719 5.549602 26 C 3.204916 2.506327 1.524001 2.531156 3.007155 27 C 3.587850 3.567804 2.536758 3.624012 3.676450 28 C 4.217588 4.697861 3.806900 4.769330 4.685511 29 C 4.521864 5.053484 4.347885 5.121483 5.139295 30 C 4.218855 4.367511 3.843107 4.414574 4.681709 31 C 3.563531 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459647 5.181407 6.616777 7.566023 33 H 1.081521 2.857831 3.534897 4.811596 5.839044 34 H 4.335958 2.641028 1.931134 2.514722 3.078172 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138723 5.719269 5.869325 4.950119 5.679203 37 H 8.627266 6.511656 6.807050 6.303960 7.043401 38 H 10.116564 8.304754 8.554913 8.274616 8.861839 39 H 8.650905 7.269063 6.959451 7.081227 7.203112 40 H 6.859347 5.126790 4.640963 4.613297 4.772127 41 H 3.896890 3.818955 2.739077 3.875387 3.820021 42 H 5.345480 6.098430 5.430804 6.173393 6.108628 43 H 4.874334 5.044108 4.688132 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997291 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502245 2.169954 1.092060 48 H 5.787806 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236528 5.759899 10.323073 6.779286 27 C 4.887445 7.253957 6.587899 10.602161 7.421272 28 C 6.137512 8.538921 7.937884 11.949953 8.802696 29 C 6.574839 8.974085 8.561759 12.972710 9.575968 30 C 5.854059 8.178064 7.946995 12.753234 9.093314 31 C 4.505956 6.812641 6.585396 11.492650 7.752480 32 H 6.796834 8.031582 7.134218 9.002429 7.239981 33 H 5.689144 7.595943 7.198525 11.306336 8.075358 34 H 2.495763 4.251781 3.235776 7.130278 3.835119 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817968 2.735480 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405708 40 H 3.775724 4.026676 2.685353 4.598117 2.150419 41 H 4.926013 7.182855 6.340640 9.870755 6.988758 42 H 7.640073 10.040856 9.639956 13.998114 10.649514 43 H 6.487423 8.717769 8.630202 13.626604 9.850527 44 H 3.344542 5.071122 4.942032 9.817060 6.063132 45 H 2.570082 3.922062 3.504007 8.052623 4.427767 46 H 2.756713 4.791872 4.175182 8.555620 5.069980 47 H 2.695438 4.495016 4.396459 9.427620 5.581917 48 H 3.437629 5.711872 5.399778 10.230781 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039262 9.088212 9.051439 7.958912 6.743586 27 C 8.741854 9.660654 9.427677 8.221718 7.128744 28 C 10.123728 11.046643 10.796261 9.572104 8.499431 29 C 10.855945 11.877908 11.756397 10.590675 9.437931 30 C 10.305149 11.424352 11.464037 10.394466 9.156289 31 C 8.941873 10.082105 10.177192 9.156396 7.889060 32 H 8.037851 8.492136 8.202418 7.416489 6.900956 33 H 9.087117 10.060654 10.124586 9.229572 8.163911 34 H 5.159274 6.045109 5.876340 4.760278 3.578633 35 H 6.797744 8.069431 8.394878 7.546078 6.169953 36 H 2.925082 4.245387 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134847 8.768146 7.507089 6.515317 42 H 11.935333 12.947748 12.800229 11.615196 10.482600 43 H 11.012033 12.183273 12.308781 11.288463 10.018308 44 H 7.008966 8.169723 8.489845 7.733262 6.498583 45 H 5.362461 6.454204 6.740757 6.028603 4.845924 46 H 6.426891 7.412559 7.281941 6.126537 4.895061 47 H 6.781601 7.935094 8.076595 7.110901 5.798650 48 H 7.826547 8.927467 8.917191 7.806480 6.524532 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469488 6.254180 7.026252 7.080648 33 H 3.040261 3.527258 3.895287 3.877557 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287522 8.327884 9.606344 10.008028 9.165493 37 H 8.326415 9.167691 10.531437 11.147427 10.472945 38 H 10.061831 10.679241 12.065383 12.865165 12.364988 39 H 8.196446 8.277208 9.579723 10.692828 10.636789 40 H 5.934646 6.204075 7.555337 8.545905 8.357368 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965437 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348274 3.695840 4.802795 5.519163 5.292186 47 H 4.008167 4.731923 5.658273 5.991892 5.437160 48 H 2.668165 3.178417 3.940007 4.283143 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950613 4.913429 0.000000 35 H 2.795593 7.125433 4.725422 3.519428 0.000000 36 H 7.804264 8.852283 8.521388 5.292203 5.201298 37 H 9.091308 8.502437 9.252812 5.688008 6.804481 38 H 11.009245 9.259728 10.901130 7.068910 8.938571 39 H 9.471145 7.452733 9.514713 5.040324 8.089231 40 H 7.146279 6.508858 7.576495 2.788296 5.628600 41 H 3.371775 5.127278 4.112862 3.184806 4.515875 42 H 3.388295 7.785683 4.639520 6.936893 6.027645 43 H 2.134419 7.874714 3.947432 6.557148 4.532979 44 H 2.797410 5.164552 2.698689 3.628770 2.582696 45 H 4.098317 4.601374 3.800510 2.523085 3.094027 46 H 4.289819 7.314881 6.172594 2.630104 3.062831 47 H 4.443121 8.542945 6.760335 3.901381 2.515376 48 H 3.113501 7.776569 5.645936 3.730006 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305736 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869267 10.176439 7.457814 5.543110 42 H 11.070236 12.230523 13.939304 11.678452 9.571282 43 H 9.653204 11.094006 13.090607 11.585133 9.263802 44 H 5.957501 7.007651 8.972110 8.262046 6.071106 45 H 4.828171 5.471308 7.275495 6.600958 4.537725 46 H 5.804945 6.862503 8.439991 6.354681 4.010001 47 H 5.388623 6.970185 8.868769 7.527574 5.132624 48 H 6.710729 8.106134 9.919332 8.072224 5.681514 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524321 6.482469 6.128966 4.755612 4.375891 47 H 4.897002 6.912708 6.021866 4.917778 4.847729 48 H 3.518096 5.185991 4.624888 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117307833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2583 451. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000181 -0.000003238 -0.000001442 2 9 -0.000001039 -0.000001384 -0.000000289 3 9 0.000001255 0.000003274 0.000001038 4 8 0.000000491 0.000000966 0.000000212 5 7 -0.000002345 0.000000912 0.000000963 6 7 -0.000002085 0.000001360 0.000001397 7 7 -0.000003288 0.000002391 0.000002089 8 7 0.000000695 -0.000000884 -0.000000742 9 7 0.000001256 0.000001204 0.000000196 10 6 -0.000002838 0.000002542 0.000001835 11 6 -0.000002503 0.000001367 0.000001374 12 6 -0.000001653 -0.000000359 0.000000390 13 6 -0.000000013 0.000000028 0.000000006 14 6 0.000000617 -0.000001197 -0.000000621 15 6 0.000002050 -0.000000899 -0.000001037 16 6 0.000000289 -0.000001668 -0.000000964 17 6 0.000000059 -0.000002978 -0.000001401 18 6 0.000000341 -0.000001736 -0.000000637 19 6 0.000000902 0.000000830 -0.000000254 20 6 0.000000624 -0.000001060 -0.000000712 21 6 0.000000108 -0.000001740 -0.000000652 22 6 0.000000420 -0.000001215 -0.000000644 23 6 0.000000989 0.000000066 -0.000000157 24 6 0.000001426 0.000000748 0.000000097 25 6 0.000001349 0.000000126 -0.000000331 26 6 0.000000066 0.000000503 0.000000221 27 6 0.000000594 0.000001682 0.000000548 28 6 0.000000674 0.000002100 0.000000746 29 6 0.000000215 0.000001407 0.000000542 30 6 -0.000000378 0.000000226 0.000000202 31 6 -0.000000386 -0.000000226 0.000000045 32 1 -0.000003091 0.000003173 0.000002327 33 1 -0.000002771 0.000000914 0.000001297 34 1 0.000000552 0.000000618 0.000000121 35 1 0.000000179 -0.000001875 -0.000000864 36 1 -0.000000045 -0.000003686 -0.000001596 37 1 -0.000000469 -0.000002615 -0.000001018 38 1 -0.000000147 -0.000001572 -0.000000693 39 1 0.000001911 0.000001694 0.000000114 40 1 0.000001641 0.000000622 -0.000000275 41 1 0.000001002 0.000002274 0.000000683 42 1 0.000000274 0.000001781 0.000000698 43 1 -0.000000769 -0.000000385 0.000000063 44 1 -0.000001978 -0.000000969 0.000000212 45 1 -0.000001593 -0.000000620 0.000000233 46 1 0.000002498 -0.000000172 -0.000000849 47 1 0.000002542 -0.000001726 -0.000001542 48 1 0.000002191 -0.000000604 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001385 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 0.000000089 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= -2.64D-11 DEPred=-2.83D-12 R= 9.32D+00 Trust test= 9.32D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.73484809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 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0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 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0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.910367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.944552 6.662026 2 9 0 -2.015790 10.801305 2.890798 3 9 0 2.345719 9.537558 -0.061209 4 8 0 1.107303 8.410599 4.436681 5 7 0 1.135684 11.166818 5.059056 6 7 0 2.180055 10.896454 5.867439 7 7 0 2.709486 12.546078 4.417450 8 7 0 -0.482223 7.355803 6.490066 9 7 0 3.711461 4.228911 12.043241 10 6 0 3.096633 11.747721 5.447532 11 6 0 1.470267 12.146270 4.199424 12 6 0 -0.086443 10.391503 5.136540 13 6 0 -0.045264 9.172122 4.180291 14 6 0 -1.329643 8.305979 4.364298 15 6 0 -1.301568 7.077281 3.445355 16 6 0 -1.462145 7.859048 5.796984 17 6 0 -2.194873 7.254551 8.033981 18 6 0 -0.875724 7.013195 7.768939 19 6 0 2.937658 4.701888 11.323444 20 6 0 0.107750 6.425900 8.697061 21 6 0 -0.142657 6.375282 10.074512 22 6 0 0.779747 5.807930 10.939366 23 6 0 1.975776 5.288837 10.429618 24 6 0 2.242311 5.341877 9.057304 25 6 0 1.310361 5.908309 8.200348 26 6 0 0.058546 9.665420 2.742078 27 6 0 1.172709 9.356773 1.962729 28 6 0 1.261818 9.847913 0.669262 29 6 0 0.281013 10.645969 0.102863 30 6 0 -0.835389 10.960075 0.871455 31 6 0 -0.924249 10.467964 2.162720 32 1 0 4.075290 11.798965 5.903013 33 1 0 0.787090 12.529965 3.453948 34 1 0 0.981003 7.981497 5.302103 35 1 0 -2.195642 8.925383 4.117032 36 1 0 -2.751506 7.049331 8.936256 37 1 0 -1.056554 6.796997 10.478908 38 1 0 0.584869 5.771833 12.005120 39 1 0 3.171437 4.938628 8.670690 40 1 0 1.506028 5.947085 7.135055 41 1 0 1.964445 8.741278 2.369771 42 1 0 0.393632 11.009122 -0.911509 43 1 0 -1.635843 11.580384 0.485848 44 1 0 -0.933717 11.037839 4.901460 45 1 0 -0.172674 10.050763 6.169878 46 1 0 -0.412688 6.478404 3.654103 47 1 0 -2.188583 6.461759 3.609464 48 1 0 -1.281139 7.383890 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825005 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662389 4.225984 4.799450 0.000000 5 N 5.454619 3.842750 5.507793 2.825756 0.000000 6 N 5.983105 5.145344 6.084645 3.062244 1.348069 7 N 7.641390 5.263376 5.407578 4.435036 2.188806 8 N 2.555610 5.213256 7.461669 2.802781 4.380553 9 N 9.344184 12.639818 13.287765 9.062445 10.175855 10 C 7.256717 5.793916 5.982886 4.014428 2.081750 11 C 6.585889 3.959044 5.071961 3.760754 1.345452 12 C 4.073090 2.988925 5.801829 2.416363 1.449383 13 C 4.022429 2.863565 4.882690 1.405014 2.479048 14 C 2.842269 2.978029 5.883042 2.440265 3.839912 15 C 3.722896 3.832232 5.625980 2.926282 5.026782 16 C 1.734530 4.172447 7.185794 2.959171 4.270198 17 C 1.717148 6.250109 9.558304 5.018105 5.937054 18 C 2.539683 6.280589 8.835232 4.121781 5.351804 19 C 8.189207 11.526016 12.383231 8.033196 9.180685 20 C 3.984726 7.574053 9.560241 4.805099 6.063664 21 C 4.697105 8.643150 10.905266 6.122912 7.053209 22 C 6.072067 9.875641 11.720710 7.011854 7.963819 23 C 6.755772 10.156461 11.324572 6.812851 8.006207 24 C 6.293488 9.271601 10.038013 5.661754 7.151261 25 C 4.977503 7.949592 9.082771 4.524144 6.127817 26 C 5.240035 2.369646 3.620210 2.355026 2.963581 27 C 6.417399 3.621397 2.346265 2.649521 3.586764 28 C 7.575373 4.072701 1.343409 4.035243 4.585380 29 C 7.800307 3.615524 2.349150 4.945868 5.056243 30 C 6.866689 2.344419 3.607334 4.794237 4.632912 31 C 5.546931 1.353764 4.062536 3.678430 3.622221 32 H 8.060528 6.868044 6.608882 4.737099 3.123005 33 H 6.736616 3.340888 4.872386 4.247054 2.134493 34 H 4.172172 4.769327 5.748816 0.974185 3.198322 35 H 2.833386 2.248351 6.201323 3.358069 4.124218 36 H 2.453229 7.153052 10.636134 6.081910 6.862698 37 H 4.418206 8.633309 11.409653 6.617741 7.299043 38 H 6.771834 10.729860 12.762350 8.032266 8.812325 39 H 7.120629 9.730646 9.903435 5.851672 7.481881 40 H 4.918038 7.347134 8.085963 3.675474 5.629613 41 H 6.583261 4.511924 2.586328 2.261893 3.715151 42 H 8.832776 4.506222 2.588272 5.988721 6.018567 43 H 7.288770 2.556386 4.508352 5.760336 5.363454 44 H 4.097142 2.295559 6.134624 3.359191 2.079397 45 H 3.530586 3.835721 6.740335 2.707850 2.047267 46 H 4.207374 4.673333 5.547141 2.579957 5.133476 47 H 3.480913 4.402046 6.595019 3.917287 5.940509 48 H 4.618711 3.530172 4.882212 3.304301 5.218930 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473432 6.435969 0.000000 9 N 9.216391 11.328368 7.629037 0.000000 10 C 1.319505 1.359532 5.760558 10.020673 0.000000 11 C 2.201843 1.320244 5.657546 11.368069 2.088464 12 C 2.434379 3.602291 3.347259 10.005206 3.473905 13 C 3.282047 4.362164 2.970691 10.018698 4.255717 14 C 4.613889 5.856264 2.477871 10.049945 5.710596 15 C 5.707387 6.851369 3.165307 10.352165 6.720558 16 C 4.743039 6.424474 1.301486 8.885934 6.002196 17 C 6.090760 8.070457 2.308049 7.753286 7.407991 18 C 5.294638 7.395878 1.381209 6.860332 6.601840 19 C 8.289427 10.453522 6.488482 1.157837 9.175803 20 C 5.682170 7.908266 2.466499 5.386132 6.914813 21 C 6.598139 8.843969 3.731618 4.830842 7.795193 22 C 7.319726 9.574024 4.876962 3.508103 8.414828 23 C 7.231914 9.452621 5.082733 2.596118 8.233752 24 C 6.405657 8.581783 4.250847 3.508977 7.402375 25 C 5.574982 7.767101 2.869436 4.832545 6.698321 26 C 3.972925 4.258232 4.435559 11.375899 4.570059 27 C 4.316495 4.308016 5.219144 11.591245 4.643487 28 C 5.381788 4.839912 6.567651 12.920578 5.459641 29 C 6.074491 5.303164 7.225239 13.982820 6.140608 30 C 5.835821 5.258861 6.684631 13.812719 6.084543 31 C 4.852345 4.754618 5.348538 12.571408 5.347454 32 H 2.099455 2.151859 6.391968 9.753999 1.080675 33 H 3.230116 2.150396 6.131975 12.297780 3.149647 34 H 3.202235 4.960410 1.985895 8.184146 4.322208 35 H 5.108402 6.104094 3.321246 10.944200 6.143615 36 H 6.966942 8.969742 3.350733 7.705716 8.273258 37 H 6.967555 9.163856 4.068535 5.637035 8.189833 38 H 8.153373 10.391205 5.836392 3.486780 9.220746 39 H 6.658584 8.727929 4.893577 3.488470 7.533796 40 H 5.153389 7.237430 2.520643 5.648570 6.247010 41 H 4.113995 4.384584 4.988242 10.816171 4.448951 42 H 7.011286 6.010259 8.300432 14.993492 6.949039 43 H 6.632523 5.939019 7.431592 14.704120 6.858764 44 H 3.263231 3.972654 4.035455 10.906155 4.128662 45 H 2.518332 4.195765 2.731511 9.136568 3.753641 46 H 5.580353 6.866392 2.969403 9.614909 6.580078 47 H 6.621931 7.852571 3.465379 10.532081 7.697623 48 H 6.029988 6.830433 4.170237 11.310468 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338077 1.550160 0.000000 14 C 4.755472 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534583 0.000000 16 C 5.434290 2.956699 2.519009 1.506616 2.483365 17 C 7.215677 4.762468 4.811322 3.914165 4.678131 18 C 6.677842 4.354934 4.269546 3.670002 4.344978 19 C 10.407868 8.932787 8.938984 8.923510 9.256231 20 C 7.403230 5.333013 5.288322 4.936966 5.476394 21 C 8.391810 6.365277 6.524847 6.143538 6.766210 22 C 9.277834 7.445282 7.594967 7.343112 7.880567 23 C 9.278752 7.635877 7.630110 7.537708 7.919561 24 C 8.396119 6.803984 6.609767 6.600686 6.860370 25 C 7.412498 5.606872 5.352668 5.237721 5.549651 26 C 3.204907 2.506326 1.524001 2.531156 3.007154 27 C 3.587846 3.567801 2.536758 3.624013 3.676453 28 C 4.217575 4.697858 3.806899 4.769331 4.685513 29 C 4.521840 5.053482 4.347885 5.121484 5.139294 30 C 4.218825 4.367510 3.843107 4.414574 4.681706 31 C 3.563507 3.090529 2.553902 3.112149 3.644756 32 H 3.131929 4.459648 5.181414 6.616790 7.566042 33 H 1.081521 2.857830 3.534897 4.811585 5.839034 34 H 4.335968 2.641019 1.931133 2.514727 3.078189 35 H 4.880553 2.763625 2.165412 1.093049 2.160093 36 H 8.138780 5.719311 5.869343 4.950117 5.679181 37 H 8.627367 6.511719 6.807091 6.303971 7.043398 38 H 10.116633 8.304782 8.554939 8.274625 8.861852 39 H 8.650798 7.268964 6.959405 7.081228 7.203176 40 H 6.859235 5.126683 4.640905 4.613297 4.772193 41 H 3.896898 3.818952 2.739077 3.875390 3.820027 42 H 5.345454 6.098427 5.430803 6.173394 6.108627 43 H 4.874300 5.044107 4.688132 5.085063 5.398921 44 H 2.738725 1.091277 2.188683 2.812180 4.235749 45 H 3.312566 1.091479 2.178692 2.764592 4.187962 46 H 5.997299 4.197189 2.769113 2.164536 1.091942 47 H 6.785935 4.711034 3.502246 2.169954 1.092061 48 H 5.787800 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715915 3.024644 2.501996 3.721346 1.400941 22 C 5.973045 4.402538 3.774236 2.455081 2.421033 23 C 6.315582 5.195904 4.264232 1.438281 2.790015 24 C 5.539750 4.939040 3.765014 2.455297 2.420998 25 C 4.155518 3.758552 2.487138 3.722536 1.400320 26 C 3.861079 6.236540 5.759904 10.323070 6.779288 27 C 4.887448 7.253967 6.587907 10.602169 7.421279 28 C 6.137515 8.538929 7.937892 11.949962 8.802704 29 C 6.574841 8.974093 8.561764 12.972713 9.575972 30 C 5.854060 8.178073 7.946998 12.753229 9.093314 31 C 4.505957 6.812651 6.585399 11.492642 7.752478 32 H 6.796866 8.031667 7.134271 9.002432 7.240021 33 H 5.689142 7.595972 7.198531 11.306312 8.075354 34 H 2.495771 4.251798 3.235788 7.130279 3.835126 35 H 2.120690 4.258423 4.328403 9.804135 5.703481 36 H 3.489000 1.079841 2.209636 6.601192 2.936192 37 H 4.817973 2.735470 2.724586 4.588730 2.160624 38 H 6.862047 5.069060 4.649682 2.673028 3.405687 39 H 6.185234 5.879301 4.636431 2.673537 3.405708 40 H 3.775724 4.026686 2.685357 4.598117 2.150420 41 H 4.926017 7.182865 6.340651 9.870769 6.988769 42 H 7.640075 10.040863 9.639962 13.998118 10.649519 43 H 6.487424 8.717778 8.630204 13.626595 9.850525 44 H 3.344534 5.071141 4.942020 9.817010 6.063103 45 H 2.570097 3.922113 3.504012 8.052569 4.427745 46 H 2.756715 4.791859 4.175198 8.555678 5.070014 47 H 2.695436 4.494987 4.396466 9.427671 5.581942 48 H 3.437629 5.711856 5.399788 10.230826 6.521918 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039284 9.088229 9.051438 7.958891 6.743563 27 C 8.741882 9.660680 9.427684 8.221705 7.128727 28 C 10.123755 11.046669 10.796270 9.572093 8.499417 29 C 10.855968 11.877928 11.756400 10.590660 9.437915 30 C 10.305166 11.424364 11.464033 10.394446 9.156269 31 C 8.941889 10.082115 10.177185 9.156372 7.889036 32 H 8.037961 8.492230 8.202432 7.416424 6.900900 33 H 9.087156 10.060681 10.124568 9.229511 8.163850 34 H 5.159304 6.045133 5.876342 4.760254 3.578604 35 H 6.797744 8.069430 8.394876 7.546074 6.169949 36 H 2.925074 4.245383 5.260861 5.279039 4.282786 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084025 2.156412 3.409046 3.875726 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330717 9.134879 8.768159 7.507079 6.515303 42 H 11.935356 12.947769 12.800234 11.615184 10.482586 43 H 11.012046 12.183282 12.308774 11.288441 10.018287 44 H 7.008971 8.169714 8.489800 7.733186 6.498510 45 H 5.362483 6.454205 6.740709 6.028515 4.845837 46 H 6.426912 7.412591 7.281994 6.126606 4.895125 47 H 6.781603 7.935109 8.076641 7.110972 5.798718 48 H 7.826560 8.927489 8.917230 7.806531 6.524578 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538751 5.469472 6.254149 7.026214 7.080613 33 H 3.040255 3.527263 3.895285 3.877540 3.430198 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021556 4.969126 5.020736 4.064976 36 H 7.287535 8.327895 9.606353 10.008037 9.165503 37 H 8.326454 9.167735 10.531480 11.147465 10.472978 38 H 10.061859 10.679278 12.065420 12.865195 12.365011 39 H 8.196408 8.277177 9.579696 10.692799 10.636754 40 H 5.934600 6.204034 7.555301 8.545870 8.357331 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744276 3.987374 4.914040 4.965446 4.031954 45 H 3.457133 4.471217 5.688206 6.113000 5.416578 46 H 3.348272 3.695840 4.802794 5.519159 5.292181 47 H 4.008166 4.731927 5.658277 5.991892 5.437157 48 H 2.668164 3.178423 3.940012 4.283143 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384101 0.000000 33 H 2.974524 4.164678 0.000000 34 H 4.434888 4.950634 4.913434 0.000000 35 H 2.795592 7.125433 4.725397 3.519431 0.000000 36 H 7.804275 8.852386 8.521426 5.292223 5.201296 37 H 9.091341 8.502607 9.252891 5.688056 6.804485 38 H 11.009266 9.259864 10.901183 7.068944 8.938572 39 H 9.471107 7.452598 9.514615 5.040281 8.089225 40 H 7.146237 6.508728 7.576393 2.788225 5.628596 41 H 3.371775 5.127272 4.112876 3.184808 4.515877 42 H 3.388295 7.785638 4.639502 6.936893 6.027647 43 H 2.134419 7.874675 3.947395 6.557148 4.532979 44 H 2.797417 5.164550 2.698686 3.628759 2.582683 45 H 4.098321 4.601373 3.800508 2.523067 3.094036 46 H 4.289814 7.314911 6.172593 2.630127 3.062831 47 H 4.443117 8.542965 6.760321 3.901398 2.515377 48 H 3.113494 7.776579 5.645922 3.730023 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305712 0.000000 38 H 4.709706 2.464661 0.000000 39 H 6.293397 4.959747 4.301510 0.000000 40 H 4.752459 4.297735 4.959514 2.479667 0.000000 41 H 8.259637 8.869316 10.176482 7.457785 5.543068 42 H 11.070244 12.230561 13.939335 11.678426 9.571250 43 H 9.653214 11.094035 13.090625 11.585098 9.263767 44 H 5.957528 7.007693 8.972119 8.261946 6.071003 45 H 4.828231 5.471378 7.275519 6.600838 4.537597 46 H 5.804926 6.862509 8.440015 6.354763 4.010088 47 H 5.388584 6.970160 8.868770 7.527666 5.132722 48 H 6.710707 8.106134 9.919348 8.072288 5.681575 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481404 5.962657 4.503883 0.000000 45 H 4.552235 7.168346 6.065377 1.778310 0.000000 46 H 3.524325 6.482465 6.128959 4.755609 4.375898 47 H 4.897008 6.912708 6.021862 4.917769 4.847738 48 H 3.518106 5.185991 4.624880 4.443369 4.751237 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112798678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000008 -0.000023 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3123 1514. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000003333 -0.000001392 2 9 -0.000001066 -0.000001292 -0.000000266 3 9 0.000001169 0.000003272 0.000001115 4 8 0.000000393 0.000000793 0.000000665 5 7 -0.000002469 0.000000446 0.000001130 6 7 -0.000002520 0.000002292 0.000001795 7 7 -0.000003030 0.000002710 0.000002382 8 7 0.000000907 -0.000001192 -0.000000738 9 7 0.000001299 0.000001181 0.000000123 10 6 -0.000002414 0.000001783 0.000001340 11 6 -0.000002935 0.000001161 0.000001426 12 6 -0.000000875 -0.000000197 0.000000108 13 6 -0.000000367 -0.000000008 0.000000371 14 6 0.000000794 -0.000000976 -0.000000806 15 6 0.000002000 -0.000000936 -0.000000965 16 6 0.000000501 -0.000001710 -0.000000515 17 6 -0.000000015 -0.000002798 -0.000001059 18 6 0.000000527 -0.000001526 -0.000001579 19 6 0.000001153 0.000000647 0.000000096 20 6 0.000000424 -0.000001091 -0.000000444 21 6 0.000000002 -0.000001538 -0.000000791 22 6 0.000000072 -0.000000986 -0.000000434 23 6 0.000001004 0.000000072 -0.000000092 24 6 0.000001324 0.000000790 -0.000000612 25 6 0.000001446 -0.000000060 -0.000000462 26 6 0.000000101 0.000000474 0.000000008 27 6 0.000000609 0.000001639 0.000000636 28 6 0.000000783 0.000002148 0.000000471 29 6 0.000000121 0.000001443 0.000000633 30 6 -0.000000354 0.000000177 0.000000228 31 6 -0.000000443 -0.000000316 -0.000000156 32 1 -0.000003051 0.000003180 0.000002405 33 1 -0.000002797 0.000001134 0.000001161 34 1 0.000000522 0.000000725 -0.000000157 35 1 0.000000168 -0.000001995 -0.000000931 36 1 -0.000000009 -0.000003714 -0.000001538 37 1 -0.000000372 -0.000002548 -0.000001025 38 1 -0.000000103 -0.000001537 -0.000000590 39 1 0.000001982 0.000001596 0.000000142 40 1 0.000001576 0.000000594 -0.000000193 41 1 0.000000994 0.000002280 0.000000731 42 1 0.000000313 0.000001769 0.000000688 43 1 -0.000000804 -0.000000397 0.000000109 44 1 -0.000002024 -0.000000998 0.000000154 45 1 -0.000001812 -0.000000695 0.000000169 46 1 0.000002553 -0.000000167 -0.000000838 47 1 0.000002582 -0.000001703 -0.000001524 48 1 0.000002238 -0.000000592 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000731 RMS 0.000000135 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= 9.32D-11 DEPred=-5.91D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04566 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.81226174D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47884 0.52116 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 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 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1.93225 -0.00000 -0.00000 0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 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0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 -0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 -0.00000 0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 -0.00000 -0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12109 0.00000 0.00001 -0.00000 0.00001 3.12109 D3 0.00723 -0.00000 -0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 -0.00000 0.00000 -3.11212 D5 1.22659 -0.00000 0.00001 -0.00000 0.00001 1.22660 D6 -0.89400 0.00000 0.00001 0.00000 0.00001 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-0.01162 0.00000 -0.00000 -0.00000 -0.00000 -0.01162 D80 3.11128 -0.00000 -0.00000 -0.00000 -0.00000 3.11128 D81 -3.13208 0.00000 0.00000 -0.00000 0.00000 -3.13208 D82 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D83 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820 D84 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 -0.00000 0.00000 0.00000 3.13921 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 0.00000 0.00000 -0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D96 3.14040 0.00000 -0.00000 -0.00000 -0.00000 3.14040 D97 -0.00021 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.436325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.944574 6.662032 2 9 0 -2.015799 10.801296 2.890783 3 9 0 2.345727 9.537559 -0.061202 4 8 0 1.107303 8.410616 4.436690 5 7 0 1.135666 11.166827 5.059070 6 7 0 2.180025 10.896462 5.867468 7 7 0 2.709483 12.546076 4.417478 8 7 0 -0.482223 7.355799 6.490060 9 7 0 3.711464 4.228890 12.043221 10 6 0 3.096615 11.747720 5.447567 11 6 0 1.470265 12.146275 4.199439 12 6 0 -0.086462 10.391512 5.136536 13 6 0 -0.045269 9.172129 4.180291 14 6 0 -1.329642 8.305976 4.364294 15 6 0 -1.301549 7.077274 3.445357 16 6 0 -1.462144 7.859050 5.796981 17 6 0 -2.194864 7.254575 8.033987 18 6 0 -0.875719 7.013203 7.768937 19 6 0 2.937660 4.701873 11.323428 20 6 0 0.107754 6.425903 8.697056 21 6 0 -0.142634 6.375317 10.074512 22 6 0 0.779769 5.807958 10.939363 23 6 0 1.975778 5.288828 10.429606 24 6 0 2.242295 5.341837 9.057287 25 6 0 1.310345 5.908274 8.200334 26 6 0 0.058545 9.665422 2.742076 27 6 0 1.172712 9.356777 1.962732 28 6 0 1.261823 9.847911 0.669263 29 6 0 0.281015 10.645960 0.102858 30 6 0 -0.835391 10.960063 0.871444 31 6 0 -0.924253 10.467957 2.162710 32 1 0 4.075266 11.798961 5.903059 33 1 0 0.787098 12.529971 3.453953 34 1 0 0.980999 7.981509 5.302109 35 1 0 -2.195645 8.925370 4.117021 36 1 0 -2.751492 7.049364 8.936267 37 1 0 -1.056515 6.797061 10.478913 38 1 0 0.584906 5.771885 12.005120 39 1 0 3.171406 4.938559 8.670667 40 1 0 1.505997 5.947027 7.135038 41 1 0 1.964450 8.741289 2.369780 42 1 0 0.393636 11.009108 -0.911516 43 1 0 -1.635848 11.580365 0.485831 44 1 0 -0.933732 11.037847 4.901442 45 1 0 -0.172709 10.050774 6.169873 46 1 0 -0.412664 6.478407 3.654113 47 1 0 -2.188559 6.461743 3.609464 48 1 0 -1.281117 7.383878 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825000 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454590 3.842761 5.507808 2.825749 0.000000 6 N 5.983064 5.145352 6.084670 3.062236 1.348069 7 N 7.641363 5.263397 5.407594 4.435017 2.188806 8 N 2.555611 5.213262 7.461663 2.802778 4.380551 9 N 9.344183 12.639825 13.287749 9.062440 10.175857 10 C 7.256679 5.793931 5.982907 4.014411 2.081751 11 C 6.585869 3.959064 5.071972 3.760741 1.345452 12 C 4.073068 2.988925 5.801833 2.416363 1.449383 13 C 4.022420 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883040 2.440264 3.839912 15 C 3.722912 3.832238 5.625974 2.926279 5.026781 16 C 1.734530 4.172449 7.185791 2.959169 4.270190 17 C 1.717148 6.250107 9.558298 5.018096 5.937025 18 C 2.539683 6.280590 8.835224 4.121773 5.351788 19 C 8.189206 11.526024 12.383217 8.033191 9.180686 20 C 3.984725 7.574058 9.560231 4.805092 6.063654 21 C 4.697105 8.643147 10.905247 6.122893 7.053175 22 C 6.072068 9.875640 11.720691 7.011838 7.963792 23 C 6.755771 10.156468 11.324559 6.812845 8.006205 24 C 6.293486 9.271614 10.038009 5.661760 7.151285 25 C 4.977500 7.949606 9.082770 4.524153 6.127840 26 C 5.240030 2.369646 3.620210 2.355026 2.963590 27 C 6.417395 3.621397 2.346265 2.649522 3.586775 28 C 7.575369 4.072701 1.343409 4.035244 4.585396 29 C 7.800305 3.615524 2.349150 4.945868 5.056261 30 C 6.866686 2.344419 3.607334 4.794238 4.632929 31 C 5.546926 1.353764 4.062536 3.678431 3.622235 32 H 8.060484 6.868058 6.608908 4.737080 3.123005 33 H 6.736607 3.340915 4.872389 4.247045 2.134493 34 H 4.172162 4.769328 5.748816 0.974185 3.198318 35 H 2.833387 2.248355 6.201321 3.358069 4.124223 36 H 2.453230 7.153049 10.636128 6.081900 6.862664 37 H 4.418207 8.633298 11.409628 6.617713 7.298986 38 H 6.771835 10.729855 12.762325 8.032244 8.812284 39 H 7.120626 9.730665 9.903438 5.851689 7.481924 40 H 4.918034 7.347154 8.085972 3.675502 5.629662 41 H 6.583256 4.511924 2.586328 2.261893 3.715158 42 H 8.832774 4.506222 2.588272 5.988721 6.018586 43 H 7.288767 2.556385 4.508353 5.760336 5.363471 44 H 4.097131 2.295555 6.134620 3.359191 2.079397 45 H 3.530548 3.835713 6.740342 2.707855 2.047267 46 H 4.207389 4.673337 5.547134 2.579953 5.133470 47 H 3.480937 4.402052 6.595012 3.917284 5.940508 48 H 4.618726 3.530179 4.882205 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473420 6.435959 0.000000 9 N 9.216385 11.328350 7.629035 0.000000 10 C 1.319505 1.359532 5.760542 10.020654 0.000000 11 C 2.201843 1.320244 5.657545 11.368064 2.088464 12 C 2.434379 3.602291 3.347269 10.005221 3.473905 13 C 3.282046 4.362160 2.970693 10.018698 4.255712 14 C 4.613883 5.856263 2.477869 10.049940 5.710589 15 C 5.707379 6.851365 3.165294 10.352143 6.720547 16 C 4.743020 6.424463 1.301486 8.885932 6.002177 17 C 6.090714 8.070424 2.308050 7.753286 7.407946 18 C 5.294607 7.395853 1.381209 6.860332 6.601806 19 C 8.289418 10.453504 6.488480 1.157837 9.175782 20 C 5.682146 7.908243 2.466498 5.386131 6.914782 21 C 6.598085 8.843918 3.731616 4.830842 7.795131 22 C 7.319680 9.573976 4.876960 3.508104 8.414771 23 C 7.231901 9.452601 5.082732 2.596118 8.233728 24 C 6.405676 8.581792 4.250846 3.508976 7.402383 25 C 5.575000 7.767111 2.869437 4.832544 6.698329 26 C 3.972935 4.258241 4.435558 11.375896 4.570067 27 C 4.316511 4.308024 5.219140 11.591236 4.643498 28 C 5.381811 4.839930 6.567647 12.920567 5.459662 29 C 6.074514 5.303192 7.225237 13.982813 6.140635 30 C 5.835841 5.258891 6.684631 13.812718 6.084568 31 C 4.852359 4.754639 5.348539 12.571409 5.347471 32 H 2.099454 2.151859 6.391945 9.753969 1.080675 33 H 3.230116 2.150396 6.131980 12.297780 3.149647 34 H 3.202226 4.960394 1.985890 8.184142 4.322190 35 H 5.108401 6.104103 3.321247 10.944200 6.143617 36 H 6.966890 8.969702 3.350734 7.705715 8.273205 37 H 6.967475 9.163782 4.068531 5.637037 8.189746 38 H 8.153311 10.391141 5.836389 3.486782 9.220672 39 H 6.658631 8.727961 4.893578 3.488469 7.533833 40 H 5.153441 7.237469 2.520645 5.648570 6.247052 41 H 4.114009 4.384581 4.988236 10.816158 4.448954 42 H 7.011312 6.010291 8.300429 14.993484 6.949070 43 H 6.632543 5.939053 7.431593 14.704122 6.858792 44 H 3.263232 3.972656 4.035474 10.906180 4.128664 45 H 2.518332 4.195766 2.731522 9.136595 3.753642 46 H 5.580340 6.866378 2.969386 9.614879 6.580059 47 H 6.621921 7.852567 3.465364 10.532054 7.697612 48 H 6.029986 6.830434 4.170226 11.310444 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826350 3.914166 2.550840 1.534583 0.000000 16 C 5.434286 2.956697 2.519008 1.506616 2.483365 17 C 7.215653 4.762452 4.811314 3.914166 4.678138 18 C 6.677828 4.354932 4.269542 3.670000 4.344972 19 C 10.407862 8.932802 8.938985 8.923506 9.256210 20 C 7.403219 5.333018 5.288321 4.936963 5.476383 21 C 8.391774 6.365264 6.524835 6.143534 6.766204 22 C 9.277803 7.445276 7.594958 7.343108 7.880557 23 C 9.278745 7.635890 7.630111 7.537704 7.919542 24 C 8.396135 6.804015 6.609778 6.600684 6.860345 25 C 7.412516 5.606902 5.352680 5.237720 5.549627 26 C 3.204916 2.506327 1.524001 2.531156 3.007153 27 C 3.587853 3.567804 2.536758 3.624012 3.676449 28 C 4.217589 4.697861 3.806900 4.769330 4.685509 29 C 4.521862 5.053484 4.347885 5.121483 5.139293 30 C 4.218850 4.367511 3.843107 4.414574 4.681707 31 C 3.563527 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181408 6.616780 7.566027 33 H 1.081521 2.857831 3.534899 4.811595 5.839044 34 H 4.335959 2.641023 1.931133 2.514724 3.078180 35 H 4.880565 2.763628 2.165413 1.093049 2.160093 36 H 8.138751 5.719292 5.869334 4.950118 5.679191 37 H 8.627311 6.511687 6.807070 6.303965 7.043399 38 H 10.116589 8.304766 8.554924 8.274620 8.861845 39 H 8.650834 7.269008 6.959424 7.081227 7.203145 40 H 6.859277 5.126732 4.640930 4.613297 4.772161 41 H 3.896896 3.818955 2.739077 3.875387 3.820021 42 H 5.345478 6.098430 5.430804 6.173393 6.108626 43 H 4.874328 5.044108 4.688132 5.085063 5.398924 44 H 2.738726 1.091277 2.188683 2.812187 4.235754 45 H 3.312567 1.091479 2.178691 2.764585 4.187956 46 H 5.997293 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402539 3.774236 2.455081 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155518 3.758549 2.487137 3.722536 1.400321 26 C 3.861078 6.236534 5.759901 10.323068 6.779285 27 C 4.887445 7.253961 6.587900 10.602160 7.421272 28 C 6.137512 8.538924 7.937886 11.949953 8.802697 29 C 6.574840 8.974089 8.561760 12.972708 9.575968 30 C 5.854060 8.178070 7.946996 12.753228 9.093313 31 C 4.505957 6.812647 6.585398 11.492643 7.752478 32 H 6.796842 8.031614 7.134230 9.002400 7.239981 33 H 5.689146 7.595960 7.198526 11.306311 8.075351 34 H 2.495765 4.251787 3.235779 7.130275 3.835119 35 H 2.120691 4.258425 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936191 37 H 4.817970 2.735474 2.724586 4.588731 2.160623 38 H 6.862045 5.069062 4.649682 2.673029 3.405687 39 H 6.185234 5.879298 4.636431 2.673536 3.405708 40 H 3.775724 4.026681 2.685355 4.598117 2.150420 41 H 4.926013 7.182858 6.340642 9.870757 6.988759 42 H 7.640073 10.040860 9.639958 13.998112 10.649514 43 H 6.487424 8.717775 8.630203 13.626597 9.850525 44 H 3.344542 5.071137 4.942029 9.817034 6.063119 45 H 2.570087 3.922086 3.504007 8.052594 4.427754 46 H 2.756714 4.791865 4.175190 8.555650 5.069997 47 H 2.695436 4.495000 4.396461 9.427646 5.581929 48 H 3.437629 5.711863 5.399783 10.230804 6.521907 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039271 9.088219 9.051436 7.958897 6.743572 27 C 8.741865 9.660664 9.427676 8.221707 7.128731 28 C 10.123740 11.046653 10.796261 9.572093 8.499419 29 C 10.855955 11.877915 11.756395 10.590663 9.437919 30 C 10.305157 11.424357 11.464032 10.394452 9.156276 31 C 8.941881 10.082109 10.177186 9.156381 7.889046 32 H 8.037886 8.492159 8.202396 7.416426 6.900902 33 H 9.087132 10.060660 10.124567 9.229530 8.163871 34 H 5.159286 6.045118 5.876338 4.760262 3.578615 35 H 6.797744 8.069430 8.394876 7.546075 6.169950 36 H 2.925078 4.245384 5.260858 5.279034 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330697 9.134859 8.768147 7.507078 6.515304 42 H 11.935343 12.947756 12.800227 11.615185 10.482589 43 H 11.012039 12.183276 12.308775 11.288449 10.018295 44 H 7.008971 8.169720 8.489822 7.733222 6.498546 45 H 5.362471 6.454203 6.740731 6.028557 4.845878 46 H 6.426902 7.412575 7.281968 6.126572 4.895094 47 H 6.781601 7.935101 8.076618 7.110937 5.798685 48 H 7.826554 8.927478 8.917211 7.806506 6.524555 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469484 6.254173 7.026243 7.080640 33 H 3.040263 3.527265 3.895293 3.877559 3.430224 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064977 36 H 7.287529 8.327889 9.606348 10.008033 9.165500 37 H 8.326434 9.167711 10.531457 11.147445 10.472962 38 H 10.061843 10.679257 12.065399 12.865178 12.364998 39 H 8.196422 8.277187 9.579703 10.692808 10.636767 40 H 5.934619 6.204049 7.555313 8.545883 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965440 4.031948 45 H 3.457133 4.471222 5.688211 6.113002 5.416577 46 H 3.348271 3.695836 4.802790 5.519158 5.292181 47 H 4.008166 4.731923 5.658272 5.991891 5.437159 48 H 2.668164 3.178418 3.940007 4.283141 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950613 4.913429 0.000000 35 H 2.795593 7.125433 4.725417 3.519429 0.000000 36 H 7.804272 8.852324 8.521411 5.292211 5.201298 37 H 9.091325 8.502506 9.252849 5.688029 6.804483 38 H 11.009255 9.259773 10.901150 7.068924 8.938571 39 H 9.471123 7.452632 9.514650 5.040299 8.089227 40 H 7.146255 6.508766 7.576434 2.788255 5.628598 41 H 3.371775 5.127277 4.112871 3.184807 4.515875 42 H 3.388295 7.785673 4.639521 6.936893 6.027646 43 H 2.134419 7.874705 3.947426 6.557148 4.532980 44 H 2.797413 5.164552 2.698688 3.628765 2.582692 45 H 4.098318 4.601374 3.800509 2.523077 3.094028 46 H 4.289815 7.314887 6.172595 2.630115 3.062831 47 H 4.443120 8.542949 6.760334 3.901388 2.515377 48 H 3.113498 7.776572 5.645936 3.730015 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305723 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293391 4.959748 4.301510 0.000000 40 H 4.752451 4.297735 4.959514 2.479668 0.000000 41 H 8.259629 8.869289 10.176457 7.457793 5.543082 42 H 11.070241 12.230541 13.939318 11.678433 9.571261 43 H 9.653212 11.094021 13.090615 11.585112 9.263781 44 H 5.957521 7.007676 8.972116 8.261993 6.071052 45 H 4.828200 5.471342 7.275506 6.600896 4.537658 46 H 5.804935 6.862505 8.440003 6.354723 4.010046 47 H 5.388602 6.970171 8.868769 7.527622 5.132675 48 H 6.710717 8.106133 9.919340 8.072257 5.681545 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962651 4.503877 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524318 6.482464 6.128961 4.755611 4.375893 47 H 4.897002 6.912707 6.021865 4.917776 4.847730 48 H 3.518098 5.185989 4.624884 4.443372 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116962321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 0.000010 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000154 -0.000003259 -0.000001412 2 9 -0.000000963 -0.000001409 -0.000000308 3 9 0.000001260 0.000003262 0.000001030 4 8 0.000000529 0.000000915 0.000000252 5 7 -0.000002266 0.000001058 0.000000986 6 7 -0.000002084 0.000001362 0.000001425 7 7 -0.000003392 0.000002383 0.000002104 8 7 0.000000779 -0.000000952 -0.000000620 9 7 0.000001174 0.000001263 0.000000097 10 6 -0.000002870 0.000002417 0.000001872 11 6 -0.000002569 0.000001318 0.000001267 12 6 -0.000001469 -0.000000342 0.000000350 13 6 -0.000000137 0.000000039 0.000000029 14 6 0.000000664 -0.000001149 -0.000000710 15 6 0.000002056 -0.000000871 -0.000000989 16 6 0.000000227 -0.000001687 -0.000000942 17 6 0.000000014 -0.000002977 -0.000001347 18 6 0.000000409 -0.000001699 -0.000000810 19 6 0.000001459 0.000000484 0.000000280 20 6 0.000000597 -0.000001087 -0.000000540 21 6 0.000000048 -0.000001659 -0.000000879 22 6 0.000000045 -0.000001026 -0.000000524 23 6 0.000000836 0.000000170 -0.000000344 24 6 0.000001468 0.000000766 -0.000000336 25 6 0.000001206 0.000000162 -0.000000358 26 6 0.000000025 0.000000580 0.000000131 27 6 0.000000638 0.000001663 0.000000534 28 6 0.000000684 0.000002097 0.000000752 29 6 0.000000171 0.000001423 0.000000543 30 6 -0.000000361 0.000000186 0.000000275 31 6 -0.000000485 -0.000000185 0.000000042 32 1 -0.000003074 0.000003173 0.000002346 33 1 -0.000002738 0.000000937 0.000001313 34 1 0.000000541 0.000000618 0.000000131 35 1 0.000000174 -0.000001881 -0.000000893 36 1 -0.000000001 -0.000003702 -0.000001623 37 1 -0.000000406 -0.000002650 -0.000001024 38 1 -0.000000103 -0.000001618 -0.000000591 39 1 0.000001990 0.000001669 0.000000160 40 1 0.000001639 0.000000630 -0.000000244 41 1 0.000001004 0.000002265 0.000000696 42 1 0.000000290 0.000001782 0.000000686 43 1 -0.000000761 -0.000000384 0.000000074 44 1 -0.000002021 -0.000000955 0.000000149 45 1 -0.000001653 -0.000000632 0.000000297 46 1 0.000002522 -0.000000182 -0.000000848 47 1 0.000002540 -0.000001722 -0.000001535 48 1 0.000002208 -0.000000594 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000088 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= -2.41D-11 DEPred=-5.44D-11 R= 4.43D-01 Trust test= 4.43D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.57231514D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54495 0.45505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 0.00000 -0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 -0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64740 R34 2.64622 0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 -0.00000 2.61999 R46 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 -0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 0.00000 -0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15242 0.00000 -0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 -0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 0.00000 0.00000 -0.00000 0.00000 1.92759 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A36 1.90005 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.458886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.944552 6.662025 2 9 0 -2.015796 10.801305 2.890788 3 9 0 2.345718 9.537551 -0.061208 4 8 0 1.107298 8.410609 4.436685 5 7 0 1.135675 11.166816 5.059074 6 7 0 2.180031 10.896443 5.867473 7 7 0 2.709503 12.546055 4.417486 8 7 0 -0.482225 7.355804 6.490060 9 7 0 3.711476 4.228922 12.043227 10 6 0 3.096627 11.747694 5.447574 11 6 0 1.470282 12.146263 4.199445 12 6 0 -0.086458 10.391509 5.136537 13 6 0 -0.045271 9.172127 4.180290 14 6 0 -1.329647 8.305979 4.364294 15 6 0 -1.301562 7.077280 3.445352 16 6 0 -1.462149 7.859048 5.796980 17 6 0 -2.194871 7.254556 8.033979 18 6 0 -0.875723 7.013198 7.768934 19 6 0 2.937669 4.701898 11.323432 20 6 0 0.107753 6.425905 8.697055 21 6 0 -0.142645 6.375302 10.074508 22 6 0 0.779762 5.807951 10.939361 23 6 0 1.975784 5.288845 10.429608 24 6 0 2.242310 5.341872 9.057291 25 6 0 1.310357 5.908302 8.200337 26 6 0 0.058542 9.665423 2.742075 27 6 0 1.172706 9.356773 1.962729 28 6 0 1.261817 9.847908 0.669261 29 6 0 0.281011 10.645963 0.102858 30 6 0 -0.835391 10.960070 0.871447 31 6 0 -0.924253 10.467963 2.162713 32 1 0 4.075279 11.798928 5.903068 33 1 0 0.787119 12.529966 3.453959 34 1 0 0.980995 7.981505 5.302106 35 1 0 -2.195649 8.925378 4.117024 36 1 0 -2.751501 7.049336 8.936257 37 1 0 -1.056535 6.797027 10.478906 38 1 0 0.584892 5.771864 12.005116 39 1 0 3.171431 4.938614 8.670675 40 1 0 1.506016 5.947068 7.135043 41 1 0 1.964442 8.741279 2.369774 42 1 0 0.393632 11.009112 -0.911515 43 1 0 -1.635846 11.580377 0.485837 44 1 0 -0.933724 11.037850 4.901443 45 1 0 -0.172709 10.050770 6.169873 46 1 0 -0.412679 6.478409 3.654103 47 1 0 -2.188574 6.461752 3.609460 48 1 0 -1.281133 7.383887 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825011 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662384 4.225984 4.799451 0.000000 5 N 5.454607 3.842763 5.507812 2.825747 0.000000 6 N 5.983077 5.145354 6.084677 3.062234 1.348069 7 N 7.641380 5.263403 5.407600 4.435013 2.188806 8 N 2.555611 5.213260 7.461662 2.802775 4.380540 9 N 9.344184 12.639818 13.287745 9.062435 10.175829 10 C 7.256693 5.793935 5.982915 4.014407 2.081751 11 C 6.585888 3.959069 5.071975 3.760738 1.345452 12 C 4.073085 2.988924 5.801834 2.416363 1.449383 13 C 4.022427 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978032 5.883039 2.440264 3.839911 15 C 3.722901 3.832237 5.625971 2.926280 5.026781 16 C 1.734530 4.172452 7.185790 2.959168 4.270190 17 C 1.717148 6.250113 9.558299 5.018098 5.937034 18 C 2.539683 6.280592 8.835223 4.121773 5.351785 19 C 8.189206 11.526017 12.383213 8.033186 9.180660 20 C 3.984725 7.574056 9.560230 4.805090 6.063642 21 C 4.697105 8.643149 10.905251 6.122897 7.053175 22 C 6.072068 9.875640 11.720693 7.011840 7.963786 23 C 6.755772 10.156462 11.324556 6.812841 8.006182 24 C 6.293487 9.271604 10.038000 5.661749 7.151248 25 C 4.977501 7.949597 9.082761 4.524141 6.127807 26 C 5.240036 2.369646 3.620210 2.355026 2.963592 27 C 6.417398 3.621397 2.346265 2.649521 3.586778 28 C 7.575372 4.072701 1.343409 4.035244 4.585399 29 C 7.800309 3.615524 2.349150 4.945868 5.056265 30 C 6.866692 2.344419 3.607334 4.794238 4.632932 31 C 5.546934 1.353764 4.062536 3.678431 3.622238 32 H 8.060496 6.868062 6.608918 4.737076 3.123005 33 H 6.736628 3.340922 4.872389 4.247042 2.134493 34 H 4.172165 4.769328 5.748816 0.974185 3.198311 35 H 2.833389 2.248356 6.201322 3.358069 4.124223 36 H 2.453230 7.153057 10.636128 6.081902 6.862676 37 H 4.418207 8.633305 11.409636 6.617723 7.299001 38 H 6.771835 10.729857 12.762331 8.032250 8.812285 39 H 7.120627 9.730651 9.903424 5.851672 7.481875 40 H 4.918035 7.347141 8.085956 3.675479 5.629615 41 H 6.583257 4.511924 2.586328 2.261893 3.715160 42 H 8.832778 4.506222 2.588272 5.988721 6.018590 43 H 7.288774 2.556385 4.508353 5.760336 5.363474 44 H 4.097155 2.295553 6.134618 3.359191 2.079397 45 H 3.530564 3.835710 6.740344 2.707856 2.047267 46 H 4.207379 4.673336 5.547129 2.579954 5.133469 47 H 3.480920 4.402053 6.595009 3.917284 5.940508 48 H 4.618716 3.530176 4.882203 3.304301 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473405 6.435946 0.000000 9 N 9.216349 11.328308 7.629035 0.000000 10 C 1.319505 1.359532 5.760527 10.020609 0.000000 11 C 2.201843 1.320244 5.657535 11.368032 2.088465 12 C 2.434379 3.602291 3.347262 10.005206 3.473905 13 C 3.282046 4.362159 2.970689 10.018692 4.255712 14 C 4.613881 5.856262 2.477870 10.049941 5.710587 15 C 5.707378 6.851364 3.165301 10.352156 6.720546 16 C 4.743017 6.424462 1.301486 8.885933 6.002174 17 C 6.090719 8.070432 2.308050 7.753287 7.407951 18 C 5.294599 7.395847 1.381209 6.860332 6.601798 19 C 8.289384 10.453466 6.488481 1.157837 9.175741 20 C 5.682128 7.908226 2.466498 5.386132 6.914762 21 C 6.598082 8.843915 3.731617 4.830843 7.795126 22 C 7.319669 9.573965 4.876960 3.508104 8.414757 23 C 7.231870 9.452568 5.082732 2.596118 8.233692 24 C 6.405628 8.581743 4.250846 3.508977 7.402329 25 C 5.574957 7.767068 2.869436 4.832544 6.698281 26 C 3.972938 4.258244 4.435556 11.375890 4.570070 27 C 4.316516 4.308027 5.219138 11.591231 4.643503 28 C 5.381817 4.839937 6.567646 12.920563 5.459670 29 C 6.074521 5.303201 7.225235 13.982807 6.140643 30 C 5.835846 5.258898 6.684629 13.812712 6.084576 31 C 4.852362 4.754645 5.348537 12.571402 5.347476 32 H 2.099454 2.151859 6.391929 9.753916 1.080675 33 H 3.230116 2.150396 6.131973 12.297752 3.149647 34 H 3.202217 4.960384 1.985888 8.184138 4.322181 35 H 5.108399 6.104105 3.321247 10.944199 6.143616 36 H 6.966899 8.969714 3.350733 7.705716 8.273215 37 H 6.967488 9.163797 4.068533 5.637037 8.189760 38 H 8.153309 10.391139 5.836390 3.486782 9.220668 39 H 6.658568 8.727895 4.893577 3.488469 7.533760 40 H 5.153381 7.237411 2.520644 5.648570 6.246988 41 H 4.114013 4.384582 4.988234 10.816154 4.448958 42 H 7.011319 6.010300 8.300427 14.993478 6.949079 43 H 6.632548 5.939062 7.431591 14.704115 6.858800 44 H 3.263232 3.972656 4.035470 10.906166 4.128664 45 H 2.518332 4.195766 2.731513 9.136579 3.753642 46 H 5.580338 6.866375 2.969395 9.614897 6.580056 47 H 6.621919 7.852567 3.465372 10.532071 7.697610 48 H 6.029987 6.830436 4.170232 11.310458 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755477 2.547806 1.560029 0.000000 15 C 5.826351 3.914166 2.550840 1.534583 0.000000 16 C 5.434287 2.956699 2.519008 1.506616 2.483365 17 C 7.215663 4.762463 4.811318 3.914166 4.678133 18 C 6.677825 4.354933 4.269542 3.670001 4.344975 19 C 10.407833 8.932787 8.938979 8.923508 9.256223 20 C 7.403207 5.333012 5.288318 4.936964 5.476389 21 C 8.391775 6.365268 6.524838 6.143536 6.766208 22 C 9.277795 7.445274 7.594959 7.343110 7.880563 23 C 9.278720 7.635877 7.630105 7.537705 7.919553 24 C 8.396096 6.803992 6.609767 6.600684 6.860359 25 C 7.412481 5.606881 5.352669 5.237720 5.549641 26 C 3.204919 2.506327 1.524001 2.531156 3.007152 27 C 3.587855 3.567805 2.536758 3.624011 3.676447 28 C 4.217593 4.697861 3.806900 4.769329 4.685507 29 C 4.521868 5.053484 4.347885 5.121482 5.139290 30 C 4.218856 4.367511 3.843107 4.414574 4.681705 31 C 3.563532 3.090530 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181407 6.616777 7.566026 33 H 1.081521 2.857831 3.534899 4.811598 5.839045 34 H 4.335951 2.641021 1.931133 2.514725 3.078185 35 H 4.880567 2.763627 2.165412 1.093049 2.160093 36 H 8.138765 5.719305 5.869339 4.950118 5.679185 37 H 8.627327 6.511702 6.807079 6.303968 7.043399 38 H 10.116589 8.304770 8.554928 8.274622 8.861850 39 H 8.650781 7.268977 6.959408 7.081226 7.203163 40 H 6.859229 5.126700 4.640912 4.613296 4.772179 41 H 3.896896 3.818956 2.739077 3.875386 3.820019 42 H 5.345484 6.098430 5.430804 6.173393 6.108623 43 H 4.874335 5.044107 4.688132 5.085063 5.398922 44 H 2.738726 1.091277 2.188683 2.812188 4.235755 45 H 3.312567 1.091479 2.178691 2.764583 4.187955 46 H 5.997291 4.197187 2.769111 2.164535 1.091942 47 H 6.785939 4.711034 3.502246 2.169954 1.092060 48 H 5.787808 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758550 2.487137 3.722536 1.400321 26 C 3.861079 6.236538 5.759901 10.323063 6.779283 27 C 4.887445 7.253963 6.587900 10.602156 7.421270 28 C 6.137512 8.538926 7.937885 11.949948 8.802695 29 C 6.574840 8.974092 8.561760 12.972703 9.575966 30 C 5.854061 8.178074 7.946996 12.753223 9.093311 31 C 4.505959 6.812652 6.585398 11.492637 7.752476 32 H 6.796838 8.031617 7.134219 9.002351 7.239958 33 H 5.689149 7.595972 7.198526 11.306286 8.075341 34 H 2.495766 4.251789 3.235778 7.130271 3.835116 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489000 1.079841 2.209636 6.601191 2.936191 37 H 4.817971 2.735472 2.724586 4.588732 2.160623 38 H 6.862046 5.069061 4.649682 2.673029 3.405687 39 H 6.185234 5.879300 4.636431 2.673537 3.405709 40 H 3.775723 4.026683 2.685356 4.598117 2.150420 41 H 4.926012 7.182858 6.340641 9.870753 6.988757 42 H 7.640074 10.040862 9.639958 13.998107 10.649513 43 H 6.487426 8.717780 8.630204 13.626591 9.850523 44 H 3.344548 5.071153 4.942033 9.817022 6.063116 45 H 2.570088 3.922097 3.504007 8.052580 4.427748 46 H 2.756714 4.791861 4.175194 8.555667 5.070007 47 H 2.695435 4.494991 4.396464 9.427662 5.581937 48 H 3.437629 5.711859 5.399785 10.230817 6.521913 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039275 9.088220 9.051431 7.958887 6.743562 27 C 8.741869 9.660666 9.427672 8.221696 7.128721 28 C 10.123743 11.046655 10.796258 9.572083 8.499410 29 C 10.855958 11.877917 11.756391 10.590653 9.437910 30 C 10.305160 11.424357 11.464028 10.394442 9.156267 31 C 8.941883 10.082109 10.177181 9.156371 7.889036 32 H 8.037879 8.492142 8.202354 7.416365 6.900849 33 H 9.087134 10.060655 10.124545 9.229496 8.163842 34 H 5.159290 6.045120 5.876333 4.760251 3.578602 35 H 6.797744 8.069430 8.394875 7.546073 6.169949 36 H 2.925076 4.245383 5.260860 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156413 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330701 9.134862 8.768144 7.507068 6.515294 42 H 11.935346 12.947758 12.800223 11.615176 10.482581 43 H 11.012042 12.183277 12.308770 11.288439 10.018286 44 H 7.008977 8.169721 8.489811 7.733203 6.498528 45 H 5.362475 6.454202 6.740718 6.028534 4.845855 46 H 6.426908 7.412585 7.281983 6.126592 4.895112 47 H 6.781603 7.935106 8.076632 7.110958 5.798704 48 H 7.826557 8.927485 8.917222 7.806521 6.524568 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469490 6.254182 7.026253 7.080648 33 H 3.040265 3.527265 3.895294 3.877562 3.430230 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969125 5.020736 4.064978 36 H 7.287533 8.327890 9.606349 10.008036 9.165505 37 H 8.326443 9.167720 10.531466 11.147453 10.472970 38 H 10.061847 10.679262 12.065405 12.865183 12.365002 39 H 8.196407 8.277171 9.579688 10.692794 10.636753 40 H 5.934602 6.204032 7.555298 8.545869 8.357333 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031945 45 H 3.457133 4.471223 5.688212 6.113002 5.416576 46 H 3.348268 3.695832 4.802785 5.519153 5.292178 47 H 4.008166 4.731921 5.658270 5.991889 5.437158 48 H 2.668164 3.178418 3.940005 4.283138 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974553 4.164679 0.000000 34 H 4.434888 4.950603 4.913424 0.000000 35 H 2.795595 7.125432 4.725422 3.519429 0.000000 36 H 7.804277 8.852332 8.521427 5.292213 5.201299 37 H 9.091333 8.502519 9.252866 5.688038 6.804484 38 H 11.009258 9.259767 10.901152 7.068929 8.938571 39 H 9.471108 7.452549 9.514604 5.040283 8.089225 40 H 7.146241 6.508696 7.576393 2.788232 5.628596 41 H 3.371775 5.127281 4.112869 3.184807 4.515875 42 H 3.388295 7.785684 4.639525 6.936893 6.027647 43 H 2.134419 7.874713 3.947433 6.557148 4.532982 44 H 2.797410 5.164552 2.698688 3.628763 2.582693 45 H 4.098317 4.601374 3.800509 2.523076 3.094024 46 H 4.289812 7.314884 6.172593 2.630121 3.062831 47 H 4.443120 8.542946 6.760336 3.901393 2.515378 48 H 3.113495 7.776573 5.645937 3.730021 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305718 0.000000 38 H 4.709708 2.464662 0.000000 39 H 6.293394 4.959748 4.301510 0.000000 40 H 4.752454 4.297735 4.959515 2.479667 0.000000 41 H 8.259630 8.869298 10.176463 7.457777 5.543064 42 H 11.070244 12.230549 13.939322 11.678419 9.571247 43 H 9.653218 11.094029 13.090619 11.585098 9.263768 44 H 5.957540 7.007693 8.972122 8.261966 6.071026 45 H 4.828214 5.471358 7.275511 6.600865 4.537625 46 H 5.804929 6.862507 8.440011 6.354747 4.010070 47 H 5.388590 6.970165 8.868771 7.527648 5.132702 48 H 6.710711 8.106134 9.919345 8.072275 5.681562 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962649 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524313 6.482459 6.128958 4.755612 4.375894 47 H 4.897000 6.912705 6.021865 4.917778 4.847729 48 H 3.518099 5.185986 4.624881 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118979612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000007 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2428 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000003127 -0.000001438 2 9 -0.000001068 -0.000001390 -0.000000282 3 9 0.000001245 0.000003282 0.000001060 4 8 0.000000449 0.000000918 0.000000290 5 7 -0.000002265 0.000000817 0.000001236 6 7 -0.000002381 0.000001541 0.000001215 7 7 -0.000003030 0.000002604 0.000002140 8 7 0.000000554 -0.000001034 -0.000000522 9 7 0.000001249 0.000001188 0.000000149 10 6 -0.000002858 0.000002363 0.000001858 11 6 -0.000002721 0.000001040 0.000001329 12 6 -0.000001374 -0.000000258 0.000000420 13 6 -0.000000026 0.000000114 0.000000085 14 6 0.000000650 -0.000001200 -0.000000747 15 6 0.000002063 -0.000000906 -0.000001018 16 6 0.000000426 -0.000001793 -0.000000842 17 6 0.000000095 -0.000002994 -0.000001249 18 6 0.000000550 -0.000001616 -0.000001116 19 6 0.000001090 0.000000734 -0.000000050 20 6 0.000000580 -0.000001076 -0.000000590 21 6 0.000000128 -0.000001634 -0.000000810 22 6 0.000000336 -0.000001106 -0.000000547 23 6 0.000000877 0.000000118 -0.000000194 24 6 0.000001386 0.000000705 -0.000000163 25 6 0.000001237 0.000000080 -0.000000342 26 6 0.000000093 0.000000492 0.000000227 27 6 0.000000636 0.000001686 0.000000528 28 6 0.000000668 0.000002116 0.000000710 29 6 0.000000191 0.000001406 0.000000552 30 6 -0.000000348 0.000000207 0.000000147 31 6 -0.000000405 -0.000000232 0.000000031 32 1 -0.000003072 0.000003206 0.000002341 33 1 -0.000002783 0.000000979 0.000001213 34 1 0.000000559 0.000000648 0.000000059 35 1 0.000000148 -0.000001886 -0.000000892 36 1 -0.000000039 -0.000003698 -0.000001573 37 1 -0.000000423 -0.000002563 -0.000001006 38 1 -0.000000083 -0.000001545 -0.000000657 39 1 0.000001919 0.000001618 0.000000150 40 1 0.000001601 0.000000575 -0.000000224 41 1 0.000000998 0.000002293 0.000000702 42 1 0.000000280 0.000001773 0.000000705 43 1 -0.000000783 -0.000000393 0.000000072 44 1 -0.000001997 -0.000000983 0.000000179 45 1 -0.000001655 -0.000000578 0.000000198 46 1 0.000002503 -0.000000164 -0.000000850 47 1 0.000002539 -0.000001724 -0.000001541 48 1 0.000002208 -0.000000602 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000044 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= -1.50D-11 DEPred=-2.46D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.54234073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 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0.00000 0.00000 -1.04042 D48 -0.02231 -0.00000 0.00000 -0.00000 -0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 D51 -1.06238 -0.00000 0.00000 -0.00000 -0.00000 -1.06239 D52 -2.12405 -0.00000 0.00000 0.00000 0.00000 -2.12405 D53 1.04993 -0.00000 0.00000 -0.00000 -0.00000 1.04993 D54 1.01262 -0.00000 0.00000 0.00000 0.00000 1.01262 D55 3.10676 0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12024 0.00000 0.00000 0.00000 0.00000 -1.12023 D58 0.97389 0.00000 0.00000 0.00000 0.00000 0.97390 D59 3.06778 0.00000 0.00000 0.00000 0.00000 3.06779 D60 3.09432 -0.00000 0.00000 0.00000 0.00000 3.09432 D61 -1.09473 -0.00000 0.00000 0.00000 0.00000 -1.09473 D62 0.99915 -0.00000 0.00000 0.00000 0.00000 0.99916 D63 2.35142 -0.00000 0.00000 -0.00003 -0.00003 2.35139 D64 -0.81229 -0.00000 0.00000 -0.00002 -0.00002 -0.81231 D65 -1.79279 -0.00000 0.00000 -0.00003 -0.00003 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0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000029 0.000004 NO Predicted change in Energy=-1.585419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944586 6.662037 2 9 0 -2.015804 10.801289 2.890775 3 9 0 2.345734 9.537559 -0.061197 4 8 0 1.107304 8.410627 4.436696 5 7 0 1.135656 11.166834 5.059074 6 7 0 2.180012 10.896471 5.867478 7 7 0 2.709479 12.546079 4.417484 8 7 0 -0.482223 7.355797 6.490059 9 7 0 3.711464 4.228874 12.043210 10 6 0 3.096605 11.747724 5.447576 11 6 0 1.470261 12.146277 4.199440 12 6 0 -0.086471 10.391519 5.136535 13 6 0 -0.045270 9.172134 4.180293 14 6 0 -1.329640 8.305975 4.364294 15 6 0 -1.301539 7.077272 3.445359 16 6 0 -1.462144 7.859051 5.796982 17 6 0 -2.194860 7.254585 8.033991 18 6 0 -0.875718 7.013206 7.768938 19 6 0 2.937660 4.701861 11.323420 20 6 0 0.107755 6.425902 8.697055 21 6 0 -0.142624 6.375331 10.074512 22 6 0 0.779779 5.807969 10.939362 23 6 0 1.975778 5.288820 10.429600 24 6 0 2.242286 5.341814 9.057278 25 6 0 1.310336 5.908255 8.200328 26 6 0 0.058545 9.665424 2.742076 27 6 0 1.172715 9.356781 1.962736 28 6 0 1.261827 9.847910 0.669266 29 6 0 0.281017 10.645954 0.102855 30 6 0 -0.835392 10.960055 0.871438 31 6 0 -0.924254 10.467953 2.162706 32 1 0 4.075255 11.798965 5.903073 33 1 0 0.787099 12.529973 3.453950 34 1 0 0.980999 7.981518 5.302114 35 1 0 -2.195646 8.925365 4.117017 36 1 0 -2.751487 7.049377 8.936273 37 1 0 -1.056496 6.797091 10.478917 38 1 0 0.584924 5.771907 12.005121 39 1 0 3.171390 4.938523 8.670656 40 1 0 1.505980 5.946998 7.135030 41 1 0 1.964454 8.741296 2.369788 42 1 0 0.393639 11.009099 -0.911519 43 1 0 -1.635850 11.580352 0.485822 44 1 0 -0.933741 11.037852 4.901434 45 1 0 -0.172725 10.050784 6.169873 46 1 0 -0.412652 6.478410 3.654120 47 1 0 -2.188546 6.461737 3.609465 48 1 0 -1.281104 7.383873 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824997 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454578 3.842766 5.507813 2.825746 0.000000 6 N 5.983048 5.145356 6.084676 3.062231 1.348069 7 N 7.641351 5.263405 5.407595 4.435008 2.188806 8 N 2.555611 5.213265 7.461660 2.802777 4.380554 9 N 9.344183 12.639830 13.287739 9.062437 10.175865 10 C 7.256664 5.793936 5.982910 4.014401 2.081751 11 C 6.585860 3.959072 5.071970 3.760733 1.345452 12 C 4.073059 2.988926 5.801834 2.416363 1.449382 13 C 4.022416 2.863566 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883039 2.440264 3.839911 15 C 3.722920 3.832237 5.625971 2.926278 5.026780 16 C 1.734530 4.172450 7.185790 2.959168 4.270188 17 C 1.717148 6.250107 9.558296 5.018092 5.937016 18 C 2.539682 6.280592 8.835220 4.121770 5.351786 19 C 8.189205 11.526029 12.383208 8.033188 9.180693 20 C 3.984725 7.574061 9.560226 4.805089 6.063656 21 C 4.697106 8.643147 10.905238 6.122885 7.053164 22 C 6.072068 9.875641 11.720680 7.011830 7.963785 23 C 6.755771 10.156472 11.324552 6.812842 8.006211 24 C 6.293485 9.271621 10.038006 5.661764 7.151302 25 C 4.977499 7.949613 9.082769 4.524158 6.127858 26 C 5.240028 2.369647 3.620210 2.355026 2.963593 27 C 6.417393 3.621397 2.346265 2.649521 3.586778 28 C 7.575369 4.072701 1.343409 4.035244 4.585401 29 C 7.800304 3.615524 2.349150 4.945868 5.056267 30 C 6.866685 2.344419 3.607334 4.794238 4.632935 31 C 5.546925 1.353765 4.062536 3.678430 3.622239 32 H 8.060467 6.868063 6.608912 4.737070 3.123005 33 H 6.736603 3.340925 4.872386 4.247039 2.134494 34 H 4.172158 4.769329 5.748815 0.974185 3.198317 35 H 2.833388 2.248356 6.201321 3.358069 4.124225 36 H 2.453231 7.153050 10.636126 6.081896 6.862653 37 H 4.418209 8.633294 11.409615 6.617700 7.298964 38 H 6.771837 10.729854 12.762312 8.032233 8.812270 39 H 7.120625 9.730674 9.903438 5.851698 7.481951 40 H 4.918031 7.347163 8.085975 3.675516 5.629691 41 H 6.583254 4.511924 2.586329 2.261893 3.715159 42 H 8.832773 4.506222 2.588271 5.988721 6.018592 43 H 7.288765 2.556385 4.508353 5.760335 5.363477 44 H 4.097126 2.295555 6.134618 3.359190 2.079397 45 H 3.530532 3.835711 6.740346 2.707858 2.047267 46 H 4.207396 4.673337 5.547131 2.579952 5.133467 47 H 3.480950 4.402053 6.595008 3.917283 5.940507 48 H 4.618734 3.530179 4.882201 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473418 6.435958 0.000000 9 N 9.216391 11.328352 7.629034 0.000000 10 C 1.319505 1.359532 5.760538 10.020656 0.000000 11 C 2.201843 1.320244 5.657546 11.368069 2.088464 12 C 2.434378 3.602291 3.347276 10.005232 3.473904 13 C 3.282044 4.362157 2.970694 10.018699 4.255708 14 C 4.613880 5.856261 2.477868 10.049937 5.710585 15 C 5.707375 6.851360 3.165288 10.352130 6.720540 16 C 4.743015 6.424460 1.301486 8.885931 6.002171 17 C 6.090700 8.070414 2.308050 7.753286 7.407931 18 C 5.294599 7.395847 1.381209 6.860332 6.601797 19 C 8.289423 10.453505 6.488479 1.157837 9.175783 20 C 5.682142 7.908240 2.466498 5.386131 6.914776 21 C 6.598067 8.843901 3.731615 4.830843 7.795110 22 C 7.319667 9.573963 4.876958 3.508105 8.414754 23 C 7.231903 9.452601 5.082731 2.596118 8.233727 24 C 6.405694 8.581805 4.250846 3.508976 7.402397 25 C 5.575018 7.767124 2.869437 4.832544 6.698342 26 C 3.972937 4.258240 4.435559 11.375895 4.570066 27 C 4.316514 4.308022 5.219138 11.591230 4.643497 28 C 5.381816 4.839933 6.567645 12.920561 5.459666 29 C 6.074521 5.303200 7.225236 13.982809 6.140641 30 C 5.835847 5.258899 6.684631 13.812718 6.084575 31 C 4.852363 4.754645 5.348540 12.571410 5.347476 32 H 2.099454 2.151859 6.391940 9.753968 1.080675 33 H 3.230116 2.150396 6.131984 12.297786 3.149647 34 H 3.202221 4.960386 1.985889 8.184140 4.322182 35 H 5.108400 6.104105 3.321248 10.944200 6.143616 36 H 6.966873 8.969690 3.350734 7.705714 8.273189 37 H 6.967443 9.163754 4.068529 5.637038 8.189713 38 H 8.153289 10.391120 5.836388 3.486783 9.220647 39 H 6.658662 8.727986 4.893578 3.488468 7.533860 40 H 5.153474 7.237495 2.520646 5.648570 6.247080 41 H 4.114010 4.384574 4.988233 10.816149 4.448949 42 H 7.011320 6.010299 8.300428 14.993479 6.949078 43 H 6.632550 5.939064 7.431593 14.704123 6.858801 44 H 3.263232 3.972657 4.035484 10.906195 4.128665 45 H 2.518333 4.195767 2.731531 9.136611 3.753643 46 H 5.580334 6.866370 2.969377 9.614863 6.580049 47 H 6.621917 7.852564 3.465357 10.532039 7.697605 48 H 6.029984 6.830431 4.170221 11.310431 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956698 2.519007 1.506616 2.483365 17 C 7.215646 4.762448 4.811311 3.914167 4.678141 18 C 6.677825 4.354934 4.269541 3.669999 4.344969 19 C 10.407867 8.932812 8.938986 8.923504 9.256199 20 C 7.403219 5.333024 5.288321 4.936962 5.476376 21 C 8.391763 6.365260 6.524829 6.143532 6.766201 22 C 9.277795 7.445275 7.594954 7.343106 7.880551 23 C 9.278748 7.635899 7.630111 7.537702 7.919532 24 C 8.396150 6.804032 6.609784 6.600682 6.860330 25 C 7.412530 5.606920 5.352686 5.237718 5.549614 26 C 3.204915 2.506327 1.524002 2.531156 3.007153 27 C 3.587850 3.567805 2.536758 3.624011 3.676447 28 C 4.217589 4.697862 3.806900 4.769329 4.685507 29 C 4.521866 5.053485 4.347886 5.121482 5.139290 30 C 4.218857 4.367513 3.843107 4.414574 4.681705 31 C 3.563532 3.090531 2.553903 3.112150 3.644758 32 H 3.131930 4.459646 5.181403 6.616774 7.566019 33 H 1.081521 2.857832 3.534898 4.811597 5.839044 34 H 4.335953 2.641026 1.931134 2.514723 3.078178 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138744 5.719286 5.869331 4.950119 5.679195 37 H 8.627290 6.511674 6.807060 6.303963 7.043399 38 H 10.116574 8.304761 8.554918 8.274617 8.861842 39 H 8.650857 7.269032 6.959434 7.081225 7.203128 40 H 6.859303 5.126759 4.640943 4.613295 4.772143 41 H 3.896889 3.818955 2.739077 3.875386 3.820018 42 H 5.345483 6.098432 5.430804 6.173392 6.108623 43 H 4.874337 5.044109 4.688132 5.085062 5.398922 44 H 2.738727 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997288 4.197187 2.769111 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539748 4.939036 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487136 3.722536 1.400321 26 C 3.861079 6.236533 5.759899 10.323067 6.779284 27 C 4.887445 7.253959 6.587897 10.602156 7.421269 28 C 6.137512 8.538922 7.937883 11.949947 8.802694 29 C 6.574839 8.974088 8.561758 12.972704 9.575966 30 C 5.854060 8.178070 7.946995 12.753228 9.093313 31 C 4.505958 6.812647 6.585398 11.492644 7.752479 32 H 6.796835 8.031597 7.134218 9.002398 7.239972 33 H 5.689148 7.595958 7.198527 11.306317 8.075354 34 H 2.495764 4.251783 3.235775 7.130273 3.835116 35 H 2.120692 4.258426 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735477 2.724587 4.588732 2.160623 38 H 6.862044 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026678 2.685354 4.598117 2.150420 41 H 4.926012 7.182855 6.340638 9.870749 6.988754 42 H 7.640073 10.040859 9.639956 13.998108 10.649512 43 H 6.487424 8.717775 8.630203 13.626598 9.850526 44 H 3.344547 5.071139 4.942036 9.817048 6.063129 45 H 2.570086 3.922078 3.504010 8.052610 4.427764 46 H 2.756713 4.791867 4.175185 8.555634 5.069988 47 H 2.695436 4.495005 4.396458 9.427632 5.581922 48 H 3.437629 5.711866 5.399780 10.230792 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039266 9.088214 9.051435 7.958901 6.743576 27 C 8.741857 9.660656 9.427672 8.221707 7.128732 28 C 10.123732 11.046645 10.796257 9.572092 8.499420 29 C 10.855949 11.877910 11.756392 10.590664 9.437921 30 C 10.305154 11.424354 11.464032 10.394455 9.156279 31 C 8.941878 10.082107 10.177187 9.156385 7.889050 32 H 8.037861 8.492137 8.202392 7.416440 6.900914 33 H 9.087125 10.060656 10.124572 9.229544 8.163886 34 H 5.159278 6.045111 5.876335 4.760266 3.578620 35 H 6.797744 8.069430 8.394876 7.546075 6.169951 36 H 2.925080 4.245386 5.260857 5.279031 4.282777 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330687 9.134849 8.768141 7.507076 6.515304 42 H 11.935337 12.947750 12.800224 11.615185 10.482590 43 H 11.012037 12.183275 12.308776 11.288452 10.018299 44 H 7.008974 8.169725 8.489835 7.733242 6.498565 45 H 5.362469 6.454206 6.740746 6.028581 4.845902 46 H 6.426895 7.412566 7.281954 6.126554 4.895077 47 H 6.781600 7.935096 8.076606 7.110918 5.798667 48 H 7.826550 8.927472 8.917201 7.806492 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469484 6.254177 7.026251 7.080648 33 H 3.040263 3.527261 3.895291 3.877562 3.430232 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021555 4.969124 5.020735 4.064977 36 H 7.287528 8.327886 9.606346 10.008032 9.165500 37 H 8.326425 9.167700 10.531447 11.147436 10.472955 38 H 10.061836 10.679247 12.065389 12.865171 12.364994 39 H 8.196429 8.277190 9.579705 10.692812 10.636773 40 H 5.934628 6.204056 7.555318 8.545888 8.357353 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348270 3.695834 4.802787 5.519155 5.292180 47 H 4.008166 4.731921 5.658269 5.991888 5.437157 48 H 2.668164 3.178416 3.940004 4.283138 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974554 4.164679 0.000000 34 H 4.434888 4.950603 4.913426 0.000000 35 H 2.795594 7.125431 4.725424 3.519429 0.000000 36 H 7.804272 8.852304 8.521408 5.292206 5.201300 37 H 9.091319 8.502467 9.252834 5.688017 6.804482 38 H 11.009251 9.259742 10.901140 7.068915 8.938571 39 H 9.471130 7.452660 9.514672 5.040307 8.089228 40 H 7.146263 6.508794 7.576457 2.788271 5.628598 41 H 3.371774 5.127272 4.112864 3.184805 4.515875 42 H 3.388295 7.785682 4.639525 6.936892 6.027646 43 H 2.134418 7.874714 3.947436 6.557148 4.532980 44 H 2.797411 5.164553 2.698689 3.628768 2.582696 45 H 4.098318 4.601375 3.800510 2.523083 3.094025 46 H 4.289814 7.314876 6.172592 2.630111 3.062831 47 H 4.443119 8.542941 6.760336 3.901386 2.515377 48 H 3.113497 7.776566 5.645936 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305730 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869275 10.176444 7.457795 5.543089 42 H 11.070240 12.230532 13.939310 11.678436 9.571265 43 H 9.653212 11.094016 13.090612 11.585118 9.263787 44 H 5.957522 7.007670 8.972118 8.262019 6.071078 45 H 4.828191 5.471328 7.275503 6.600927 4.537692 46 H 5.804937 6.862503 8.439996 6.354702 4.010023 47 H 5.388609 6.970177 8.868768 7.527598 5.132649 48 H 6.710721 8.106133 9.919336 8.072240 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962649 4.503875 0.000000 45 H 4.552246 7.168350 6.065373 1.778309 0.000000 46 H 3.524315 6.482461 6.128960 4.755612 4.375893 47 H 4.896999 6.912704 6.021864 4.917779 4.847729 48 H 3.518096 5.185986 4.624882 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118624830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1455 580. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2084 343. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000119 -0.000003396 -0.000001428 2 9 -0.000000873 -0.000001420 -0.000000329 3 9 0.000001285 0.000003259 0.000001019 4 8 0.000000581 0.000001010 0.000000125 5 7 -0.000001864 0.000000866 0.000000952 6 7 -0.000002059 0.000001239 0.000001233 7 7 -0.000003133 0.000001901 0.000001712 8 7 0.000000680 -0.000000947 -0.000000680 9 7 0.000001215 0.000001243 0.000000140 10 6 -0.000003128 0.000002832 0.000002321 11 6 -0.000002740 0.000001797 0.000001541 12 6 -0.000001762 -0.000000368 0.000000334 13 6 -0.000000119 -0.000000038 -0.000000126 14 6 0.000000551 -0.000001247 -0.000000696 15 6 0.000002115 -0.000000828 -0.000000995 16 6 0.000000440 -0.000001501 -0.000001010 17 6 0.000000063 -0.000002858 -0.000001417 18 6 0.000000281 -0.000001779 -0.000000634 19 6 0.000001011 0.000000753 -0.000000121 20 6 0.000000669 -0.000001108 -0.000000609 21 6 0.000000089 -0.000001710 -0.000000743 22 6 0.000000412 -0.000001167 -0.000000662 23 6 0.000000991 0.000000086 -0.000000293 24 6 0.000001501 0.000000663 0.000000218 25 6 0.000001231 0.000000177 -0.000000316 26 6 -0.000000102 0.000000546 0.000000210 27 6 0.000000688 0.000001691 0.000000467 28 6 0.000000678 0.000002096 0.000000850 29 6 0.000000207 0.000001408 0.000000517 30 6 -0.000000376 0.000000199 0.000000276 31 6 -0.000000583 -0.000000148 0.000000144 32 1 -0.000003087 0.000003170 0.000002294 33 1 -0.000002767 0.000000876 0.000001286 34 1 0.000000508 0.000000538 0.000000260 35 1 0.000000186 -0.000001826 -0.000000861 36 1 -0.000000007 -0.000003639 -0.000001662 37 1 -0.000000430 -0.000002632 -0.000001028 38 1 -0.000000125 -0.000001573 -0.000000660 39 1 0.000001882 0.000001693 0.000000125 40 1 0.000001638 0.000000606 -0.000000302 41 1 0.000001026 0.000002256 0.000000678 42 1 0.000000268 0.000001784 0.000000685 43 1 -0.000000738 -0.000000395 0.000000051 44 1 -0.000002068 -0.000000932 0.000000144 45 1 -0.000001561 -0.000000653 0.000000296 46 1 0.000002507 -0.000000197 -0.000000846 47 1 0.000002518 -0.000001736 -0.000001536 48 1 0.000002182 -0.000000590 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001388 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 0.000000077 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= 1.27D-11 DEPred=-1.59D-11 R=-8.03D-01 Trust test=-8.03D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.22991169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 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0.00000 -0.00787 D11 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07848 0.00000 0.00000 -0.00001 -0.00001 -3.07848 D13 0.07126 -0.00000 0.00000 -0.00001 -0.00001 0.07124 D14 -1.57554 0.00000 0.00000 -0.00000 -0.00000 -1.57554 D15 2.56947 0.00000 0.00000 -0.00000 -0.00000 2.56947 D16 0.51649 -0.00000 0.00000 -0.00001 -0.00001 0.51649 D17 1.48811 0.00000 0.00000 0.00000 0.00000 1.48811 D18 -0.65007 0.00000 0.00000 0.00001 0.00001 -0.65006 D19 -2.70305 -0.00000 0.00000 0.00000 0.00000 -2.70304 D20 -0.00323 -0.00000 0.00000 -0.00001 -0.00001 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00127 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00542 -0.00000 0.00000 -0.00001 -0.00001 0.00541 D25 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D26 -0.00658 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 0.00000 0.00000 0.00001 0.00001 -3.12775 D28 0.01251 0.00000 0.00000 0.00000 0.00000 0.01251 D29 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94356 0.00000 0.00000 0.00000 0.00000 0.94356 D31 3.07107 -0.00000 0.00000 0.00000 0.00000 3.07107 D32 -1.09656 0.00000 0.00000 0.00000 0.00000 -1.09656 D33 3.06495 -0.00000 0.00000 0.00000 0.00000 3.06496 D34 -1.09072 -0.00000 0.00000 0.00000 0.00000 -1.09072 D35 1.02483 -0.00000 0.00000 0.00000 0.00000 1.02483 D36 -1.11305 0.00000 0.00000 0.00000 0.00000 -1.11305 D37 1.01446 0.00000 0.00000 0.00000 0.00000 1.01447 D38 3.13001 0.00000 0.00000 0.00000 0.00000 3.13002 D39 -1.00749 0.00000 0.00000 -0.00000 -0.00000 -1.00749 D40 1.11561 0.00000 0.00000 -0.00000 -0.00000 1.11561 D41 -3.10291 0.00000 0.00000 -0.00000 -0.00000 -3.10291 D42 -3.12397 0.00000 0.00000 -0.00000 -0.00000 -3.12398 D43 -1.00088 0.00000 0.00000 -0.00000 -0.00000 -1.00088 D44 1.06379 0.00000 0.00000 -0.00000 -0.00000 1.06378 D45 1.05500 0.00000 0.00000 -0.00000 -0.00000 1.05500 D46 -3.10508 0.00000 0.00000 -0.00000 -0.00000 -3.10509 D47 -1.04042 0.00000 0.00000 -0.00000 -0.00000 -1.04042 D48 -0.02231 0.00000 0.00000 -0.00000 -0.00000 -0.02231 D49 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D50 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 D51 -1.06239 0.00000 0.00000 0.00000 0.00000 -1.06238 D52 -2.12405 0.00000 0.00000 -0.00000 -0.00000 -2.12405 D53 1.04993 0.00000 0.00000 0.00000 0.00000 1.04993 D54 1.01262 0.00000 0.00000 0.00000 0.00000 1.01262 D55 3.10676 0.00000 0.00000 0.00000 0.00000 3.10676 D56 -1.08254 0.00000 0.00000 0.00000 0.00000 -1.08254 D57 -1.12023 -0.00000 0.00000 -0.00000 -0.00000 -1.12024 D58 0.97390 -0.00000 0.00000 -0.00000 -0.00000 0.97389 D59 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D60 3.09432 0.00000 0.00000 -0.00000 -0.00000 3.09432 D61 -1.09473 0.00000 0.00000 -0.00000 -0.00000 -1.09473 D62 0.99916 0.00000 0.00000 -0.00000 -0.00000 0.99915 D63 2.35139 0.00000 0.00000 0.00005 0.00005 2.35144 D64 -0.81231 0.00000 0.00000 0.00004 0.00004 -0.81227 D65 -1.79282 0.00000 0.00000 0.00005 0.00005 -1.79277 D66 1.32666 0.00000 0.00000 0.00004 0.00004 1.32670 D67 0.28837 0.00000 0.00000 0.00005 0.00005 0.28842 D68 -2.87533 0.00000 0.00000 0.00004 0.00004 -2.87529 D69 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D70 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D71 3.10455 0.00000 0.00000 0.00000 0.00000 3.10455 D72 -0.02284 -0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86008 0.00000 0.00000 0.00003 0.00003 2.86011 D74 -0.28284 0.00000 0.00000 0.00003 0.00003 -0.28281 D75 -0.29638 0.00000 0.00000 0.00003 0.00003 -0.29635 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.12865 0.00000 0.00000 0.00000 0.00000 3.12865 D78 -0.03164 0.00000 0.00000 0.00000 0.00000 -0.03163 D79 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13208 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D82 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D83 0.00820 -0.00000 0.00000 -0.00000 -0.00000 0.00820 D84 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01611 -0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.099631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963150 7.944532 6.662018 2 9 0 -2.015792 10.801313 2.890797 3 9 0 2.345710 9.537551 -0.061213 4 8 0 1.107294 8.410598 4.436679 5 7 0 1.135687 11.166804 5.059071 6 7 0 2.180045 10.896428 5.867467 7 7 0 2.709517 12.546040 4.417480 8 7 0 -0.482227 7.355807 6.490061 9 7 0 3.711483 4.228953 12.043237 10 6 0 3.096640 11.747680 5.447569 11 6 0 1.470294 12.146251 4.199442 12 6 0 -0.086449 10.391503 5.136538 13 6 0 -0.045272 9.172122 4.180289 14 6 0 -1.329652 8.305981 4.364294 15 6 0 -1.301577 7.077285 3.445348 16 6 0 -1.462152 7.859046 5.796979 17 6 0 -2.194879 7.254536 8.033973 18 6 0 -0.875727 7.013192 7.768933 19 6 0 2.937675 4.701922 11.323440 20 6 0 0.107751 6.425906 8.697056 21 6 0 -0.142658 6.375282 10.074506 22 6 0 0.779751 5.807938 10.939361 23 6 0 1.975787 5.288860 10.429613 24 6 0 2.242324 5.341906 9.057300 25 6 0 1.310368 5.908328 8.200344 26 6 0 0.058540 9.665422 2.742075 27 6 0 1.172702 9.356770 1.962726 28 6 0 1.261812 9.847910 0.669259 29 6 0 0.281009 10.645971 0.102861 30 6 0 -0.835391 10.960080 0.871454 31 6 0 -0.924252 10.467968 2.162718 32 1 0 4.075293 11.798911 5.903061 33 1 0 0.787130 12.529955 3.453957 34 1 0 0.980993 7.981497 5.302102 35 1 0 -2.195650 8.925386 4.117030 36 1 0 -2.751511 7.049309 8.936247 37 1 0 -1.056560 6.796986 10.478901 38 1 0 0.584872 5.771837 12.005114 39 1 0 3.171455 4.938669 8.670687 40 1 0 1.506037 5.947110 7.135051 41 1 0 1.964435 8.741272 2.369767 42 1 0 0.393629 11.009123 -0.911511 43 1 0 -1.635843 11.580392 0.485848 44 1 0 -0.933713 11.037848 4.901447 45 1 0 -0.172697 10.050763 6.169875 46 1 0 -0.412697 6.478407 3.654094 47 1 0 -2.188593 6.461762 3.609456 48 1 0 -1.281149 7.383896 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825017 0.000000 3 F 8.713412 5.416102 0.000000 4 O 4.662389 4.225984 4.799451 0.000000 5 N 5.454626 3.842761 5.507806 2.825748 0.000000 6 N 5.983097 5.145353 6.084672 3.062237 1.348069 7 N 7.641399 5.263400 5.407592 4.435016 2.188806 8 N 2.555610 5.213256 7.461664 2.802774 4.380534 9 N 9.344185 12.639809 13.287749 9.062433 10.175809 10 C 7.256713 5.793933 5.982913 4.014413 2.081750 11 C 6.585906 3.959066 5.071967 3.760739 1.345452 12 C 4.073102 2.988923 5.801831 2.416363 1.449383 13 C 4.022434 2.863565 4.882691 1.405014 2.479048 14 C 2.842270 2.978031 5.883040 2.440264 3.839911 15 C 3.722890 3.832234 5.625974 2.926281 5.026781 16 C 1.734531 4.172451 7.185792 2.959169 4.270192 17 C 1.717148 6.250116 9.558302 5.018102 5.937049 18 C 2.539683 6.280591 8.835227 4.121776 5.351788 19 C 8.189207 11.526009 12.383217 8.033185 9.180642 20 C 3.984726 7.574052 9.560233 4.805091 6.063638 21 C 4.697105 8.643150 10.905261 6.122906 7.053186 22 C 6.072068 9.875638 11.720702 7.011847 7.963790 23 C 6.755773 10.156456 11.324560 6.812840 8.006168 24 C 6.293488 9.271593 10.037998 5.661740 7.151218 25 C 4.977503 7.949587 9.082759 4.524131 6.127779 26 C 5.240041 2.369646 3.620210 2.355026 2.963590 27 C 6.417401 3.621397 2.346265 2.649522 3.586774 28 C 7.575375 4.072701 1.343409 4.035244 4.585394 29 C 7.800312 3.615524 2.349150 4.945868 5.056259 30 C 6.866697 2.344419 3.607334 4.794238 4.632927 31 C 5.546939 1.353764 4.062536 3.678430 3.622234 32 H 8.060517 6.868060 6.608915 4.737083 3.123005 33 H 6.736643 3.340917 4.872378 4.247040 2.134493 34 H 4.172171 4.769327 5.748817 0.974185 3.198308 35 H 2.833389 2.248355 6.201324 3.358069 4.124222 36 H 2.453229 7.153061 10.636132 6.081908 6.862694 37 H 4.418206 8.633312 11.409651 6.617738 7.299029 38 H 6.771835 10.729859 12.762343 8.032260 8.812298 39 H 7.120629 9.730635 9.903416 5.851656 7.481831 40 H 4.918038 7.347127 8.085947 3.675457 5.629571 41 H 6.583260 4.511924 2.586328 2.261893 3.715157 42 H 8.832781 4.506222 2.588272 5.988721 6.018584 43 H 7.288779 2.556386 4.508353 5.760336 5.363469 44 H 4.097173 2.295552 6.134615 3.359191 2.079397 45 H 3.530587 3.835710 6.740342 2.707857 2.047267 46 H 4.207367 4.673334 5.547132 2.579956 5.133470 47 H 3.480902 4.402049 6.595013 3.917285 5.940508 48 H 4.618706 3.530173 4.882206 3.304301 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473400 6.435941 0.000000 9 N 9.216326 11.328286 7.629036 0.000000 10 C 1.319504 1.359532 5.760523 10.020585 0.000000 11 C 2.201843 1.320244 5.657529 11.368011 2.088464 12 C 2.434379 3.602291 3.347255 10.005189 3.473905 13 C 3.282047 4.362160 2.970687 10.018687 4.255715 14 C 4.613882 5.856262 2.477871 10.049944 5.710590 15 C 5.707381 6.851364 3.165310 10.352172 6.720550 16 C 4.743022 6.424465 1.301486 8.885934 6.002179 17 C 6.090737 8.070447 2.308049 7.753288 7.407968 18 C 5.294604 7.395851 1.381209 6.860333 6.601803 19 C 8.289364 10.453446 6.488481 1.157837 9.175720 20 C 5.682125 7.908223 2.466498 5.386132 6.914760 21 C 6.598097 8.843929 3.731619 4.830842 7.795143 22 C 7.319676 9.573972 4.876962 3.508104 8.414766 23 C 7.231854 9.452553 5.082733 2.596118 8.233677 24 C 6.405593 8.581710 4.250846 3.508977 7.402293 25 C 5.574925 7.767038 2.869435 4.832545 6.698250 26 C 3.972937 4.258242 4.435555 11.375887 4.570071 27 C 4.316513 4.308023 5.219139 11.591231 4.643503 28 C 5.381812 4.839929 6.567647 12.920563 5.459667 29 C 6.074516 5.303192 7.225236 13.982806 6.140639 30 C 5.835841 5.258891 6.684629 13.812707 6.084571 31 C 4.852360 4.754641 5.348536 12.571397 5.347474 32 H 2.099454 2.151859 6.391927 9.753891 1.080675 33 H 3.230116 2.150396 6.131966 12.297732 3.149647 34 H 3.202215 4.960383 1.985888 8.184135 4.322181 35 H 5.108399 6.104103 3.321246 10.944199 6.143616 36 H 6.966920 8.969734 3.350733 7.705718 8.273236 37 H 6.967522 9.163830 4.068535 5.637036 8.189795 38 H 8.153326 10.391157 5.836392 3.486781 9.220688 39 H 6.658515 8.727844 4.893576 3.488470 7.533705 40 H 5.153330 7.237364 2.520642 5.648570 6.246938 41 H 4.114011 4.384580 4.988236 10.816156 4.448960 42 H 7.011313 6.010290 8.300428 14.993477 6.949074 43 H 6.632543 5.939054 7.431590 14.704109 6.858795 44 H 3.263232 3.972655 4.035462 10.906148 4.128663 45 H 2.518331 4.195766 2.731505 9.136560 3.753641 46 H 5.580343 6.866378 2.969407 9.614917 6.580063 47 H 6.621922 7.852567 3.465384 10.532094 7.697614 48 H 6.029988 6.830434 4.170239 11.310474 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534583 0.000000 16 C 5.434289 2.956701 2.519009 1.506616 2.483365 17 C 7.215677 4.762474 4.811323 3.914166 4.678128 18 C 6.677827 4.354933 4.269544 3.670002 4.344979 19 C 10.407815 8.932772 8.938975 8.923510 9.256238 20 C 7.403203 5.333007 5.288318 4.936966 5.476398 21 C 8.391786 6.365274 6.524844 6.143539 6.766213 22 C 9.277800 7.445275 7.594962 7.343112 7.880571 23 C 9.278705 7.635864 7.630102 7.537708 7.919567 24 C 8.396066 6.803968 6.609757 6.600685 6.860377 25 C 7.412454 5.606858 5.352658 5.237721 5.549658 26 C 3.204915 2.506326 1.524001 2.531156 3.007152 27 C 3.587850 3.567803 2.536758 3.624012 3.676449 28 C 4.217585 4.697859 3.806900 4.769330 4.685509 29 C 4.521859 5.053482 4.347885 5.121483 5.139291 30 C 4.218849 4.367509 3.843107 4.414575 4.681705 31 C 3.563527 3.090528 2.553902 3.112150 3.644756 32 H 3.131930 4.459647 5.181410 6.616781 7.566031 33 H 1.081521 2.857831 3.534896 4.811594 5.839039 34 H 4.335949 2.641017 1.931133 2.514727 3.078192 35 H 4.880565 2.763625 2.165412 1.093049 2.160093 36 H 8.138782 5.719318 5.869345 4.950117 5.679178 37 H 8.627354 6.511721 6.807091 6.303972 7.043399 38 H 10.116603 8.304777 8.554935 8.274625 8.861856 39 H 8.650736 7.268944 6.959392 7.081227 7.203185 40 H 6.859187 5.126666 4.640893 4.613296 4.772201 41 H 3.896893 3.818955 2.739077 3.875387 3.820021 42 H 5.345475 6.098428 5.430803 6.173394 6.108624 43 H 4.874327 5.044106 4.688132 5.085064 5.398921 44 H 2.738726 1.091277 2.188682 2.812187 4.235753 45 H 3.312566 1.091479 2.178692 2.764585 4.187957 46 H 5.997292 4.197189 2.769112 2.164536 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787804 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474296 4.228296 0.000000 21 C 4.715915 3.024644 2.501996 3.721347 1.400941 22 C 5.973045 4.402539 3.774236 2.455081 2.421033 23 C 6.315582 5.195905 4.264232 1.438281 2.790015 24 C 5.539750 4.939040 3.765014 2.455297 2.420998 25 C 4.155518 3.758552 2.487138 3.722536 1.400320 26 C 3.861080 6.236541 5.759903 10.323060 6.779283 27 C 4.887446 7.253966 6.587903 10.602156 7.421273 28 C 6.137513 8.538929 7.937888 11.949949 8.802698 29 C 6.574841 8.974095 8.561762 12.972701 9.575967 30 C 5.854062 8.178077 7.946997 12.753219 9.093311 31 C 4.505959 6.812655 6.585399 11.492632 7.752475 32 H 6.796844 8.031636 7.134226 9.002330 7.239957 33 H 5.689149 7.595983 7.198526 11.306269 8.075336 34 H 2.495768 4.251794 3.235781 7.130269 3.835118 35 H 2.120691 4.258425 4.328404 9.804133 5.703481 36 H 3.489000 1.079841 2.209636 6.601193 2.936192 37 H 4.817974 2.735470 2.724586 4.588731 2.160623 38 H 6.862047 5.069061 4.649682 2.673028 3.405687 39 H 6.185234 5.879302 4.636431 2.673537 3.405709 40 H 3.775723 4.026686 2.685357 4.598117 2.150420 41 H 4.926013 7.182862 6.340645 9.870755 6.988761 42 H 7.640075 10.040865 9.639960 13.998106 10.649514 43 H 6.487427 8.717783 8.630204 13.626586 9.850522 44 H 3.344549 5.071164 4.942033 9.817005 6.063110 45 H 2.570092 3.922112 3.504009 8.052562 4.427741 46 H 2.756714 4.791856 4.175200 8.555686 5.070018 47 H 2.695435 4.494983 4.396469 9.427683 5.581948 48 H 3.437628 5.711855 5.399789 10.230832 6.521921 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039281 9.088224 9.051429 7.958879 6.743554 27 C 8.741877 9.660673 9.427673 8.221691 7.128715 28 C 10.123751 11.046662 10.796259 9.572079 8.499405 29 C 10.855964 11.877922 11.756390 10.590648 9.437905 30 C 10.305164 11.424360 11.464025 10.394435 9.156260 31 C 8.941887 10.082111 10.177178 9.156362 7.889028 32 H 8.037898 8.492153 8.202339 7.416327 6.900817 33 H 9.087143 10.060658 10.124531 9.229468 8.163817 34 H 5.159298 6.045126 5.876332 4.760242 3.578592 35 H 6.797744 8.069430 8.394875 7.546073 6.169948 36 H 2.925074 4.245383 5.260862 5.279040 4.282786 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409046 3.875726 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330711 9.134871 8.768147 7.507064 6.515290 42 H 11.935352 12.947763 12.800223 11.615171 10.482576 43 H 11.012045 12.183278 12.308766 11.288431 10.018279 44 H 7.008981 8.169719 8.489798 7.733180 6.498507 45 H 5.362482 6.454202 6.740703 6.028506 4.845829 46 H 6.426915 7.412596 7.282001 6.126615 4.895133 47 H 6.781607 7.935115 8.076651 7.110984 5.798729 48 H 7.826563 8.927493 8.917236 7.806538 6.524583 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538764 5.469491 6.254179 7.026249 7.080644 33 H 3.040258 3.527257 3.895283 3.877550 3.430219 34 H 3.200040 3.616568 5.002558 5.884004 5.639313 35 H 2.742176 4.021556 4.969126 5.020737 4.064978 36 H 7.287537 8.327894 9.606353 10.008039 9.165508 37 H 8.326455 9.167734 10.531479 11.147465 10.472980 38 H 10.061855 10.679273 12.065415 12.865191 12.365007 39 H 8.196394 8.277160 9.579678 10.692784 10.636741 40 H 5.934588 6.204019 7.555287 8.545858 8.357321 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987367 4.914031 4.965435 4.031943 45 H 3.457133 4.471222 5.688210 6.113000 5.416575 46 H 3.348269 3.695834 4.802787 5.519155 5.292178 47 H 4.008165 4.731923 5.658272 5.991889 5.437157 48 H 2.668162 3.178419 3.940007 4.283139 3.913512 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974545 4.164678 0.000000 34 H 4.434888 4.950605 4.913419 0.000000 35 H 2.795594 7.125432 4.725417 3.519430 0.000000 36 H 7.804281 8.852355 8.521441 5.292218 5.201298 37 H 9.091343 8.502557 9.252890 5.688052 6.804485 38 H 11.009263 9.259790 10.901163 7.068938 8.938571 39 H 9.471095 7.452489 9.514563 5.040267 8.089223 40 H 7.146228 6.508644 7.576354 2.788209 5.628594 41 H 3.371775 5.127284 4.112862 3.184809 4.515876 42 H 3.388295 7.785679 4.639513 6.936894 6.027648 43 H 2.134419 7.874708 3.947422 6.557148 4.532982 44 H 2.797408 5.164551 2.698688 3.628761 2.582691 45 H 4.098316 4.601373 3.800509 2.523072 3.094024 46 H 4.289812 7.314893 6.172590 2.630130 3.062831 47 H 4.443118 8.542952 6.760330 3.901400 2.515377 48 H 3.113494 7.776577 5.645929 3.730026 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305712 0.000000 38 H 4.709706 2.464662 0.000000 39 H 6.293398 4.959747 4.301510 0.000000 40 H 4.752459 4.297735 4.959514 2.479667 0.000000 41 H 8.259634 8.869313 10.176476 7.457767 5.543051 42 H 11.070247 12.230561 13.939331 11.678410 9.571238 43 H 9.653221 11.094037 13.090623 11.585086 9.263757 44 H 5.957553 7.007709 8.972127 8.261934 6.070995 45 H 4.828232 5.471379 7.275517 6.600828 4.537587 46 H 5.804922 6.862510 8.440019 6.354774 4.010098 47 H 5.388579 6.970161 8.868775 7.527681 5.132736 48 H 6.710705 8.106135 9.919351 8.072295 5.681581 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962646 4.503872 0.000000 45 H 4.552244 7.168347 6.065371 1.778310 0.000000 46 H 3.524317 6.482460 6.128958 4.755612 4.375898 47 H 4.897003 6.912706 6.021863 4.917776 4.847732 48 H 3.518101 5.185987 4.624879 4.443369 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119828207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000016 -0.000021 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3347 3304. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2880 1730. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000020 -0.000003100 -0.000001446 2 9 -0.000001209 -0.000001308 -0.000000267 3 9 0.000001177 0.000003291 0.000001107 4 8 0.000000372 0.000000888 0.000000483 5 7 -0.000002608 0.000000719 0.000001030 6 7 -0.000002539 0.000001993 0.000001745 7 7 -0.000003306 0.000003007 0.000002454 8 7 0.000000725 -0.000001085 -0.000000624 9 7 0.000001325 0.000001127 0.000000190 10 6 -0.000002347 0.000001847 0.000001287 11 6 -0.000002626 0.000000873 0.000001230 12 6 -0.000001225 -0.000000177 0.000000323 13 6 -0.000000020 0.000000008 0.000000296 14 6 0.000000739 -0.000001080 -0.000000698 15 6 0.000001983 -0.000000998 -0.000001055 16 6 0.000000312 -0.000001814 -0.000000704 17 6 0.000000131 -0.000002978 -0.000001222 18 6 0.000000591 -0.000001581 -0.000001217 19 6 0.000000994 0.000000791 -0.000000102 20 6 0.000000483 -0.000001038 -0.000000682 21 6 0.000000113 -0.000001613 -0.000000703 22 6 0.000000207 -0.000001051 -0.000000468 23 6 0.000000936 0.000000081 -0.000000044 24 6 0.000001287 0.000000795 -0.000000488 25 6 0.000001419 -0.000000029 -0.000000386 26 6 0.000000238 0.000000439 0.000000140 27 6 0.000000515 0.000001677 0.000000679 28 6 0.000000733 0.000002141 0.000000519 29 6 0.000000165 0.000001419 0.000000624 30 6 -0.000000356 0.000000220 0.000000119 31 6 -0.000000237 -0.000000348 -0.000000132 32 1 -0.000003043 0.000003200 0.000002410 33 1 -0.000002729 0.000001016 0.000001271 34 1 0.000000571 0.000000726 -0.000000135 35 1 0.000000150 -0.000001976 -0.000000879 36 1 -0.000000080 -0.000003735 -0.000001490 37 1 -0.000000434 -0.000002524 -0.000000989 38 1 -0.000000112 -0.000001518 -0.000000660 39 1 0.000001964 0.000001583 0.000000113 40 1 0.000001601 0.000000564 -0.000000187 41 1 0.000000974 0.000002302 0.000000721 42 1 0.000000292 0.000001767 0.000000709 43 1 -0.000000820 -0.000000390 0.000000081 44 1 -0.000001916 -0.000001039 0.000000278 45 1 -0.000001723 -0.000000625 0.000000113 46 1 0.000002513 -0.000000138 -0.000000844 47 1 0.000002581 -0.000001715 -0.000001542 48 1 0.000002221 -0.000000613 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003735 RMS 0.000001389 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 0.000000101 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.00D-11 DEPred=-4.10D-11 R=-7.32D-01 Trust test=-7.32D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.03540430D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495672D-03 Quartic linear search produced a step of -0.69497. 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 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A44 2.24707 0.00000 -0.00000 0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 -0.00000 0.00000 2.08164 A51 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 0.00000 2.12353 A78 2.07876 -0.00000 -0.00000 0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 -0.00000 0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D2 3.12109 0.00000 0.00001 -0.00000 0.00001 3.12109 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 0.00000 -3.11212 D5 1.22659 -0.00000 0.00001 0.00000 0.00001 1.22660 D6 -0.89400 0.00000 0.00001 0.00000 0.00001 -0.89399 D7 -2.99177 0.00000 0.00001 0.00000 0.00002 -2.99175 D8 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 -0.00001 -0.00000 -0.00001 3.08404 D10 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0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.926812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.944578 6.662033 2 9 0 -2.015800 10.801298 2.890782 3 9 0 2.345723 9.537555 -0.061204 4 8 0 1.107302 8.410621 4.436691 5 7 0 1.135664 11.166827 5.059073 6 7 0 2.180020 10.896461 5.867475 7 7 0 2.709490 12.546067 4.417481 8 7 0 -0.482224 7.355799 6.490059 9 7 0 3.711467 4.228893 12.043218 10 6 0 3.096615 11.747712 5.447574 11 6 0 1.470270 12.146270 4.199439 12 6 0 -0.086465 10.391516 5.136536 13 6 0 -0.045270 9.172131 4.180292 14 6 0 -1.329642 8.305976 4.364294 15 6 0 -1.301544 7.077273 3.445358 16 6 0 -1.462145 7.859051 5.796981 17 6 0 -2.194864 7.254578 8.033987 18 6 0 -0.875720 7.013204 7.768937 19 6 0 2.937662 4.701874 11.323426 20 6 0 0.107754 6.425903 8.697056 21 6 0 -0.142635 6.375314 10.074511 22 6 0 0.779769 5.807955 10.939362 23 6 0 1.975779 5.288829 10.429604 24 6 0 2.242296 5.341841 9.057285 25 6 0 1.310346 5.908277 8.200333 26 6 0 0.058543 9.665424 2.742075 27 6 0 1.172710 9.356777 1.962732 28 6 0 1.261820 9.847910 0.669262 29 6 0 0.281012 10.645958 0.102856 30 6 0 -0.835393 10.960063 0.871443 31 6 0 -0.924254 10.467958 2.162710 32 1 0 4.075265 11.798951 5.903069 33 1 0 0.787108 12.529968 3.453950 34 1 0 0.980998 7.981512 5.302109 35 1 0 -2.195647 8.925368 4.117018 36 1 0 -2.751492 7.049367 8.936268 37 1 0 -1.056517 6.797056 10.478912 38 1 0 0.584906 5.771880 12.005119 39 1 0 3.171409 4.938566 8.670666 40 1 0 1.505998 5.947033 7.135037 41 1 0 1.964447 8.741288 2.369780 42 1 0 0.393633 11.009105 -0.911518 43 1 0 -1.635850 11.580365 0.485830 44 1 0 -0.933734 11.037852 4.901438 45 1 0 -0.172718 10.050779 6.169873 46 1 0 -0.412658 6.478408 3.654117 47 1 0 -2.188553 6.461741 3.609464 48 1 0 -1.281109 7.383875 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824999 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662380 4.225984 4.799451 0.000000 5 N 5.454586 3.842763 5.507814 2.825746 0.000000 6 N 5.983056 5.145354 6.084679 3.062232 1.348069 7 N 7.641359 5.263402 5.407596 4.435007 2.188806 8 N 2.555611 5.213263 7.461662 2.802778 4.380550 9 N 9.344183 12.639825 13.287746 9.062438 10.175853 10 C 7.256672 5.793934 5.982915 4.014402 2.081751 11 C 6.585868 3.959068 5.071971 3.760733 1.345452 12 C 4.073066 2.988923 5.801835 2.416362 1.449382 13 C 4.022419 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978033 5.883037 2.440264 3.839912 15 C 3.722915 3.832242 5.625969 2.926277 5.026780 16 C 1.734530 4.172450 7.185790 2.959168 4.270188 17 C 1.717148 6.250107 9.558297 5.018095 5.937022 18 C 2.539683 6.280592 8.835223 4.121773 5.351786 19 C 8.189206 11.526024 12.383214 8.033189 9.180682 20 C 3.984725 7.574059 9.560230 4.805092 6.063653 21 C 4.697105 8.643149 10.905247 6.122894 7.053174 22 C 6.072068 9.875642 11.720690 7.011838 7.963791 23 C 6.755772 10.156469 11.324557 6.812844 8.006202 24 C 6.293486 9.271613 10.038006 5.661759 7.151280 25 C 4.977501 7.949606 9.082768 4.524152 6.127837 26 C 5.240029 2.369646 3.620210 2.355027 2.963592 27 C 6.417393 3.621397 2.346265 2.649522 3.586779 28 C 7.575368 4.072701 1.343409 4.035244 4.585401 29 C 7.800304 3.615524 2.349150 4.945869 5.056266 30 C 6.866685 2.344419 3.607334 4.794238 4.632933 31 C 5.546926 1.353764 4.062536 3.678431 3.622238 32 H 8.060475 6.868061 6.608917 4.737071 3.123005 33 H 6.736609 3.340921 4.872384 4.247037 2.134494 34 H 4.172161 4.769328 5.748816 0.974185 3.198316 35 H 2.833388 2.248358 6.201319 3.358069 4.124226 36 H 2.453230 7.153050 10.636127 6.081899 6.862660 37 H 4.418207 8.633301 11.409629 6.617714 7.298987 38 H 6.771836 10.729857 12.762325 8.032244 8.812283 39 H 7.120626 9.730664 9.903434 5.851687 7.481918 40 H 4.918033 7.347153 8.085968 3.675499 5.629656 41 H 6.583254 4.511924 2.586328 2.261894 3.715161 42 H 8.832773 4.506222 2.588272 5.988721 6.018592 43 H 7.288766 2.556385 4.508353 5.760336 5.363475 44 H 4.097133 2.295552 6.134618 3.359190 2.079397 45 H 3.530541 3.835709 6.740346 2.707857 2.047267 46 H 4.207390 4.673341 5.547131 2.579951 5.133467 47 H 3.480942 4.402056 6.595006 3.917282 5.940507 48 H 4.618729 3.530184 4.882197 3.304295 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473415 6.435954 0.000000 9 N 9.216377 11.328337 7.629034 0.000000 10 C 1.319505 1.359532 5.760535 10.020640 0.000000 11 C 2.201843 1.320244 5.657543 11.368056 2.088464 12 C 2.434378 3.602291 3.347272 10.005223 3.473904 13 C 3.282045 4.362156 2.970693 10.018698 4.255709 14 C 4.613880 5.856260 2.477868 10.049938 5.710586 15 C 5.707375 6.851359 3.165291 10.352137 6.720541 16 C 4.743015 6.424459 1.301486 8.885932 6.002171 17 C 6.090706 8.070419 2.308050 7.753286 7.407938 18 C 5.294600 7.395848 1.381209 6.860332 6.601798 19 C 8.289410 10.453492 6.488479 1.157837 9.175769 20 C 5.682139 7.908237 2.466498 5.386131 6.914773 21 C 6.598079 8.843913 3.731616 4.830843 7.795123 22 C 7.319674 9.573970 4.876960 3.508104 8.414762 23 C 7.231893 9.452591 5.082731 2.596118 8.233716 24 C 6.405667 8.581779 4.250845 3.508976 7.402369 25 C 5.574992 7.767100 2.869436 4.832544 6.698317 26 C 3.972938 4.258240 4.435559 11.375895 4.570068 27 C 4.316517 4.308023 5.219140 11.591234 4.643501 28 C 5.381818 4.839933 6.567647 12.920565 5.459669 29 C 6.074522 5.303198 7.225237 13.982811 6.140642 30 C 5.835846 5.258897 6.684632 13.812717 6.084575 31 C 4.852363 4.754643 5.348540 12.571408 5.347475 32 H 2.099454 2.151859 6.391937 9.753951 1.080675 33 H 3.230116 2.150396 6.131981 12.297774 3.149647 34 H 3.202221 4.960385 1.985890 8.184141 4.322183 35 H 5.108402 6.104106 3.321248 10.944200 6.143618 36 H 6.966881 8.969697 3.350734 7.705716 8.273197 37 H 6.967470 9.163781 4.068532 5.637037 8.189741 38 H 8.153305 10.391136 5.836390 3.486782 9.220664 39 H 6.658621 8.727945 4.893577 3.488468 7.533817 40 H 5.153432 7.237456 2.520644 5.648570 6.247038 41 H 4.114014 4.384577 4.988235 10.816155 4.448955 42 H 7.011320 6.010297 8.300429 14.993482 6.949079 43 H 6.632548 5.939061 7.431594 14.704121 6.858799 44 H 3.263232 3.972657 4.035479 10.906184 4.128665 45 H 2.518332 4.195767 2.731526 9.136599 3.753642 46 H 5.580334 6.866369 2.969380 9.614871 6.580050 47 H 6.621917 7.852563 3.465361 10.532049 7.697606 48 H 6.029983 6.830430 4.170223 11.310438 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560029 0.000000 15 C 5.826347 3.914167 2.550839 1.534583 0.000000 16 C 5.434285 2.956697 2.519008 1.506616 2.483365 17 C 7.215652 4.762452 4.811313 3.914166 4.678138 18 C 6.677826 4.354934 4.269542 3.670000 4.344970 19 C 10.407855 8.932803 8.938985 8.923505 9.256205 20 C 7.403216 5.333021 5.288322 4.936963 5.476379 21 C 8.391774 6.365267 6.524836 6.143534 6.766201 22 C 9.277801 7.445279 7.594959 7.343108 7.880553 23 C 9.278739 7.635892 7.630111 7.537703 7.919537 24 C 8.396128 6.804015 6.609777 6.600682 6.860339 25 C 7.412509 5.606903 5.352679 5.237718 5.549622 26 C 3.204915 2.506327 1.524002 2.531156 3.007153 27 C 3.587851 3.567806 2.536758 3.624010 3.676446 28 C 4.217590 4.697862 3.806900 4.769328 4.685506 29 C 4.521865 5.053485 4.347885 5.121482 5.139292 30 C 4.218854 4.367511 3.843107 4.414575 4.681708 31 C 3.563530 3.090530 2.553902 3.112150 3.644761 32 H 3.131930 4.459646 5.181405 6.616775 7.566020 33 H 1.081521 2.857832 3.534896 4.811597 5.839043 34 H 4.335952 2.641024 1.931133 2.514722 3.078176 35 H 4.880569 2.763630 2.165413 1.093049 2.160093 36 H 8.138750 5.719291 5.869334 4.950118 5.679192 37 H 8.627313 6.511691 6.807072 6.303966 7.043397 38 H 10.116588 8.304770 8.554926 8.274620 8.861842 39 H 8.650823 7.269008 6.959423 7.081225 7.203139 40 H 6.859268 5.126732 4.640929 4.613294 4.772155 41 H 3.896892 3.818957 2.739077 3.875385 3.820015 42 H 5.345482 6.098431 5.430804 6.173392 6.108625 43 H 4.874333 5.044107 4.688132 5.085063 5.398926 44 H 2.738728 1.091277 2.188683 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997288 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455081 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758549 2.487137 3.722536 1.400321 26 C 3.861078 6.236534 5.759901 10.323068 6.779285 27 C 4.887445 7.253961 6.587900 10.602159 7.421272 28 C 6.137511 8.538923 7.937885 11.949951 8.802697 29 C 6.574839 8.974089 8.561760 12.972706 9.575968 30 C 5.854060 8.178070 7.946996 12.753228 9.093313 31 C 4.505958 6.812647 6.585398 11.492643 7.752479 32 H 6.796835 8.031604 7.134219 9.002383 7.239969 33 H 5.689147 7.595962 7.198527 11.306307 8.075350 34 H 2.495764 4.251786 3.235778 7.130274 3.835119 35 H 2.120692 4.258426 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601191 2.936191 37 H 4.817971 2.735474 2.724587 4.588731 2.160623 38 H 6.862046 5.069063 4.649683 2.673029 3.405687 39 H 6.185234 5.879299 4.636431 2.673536 3.405709 40 H 3.775722 4.026682 2.685355 4.598117 2.150420 41 H 4.926011 7.182857 6.340641 9.870754 6.988758 42 H 7.640073 10.040859 9.639957 13.998110 10.649514 43 H 6.487425 8.717776 8.630203 13.626596 9.850526 44 H 3.344546 5.071142 4.942035 9.817039 6.063125 45 H 2.570086 3.922084 3.504009 8.052599 4.427759 46 H 2.756712 4.791863 4.175185 8.555642 5.069991 47 H 2.695436 4.495001 4.396460 9.427641 5.581926 48 H 3.437629 5.711864 5.399780 10.230798 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039273 9.088219 9.051435 7.958896 6.743571 27 C 8.741866 9.660664 9.427675 8.221704 7.128729 28 C 10.123740 11.046653 10.796260 9.572091 8.499417 29 C 10.855956 11.877916 11.756394 10.590661 9.437918 30 C 10.305158 11.424358 11.464032 10.394451 9.156275 31 C 8.941882 10.082110 10.177186 9.156380 7.889045 32 H 8.037875 8.492147 8.202381 7.416409 6.900887 33 H 9.087134 10.060660 10.124563 9.229524 8.163867 34 H 5.159286 6.045118 5.876337 4.760261 3.578614 35 H 6.797746 8.069432 8.394877 7.546075 6.169950 36 H 2.925077 4.245385 5.260859 5.279035 4.282781 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330697 9.134859 8.768146 7.507075 6.515302 42 H 11.935343 12.947757 12.800226 11.615183 10.482588 43 H 11.012041 12.183278 12.308775 11.288448 10.018294 44 H 7.008978 8.169727 8.489827 7.733226 6.498549 45 H 5.362476 6.454208 6.740736 6.028561 4.845882 46 H 6.426896 7.412568 7.281961 6.126564 4.895087 47 H 6.781598 7.935097 8.076614 7.110932 5.798681 48 H 7.826550 8.927474 8.917206 7.806500 6.524549 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469488 6.254180 7.026252 7.080647 33 H 3.040260 3.527260 3.895289 3.877558 3.430227 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021553 4.969122 5.020734 4.064976 36 H 7.287529 8.327888 9.606347 10.008033 9.165499 37 H 8.326436 9.167713 10.531459 11.147447 10.472965 38 H 10.061844 10.679258 12.065400 12.865180 12.365000 39 H 8.196420 8.277184 9.579700 10.692805 10.636765 40 H 5.934617 6.204046 7.555310 8.545880 8.357344 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987369 4.914034 4.965438 4.031945 45 H 3.457134 4.471225 5.688213 6.113003 5.416576 46 H 3.348272 3.695834 4.802789 5.519159 5.292184 47 H 4.008166 4.731918 5.658268 5.991888 5.437159 48 H 2.668163 3.178413 3.940002 4.283139 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950604 4.913424 0.000000 35 H 2.795594 7.125433 4.725423 3.519428 0.000000 36 H 7.804272 8.852313 8.521413 5.292209 5.201299 37 H 9.091328 8.502498 9.252854 5.688030 6.804486 38 H 11.009257 9.259762 10.901152 7.068925 8.938573 39 H 9.471121 7.452612 9.514641 5.040297 8.089226 40 H 7.146253 6.508750 7.576426 2.788253 5.628596 41 H 3.371775 5.127279 4.112864 3.184806 4.515873 42 H 3.388295 7.785684 4.639521 6.936893 6.027645 43 H 2.134419 7.874713 3.947431 6.557148 4.532980 44 H 2.797409 5.164553 2.698690 3.628767 2.582698 45 H 4.098317 4.601374 3.800510 2.523081 3.094028 46 H 4.289818 7.314876 6.172591 2.630109 3.062831 47 H 4.443121 8.542941 6.760334 3.901385 2.515376 48 H 3.113500 7.776566 5.645935 3.730010 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305722 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293392 4.959748 4.301510 0.000000 40 H 4.752451 4.297734 4.959514 2.479668 0.000000 41 H 8.259628 8.869289 10.176457 7.457789 5.543079 42 H 11.070240 12.230543 13.939319 11.678430 9.571258 43 H 9.653212 11.094024 13.090618 11.585110 9.263779 44 H 5.957526 7.007685 8.972124 8.261995 6.071054 45 H 4.828198 5.471347 7.275511 6.600899 4.537661 46 H 5.804933 6.862500 8.439996 6.354715 4.010038 47 H 5.388603 6.970169 8.868765 7.527617 5.132670 48 H 6.710718 8.106132 9.919337 8.072250 5.681538 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962649 4.503874 0.000000 45 H 4.552247 7.168349 6.065372 1.778310 0.000000 46 H 3.524313 6.482465 6.128965 4.755613 4.375892 47 H 4.896996 6.912704 6.021867 4.917780 4.847729 48 H 3.518090 5.185987 4.624887 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119114620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000008 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000022 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000003259 -0.000001485 2 9 -0.000001055 -0.000001398 -0.000000288 3 9 0.000001232 0.000003294 0.000001069 4 8 0.000000465 0.000000912 0.000000273 5 7 -0.000002241 0.000000752 0.000001030 6 7 -0.000002266 0.000001500 0.000001322 7 7 -0.000003175 0.000002414 0.000002067 8 7 0.000000614 -0.000000985 -0.000000611 9 7 0.000001220 0.000001188 0.000000134 10 6 -0.000002832 0.000002489 0.000001921 11 6 -0.000002638 0.000001337 0.000001406 12 6 -0.000001557 -0.000000286 0.000000369 13 6 -0.000000015 0.000000051 0.000000031 14 6 0.000000624 -0.000001201 -0.000000697 15 6 0.000002022 -0.000000925 -0.000001044 16 6 0.000000385 -0.000001705 -0.000000894 17 6 0.000000163 -0.000002895 -0.000001322 18 6 0.000000460 -0.000001729 -0.000000850 19 6 0.000001203 0.000000685 0.000000056 20 6 0.000000619 -0.000001063 -0.000000677 21 6 0.000000112 -0.000001666 -0.000000798 22 6 0.000000267 -0.000001030 -0.000000550 23 6 0.000000877 0.000000117 -0.000000244 24 6 0.000001365 0.000000681 -0.000000198 25 6 0.000001226 0.000000135 -0.000000325 26 6 0.000000058 0.000000461 0.000000209 27 6 0.000000627 0.000001698 0.000000555 28 6 0.000000700 0.000002113 0.000000720 29 6 0.000000204 0.000001401 0.000000542 30 6 -0.000000358 0.000000204 0.000000176 31 6 -0.000000412 -0.000000221 0.000000060 32 1 -0.000003072 0.000003199 0.000002346 33 1 -0.000002768 0.000000932 0.000001247 34 1 0.000000592 0.000000651 0.000000097 35 1 0.000000177 -0.000001825 -0.000000856 36 1 -0.000000038 -0.000003665 -0.000001579 37 1 -0.000000408 -0.000002548 -0.000001003 38 1 -0.000000083 -0.000001521 -0.000000636 39 1 0.000001920 0.000001587 0.000000125 40 1 0.000001605 0.000000544 -0.000000237 41 1 0.000001009 0.000002292 0.000000702 42 1 0.000000275 0.000001775 0.000000706 43 1 -0.000000783 -0.000000398 0.000000061 44 1 -0.000001994 -0.000000970 0.000000189 45 1 -0.000001613 -0.000000627 0.000000211 46 1 0.000002497 -0.000000161 -0.000000851 47 1 0.000002538 -0.000001730 -0.000001540 48 1 0.000002198 -0.000000604 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003665 RMS 0.000001380 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 0.000000064 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.32D-11 DEPred=-4.93D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.65794261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.728145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944602 6.662041 2 9 0 -2.015808 10.801279 2.890770 3 9 0 2.345744 9.537571 -0.061190 4 8 0 1.107308 8.410633 4.436700 5 7 0 1.135645 11.166843 5.059075 6 7 0 2.180003 10.896484 5.867477 7 7 0 2.709459 12.546098 4.417486 8 7 0 -0.482221 7.355791 6.490056 9 7 0 3.711456 4.228848 12.043204 10 6 0 3.096591 11.747742 5.447575 11 6 0 1.470243 12.146290 4.199442 12 6 0 -0.086478 10.391520 5.136535 13 6 0 -0.045269 9.172134 4.180294 14 6 0 -1.329635 8.305970 4.364292 15 6 0 -1.301522 7.077263 3.445362 16 6 0 -1.462141 7.859050 5.796981 17 6 0 -2.194854 7.254602 8.033996 18 6 0 -0.875714 7.013210 7.768939 19 6 0 2.937654 4.701840 11.323414 20 6 0 0.107756 6.425901 8.697055 21 6 0 -0.142606 6.375363 10.074516 22 6 0 0.779794 5.807993 10.939364 23 6 0 1.975774 5.288806 10.429597 24 6 0 2.242265 5.341768 9.057270 25 6 0 1.310319 5.908215 8.200322 26 6 0 0.058548 9.665425 2.742077 27 6 0 1.172721 9.356786 1.962740 28 6 0 1.261834 9.847916 0.669269 29 6 0 0.281021 10.645954 0.102856 30 6 0 -0.835391 10.960050 0.871436 31 6 0 -0.924255 10.467948 2.162703 32 1 0 4.075241 11.798988 5.903072 33 1 0 0.787078 12.529984 3.453954 34 1 0 0.981003 7.981521 5.302116 35 1 0 -2.195643 8.925353 4.117009 36 1 0 -2.751478 7.049401 8.936281 37 1 0 -1.056463 6.797153 10.478924 38 1 0 0.584953 5.771957 12.005127 39 1 0 3.171354 4.938446 8.670643 40 1 0 1.505949 5.946934 7.135020 41 1 0 1.964463 8.741306 2.369794 42 1 0 0.393644 11.009099 -0.911518 43 1 0 -1.635852 11.580343 0.485817 44 1 0 -0.933751 11.037848 4.901432 45 1 0 -0.172732 10.050786 6.169872 46 1 0 -0.412634 6.478406 3.654129 47 1 0 -2.188528 6.461725 3.609464 48 1 0 -1.281083 7.383861 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454560 3.842764 5.507812 2.825747 0.000000 6 N 5.983032 5.145355 6.084670 3.062230 1.348069 7 N 7.641333 5.263402 5.407593 4.435011 2.188806 8 N 2.555611 5.213266 7.461661 2.802779 4.380561 9 N 9.344182 12.639836 13.287741 9.062439 10.175885 10 C 7.256647 5.793934 5.982903 4.014400 2.081751 11 C 6.585841 3.959069 5.071972 3.760737 1.345452 12 C 4.073041 2.988926 5.801834 2.416362 1.449382 13 C 4.022409 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978032 5.883039 2.440264 3.839912 15 C 3.722931 3.832241 5.625973 2.926276 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270186 17 C 1.717148 6.250100 9.558295 5.018089 5.937003 18 C 2.539682 6.280590 8.835220 4.121769 5.351784 19 C 8.189204 11.526033 12.383209 8.033190 9.180711 20 C 3.984725 7.574062 9.560227 4.805090 6.063661 21 C 4.697107 8.643138 10.905228 6.122874 7.053145 22 C 6.072069 9.875635 11.720672 7.011822 7.963774 23 C 6.755770 10.156476 11.324553 6.812844 8.006225 24 C 6.293483 9.271633 10.038017 5.661778 7.151341 25 C 4.977497 7.949625 9.082781 4.524175 6.127896 26 C 5.240023 2.369647 3.620210 2.355026 2.963592 27 C 6.417390 3.621397 2.346265 2.649522 3.586778 28 C 7.575366 4.072701 1.343409 4.035244 4.585399 29 C 7.800300 3.615523 2.349150 4.945869 5.056265 30 C 6.866678 2.344419 3.607334 4.794238 4.632933 31 C 5.546917 1.353765 4.062536 3.678431 3.622238 32 H 8.060452 6.868061 6.608902 4.737068 3.123005 33 H 6.736583 3.340923 4.872394 4.247044 2.134494 34 H 4.172155 4.769329 5.748814 0.974185 3.198322 35 H 2.833387 2.248356 6.201319 3.358069 4.124227 36 H 2.453232 7.153042 10.636125 6.081892 6.862636 37 H 4.418211 8.633276 11.409597 6.617680 7.298923 38 H 6.771838 10.729844 12.762298 8.032220 8.812247 39 H 7.120622 9.730694 9.903459 5.851721 7.482009 40 H 4.918026 7.347183 8.085999 3.675549 5.629754 41 H 6.583253 4.511924 2.586329 2.261893 3.715158 42 H 8.832770 4.506222 2.588271 5.988721 6.018591 43 H 7.288758 2.556384 4.508353 5.760335 5.363475 44 H 4.097105 2.295555 6.134618 3.359190 2.079397 45 H 3.530512 3.835712 6.740345 2.707857 2.047267 46 H 4.207405 4.673342 5.547138 2.579951 5.133467 47 H 3.480969 4.402055 6.595009 3.917282 5.940508 48 H 4.618745 3.530185 4.882200 3.304293 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473427 6.435966 0.000000 9 N 9.216416 11.328381 7.629033 0.000000 10 C 1.319505 1.359532 5.760547 10.020686 0.000000 11 C 2.201843 1.320244 5.657553 11.368092 2.088464 12 C 2.434378 3.602290 3.347281 10.005244 3.473904 13 C 3.282043 4.362157 2.970696 10.018703 4.255707 14 C 4.613880 5.856261 2.477866 10.049935 5.710585 15 C 5.707373 6.851361 3.165280 10.352116 6.720538 16 C 4.743014 6.424458 1.301486 8.885931 6.002170 17 C 6.090688 8.070400 2.308051 7.753285 7.407919 18 C 5.294599 7.395846 1.381209 6.860331 6.601798 19 C 8.289445 10.453531 6.488478 1.157837 9.175810 20 C 5.682150 7.908247 2.466498 5.386130 6.914785 21 C 6.598048 8.843882 3.731612 4.830843 7.795091 22 C 7.319656 9.573952 4.876956 3.508105 8.414744 23 C 7.231923 9.452622 5.082730 2.596118 8.233749 24 C 6.405742 8.581855 4.250847 3.508976 7.402451 25 C 5.575064 7.767169 2.869439 4.832543 6.698392 26 C 3.972934 4.258240 4.435560 11.375898 4.570063 27 C 4.316510 4.308021 5.219139 11.591233 4.643493 28 C 5.381811 4.839931 6.567646 12.920563 5.459660 29 C 6.074517 5.303196 7.225236 13.982812 6.140635 30 C 5.835843 5.258896 6.684632 13.812722 6.084570 31 C 4.852361 4.754643 5.348541 12.571414 5.347472 32 H 2.099454 2.151859 6.391949 9.754003 1.080675 33 H 3.230116 2.150396 6.131991 12.297806 3.149647 34 H 3.202225 4.960393 1.985891 8.184142 4.322187 35 H 5.108402 6.104106 3.321249 10.944201 6.143617 36 H 6.966858 8.969672 3.350734 7.705712 8.273173 37 H 6.967400 9.163709 4.068525 5.637039 8.189668 38 H 8.153264 10.391092 5.836385 3.486783 9.220619 39 H 6.658734 8.728061 4.893580 3.488467 7.533941 40 H 5.153549 7.237568 2.520650 5.648570 6.247159 41 H 4.114005 4.384575 4.988234 10.816151 4.448945 42 H 7.011315 6.010295 8.300428 14.993482 6.949071 43 H 6.632546 5.939060 7.431594 14.704127 6.858796 44 H 3.263233 3.972656 4.035487 10.906206 4.128666 45 H 2.518335 4.195767 2.731538 9.136624 3.753645 46 H 5.580331 6.866372 2.969366 9.614842 6.580047 47 H 6.621916 7.852564 3.465349 10.532023 7.697604 48 H 6.029980 6.830431 4.170213 11.310415 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914167 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519006 1.506616 2.483365 17 C 7.215632 4.762435 4.811306 3.914167 4.678147 18 C 6.677823 4.354931 4.269539 3.669998 4.344966 19 C 10.407887 8.932822 8.938989 8.923502 9.256185 20 C 7.403225 5.333026 5.288322 4.936961 5.476369 21 C 8.391745 6.365244 6.524819 6.143528 6.766199 22 C 9.277784 7.445266 7.594946 7.343102 7.880546 23 C 9.278765 7.635908 7.630114 7.537700 7.919519 24 C 8.396191 6.804058 6.609797 6.600682 6.860313 25 C 7.412569 5.606947 5.352701 5.237719 5.549597 26 C 3.204917 2.506327 1.524002 2.531156 3.007155 27 C 3.587853 3.567805 2.536758 3.624011 3.676449 28 C 4.217591 4.697862 3.806900 4.769329 4.685509 29 C 4.521866 5.053485 4.347886 5.121482 5.139294 30 C 4.218856 4.367512 3.843107 4.414574 4.681709 31 C 3.563532 3.090531 2.553903 3.112150 3.644761 32 H 3.131930 4.459646 5.181402 6.616774 7.566016 33 H 1.081521 2.857832 3.534901 4.811599 5.839048 34 H 4.335960 2.641028 1.931134 2.514722 3.078171 35 H 4.880569 2.763631 2.165414 1.093049 2.160093 36 H 8.138725 5.719271 5.869325 4.950120 5.679203 37 H 8.627247 6.511641 6.807040 6.303957 7.043402 38 H 10.116549 8.304742 8.554905 8.274613 8.861839 39 H 8.650921 7.269072 6.959455 7.081227 7.203105 40 H 6.859367 5.126804 4.640970 4.613298 4.772119 41 H 3.896893 3.818955 2.739077 3.875386 3.820018 42 H 5.345482 6.098431 5.430804 6.173393 6.108627 43 H 4.874334 5.044109 4.688132 5.085062 5.398927 44 H 2.738726 1.091277 2.188682 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997291 4.197186 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502245 2.169954 1.092060 48 H 5.787806 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501997 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722535 1.400321 26 C 3.861078 6.236529 5.759898 10.323070 6.779285 27 C 4.887445 7.253957 6.587897 10.602157 7.421269 28 C 6.137512 8.538920 7.937882 11.949949 8.802694 29 C 6.574839 8.974085 8.561757 12.972707 9.575966 30 C 5.854059 8.178065 7.946994 12.753231 9.093313 31 C 4.505956 6.812642 6.585396 11.492648 7.752479 32 H 6.796835 8.031585 7.134219 9.002429 7.239982 33 H 5.689146 7.595943 7.198525 11.306335 8.075358 34 H 2.495764 4.251781 3.235774 7.130275 3.835117 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817965 2.735483 2.724587 4.588733 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405686 39 H 6.185235 5.879293 4.636430 2.673536 3.405709 40 H 3.775724 4.026673 2.685352 4.598117 2.150419 41 H 4.926012 7.182853 6.340637 9.870750 6.988755 42 H 7.640073 10.040856 9.639955 13.998110 10.649512 43 H 6.487423 8.717770 8.630201 13.626602 9.850526 44 H 3.344542 5.071123 4.942031 9.817059 6.063131 45 H 2.570084 3.922063 3.504006 8.052622 4.427766 46 H 2.756712 4.791871 4.175179 8.555615 5.069977 47 H 2.695438 4.495017 4.396458 9.427617 5.581916 48 H 3.437629 5.711872 5.399777 10.230777 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039256 9.088207 9.051437 7.958913 6.743589 27 C 8.741847 9.660648 9.427673 8.221719 7.128745 28 C 10.123722 11.046637 10.796258 9.572104 8.499432 29 C 10.855940 11.877902 11.756394 10.590675 9.437933 30 C 10.305144 11.424347 11.464035 10.394467 9.156291 31 C 8.941868 10.082100 10.177190 9.156398 7.889063 32 H 8.037842 8.492127 8.202418 7.416499 6.900968 33 H 9.087107 10.060645 10.124586 9.229581 8.163921 34 H 5.159268 6.045103 5.876337 4.760279 3.578636 35 H 6.797743 8.069430 8.394877 7.546078 6.169954 36 H 2.925084 4.245388 5.260855 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330677 9.134840 8.768142 7.507088 6.515318 42 H 11.935327 12.947742 12.800226 11.615196 10.482602 43 H 11.012028 12.183268 12.308779 11.288464 10.018310 44 H 7.008958 8.169716 8.489843 7.733266 6.498589 45 H 5.362452 6.454196 6.740755 6.028609 4.845932 46 H 6.426889 7.412557 7.281937 6.126530 4.895054 47 H 6.781604 7.935095 8.076593 7.110894 5.798644 48 H 7.826546 8.927466 8.917187 7.806474 6.524527 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538755 5.469478 6.254169 7.026243 7.080642 33 H 3.040268 3.527269 3.895299 3.877567 3.430234 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020733 4.064975 36 H 7.287523 8.327884 9.606344 10.008029 9.165494 37 H 8.326406 9.167681 10.531428 11.147418 10.472937 38 H 10.061823 10.679233 12.065375 12.865157 12.364981 39 H 8.196450 8.277212 9.579726 10.692832 10.636792 40 H 5.934652 6.204081 7.555342 8.545910 8.357374 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987368 4.914034 4.965439 4.031947 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348274 3.695839 4.802794 5.519163 5.292187 47 H 4.008166 4.731921 5.658271 5.991890 5.437159 48 H 2.668164 3.178415 3.940004 4.283141 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974556 4.164678 0.000000 34 H 4.434889 4.950608 4.913433 0.000000 35 H 2.795593 7.125432 4.725424 3.519429 0.000000 36 H 7.804265 8.852289 8.521389 5.292203 5.201301 37 H 9.091300 8.502420 9.252793 5.687999 6.804478 38 H 11.009239 9.259713 10.901116 7.068902 8.938569 39 H 9.471150 7.452751 9.514729 5.040329 8.089232 40 H 7.146285 6.508879 7.576515 2.788306 5.628602 41 H 3.371774 5.127266 4.112872 3.184805 4.515874 42 H 3.388295 7.785674 4.639529 6.936892 6.027644 43 H 2.134418 7.874708 3.947435 6.557148 4.532978 44 H 2.797411 5.164554 2.698687 3.628770 2.582698 45 H 4.098318 4.601377 3.800509 2.523086 3.094029 46 H 4.289820 7.314872 6.172599 2.630102 3.062831 47 H 4.443121 8.542939 6.760339 3.901381 2.515376 48 H 3.113501 7.776560 5.645942 3.730004 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305743 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293380 4.959749 4.301511 0.000000 40 H 4.752437 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869256 10.176430 7.457817 5.543116 42 H 11.070237 12.230514 13.939296 11.678455 9.571286 43 H 9.653206 11.093997 13.090600 11.585137 9.263807 44 H 5.957504 7.007637 8.972099 8.262055 6.071117 45 H 4.828173 5.471291 7.275483 6.600968 4.537740 46 H 5.804943 6.862503 8.439989 6.354672 4.009991 47 H 5.388623 6.970191 8.868773 7.527566 5.132612 48 H 6.710729 8.106134 9.919332 8.072218 5.681507 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962650 4.503875 0.000000 45 H 4.552245 7.168350 6.065373 1.778309 0.000000 46 H 3.524319 6.482469 6.128966 4.755612 4.375891 47 H 4.896999 6.912706 6.021866 4.917779 4.847729 48 H 3.518092 5.185990 4.624889 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118336241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000011 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1360 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000054 -0.000003249 -0.000001486 2 9 -0.000000955 -0.000001421 -0.000000296 3 9 0.000001304 0.000003258 0.000001016 4 8 0.000000538 0.000001029 0.000000110 5 7 -0.000001809 0.000000866 0.000001014 6 7 -0.000002253 0.000001199 0.000000956 7 7 -0.000002907 0.000002046 0.000001551 8 7 0.000000399 -0.000001012 -0.000000474 9 7 0.000001220 0.000001227 0.000000141 10 6 -0.000003177 0.000002864 0.000002566 11 6 -0.000002914 0.000001523 0.000001661 12 6 -0.000001804 -0.000000279 0.000000408 13 6 0.000000041 0.000000032 -0.000000182 14 6 0.000000486 -0.000001306 -0.000000720 15 6 0.000002131 -0.000000852 -0.000001050 16 6 0.000000702 -0.000001601 -0.000000934 17 6 0.000000294 -0.000002951 -0.000001427 18 6 0.000000510 -0.000001785 -0.000000693 19 6 0.000001205 0.000000639 0.000000072 20 6 0.000000671 -0.000001083 -0.000000789 21 6 0.000000156 -0.000001723 -0.000000858 22 6 0.000000276 -0.000001095 -0.000000569 23 6 0.000000862 0.000000156 -0.000000404 24 6 0.000001502 0.000000662 0.000000038 25 6 0.000001014 0.000000279 -0.000000248 26 6 -0.000000030 0.000000469 0.000000324 27 6 0.000000645 0.000001738 0.000000480 28 6 0.000000615 0.000002122 0.000000877 29 6 0.000000261 0.000001365 0.000000518 30 6 -0.000000390 0.000000233 0.000000167 31 6 -0.000000464 -0.000000185 0.000000193 32 1 -0.000003044 0.000003188 0.000002291 33 1 -0.000002769 0.000000875 0.000001251 34 1 0.000000503 0.000000567 0.000000242 35 1 0.000000165 -0.000001779 -0.000000860 36 1 -0.000000091 -0.000003611 -0.000001627 37 1 -0.000000427 -0.000002627 -0.000000993 38 1 -0.000000098 -0.000001562 -0.000000653 39 1 0.000001903 0.000001653 0.000000135 40 1 0.000001661 0.000000568 -0.000000229 41 1 0.000001013 0.000002274 0.000000653 42 1 0.000000248 0.000001782 0.000000694 43 1 -0.000000749 -0.000000398 0.000000034 44 1 -0.000002020 -0.000000937 0.000000174 45 1 -0.000001532 -0.000000644 0.000000203 46 1 0.000002489 -0.000000182 -0.000000840 47 1 0.000002504 -0.000001746 -0.000001534 48 1 0.000002168 -0.000000586 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000067 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= 0.00D+00 DEPred=-2.73D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.85640004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 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0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.768560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944584 6.662035 2 9 0 -2.015803 10.801288 2.890780 3 9 0 2.345732 9.537567 -0.061199 4 8 0 1.107304 8.410620 4.436692 5 7 0 1.135661 11.166830 5.059070 6 7 0 2.180018 10.896468 5.867472 7 7 0 2.709480 12.546078 4.417479 8 7 0 -0.482223 7.355796 6.490059 9 7 0 3.711463 4.228880 12.043217 10 6 0 3.096607 11.747726 5.447573 11 6 0 1.470262 12.146275 4.199437 12 6 0 -0.086467 10.391514 5.136534 13 6 0 -0.045269 9.172130 4.180291 14 6 0 -1.329640 8.305973 4.364294 15 6 0 -1.301542 7.077270 3.445358 16 6 0 -1.462143 7.859050 5.796981 17 6 0 -2.194861 7.254585 8.033990 18 6 0 -0.875718 7.013205 7.768938 19 6 0 2.937659 4.701864 11.323425 20 6 0 0.107755 6.425902 8.697056 21 6 0 -0.142627 6.375328 10.074513 22 6 0 0.779776 5.807966 10.939364 23 6 0 1.975777 5.288821 10.429604 24 6 0 2.242287 5.341818 9.057283 25 6 0 1.310338 5.908258 8.200332 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172715 9.356782 1.962734 28 6 0 1.261826 9.847916 0.669265 29 6 0 0.281015 10.645961 0.102857 30 6 0 -0.835393 10.960059 0.871442 31 6 0 -0.924255 10.467954 2.162708 32 1 0 4.075257 11.798969 5.903069 33 1 0 0.787098 12.529968 3.453947 34 1 0 0.981000 7.981513 5.302111 35 1 0 -2.195645 8.925365 4.117017 36 1 0 -2.751488 7.049378 8.936272 37 1 0 -1.056501 6.797084 10.478916 38 1 0 0.584919 5.771903 12.005123 39 1 0 3.171392 4.938529 8.670661 40 1 0 1.505984 5.947003 7.135034 41 1 0 1.964454 8.741296 2.369783 42 1 0 0.393637 11.009109 -0.911516 43 1 0 -1.635851 11.580359 0.485828 44 1 0 -0.933737 11.037848 4.901435 45 1 0 -0.172717 10.050779 6.169872 46 1 0 -0.412657 6.478404 3.654119 47 1 0 -2.188552 6.461739 3.609463 48 1 0 -1.281106 7.383872 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824993 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454580 3.842763 5.507805 2.825747 0.000000 6 N 5.983052 5.145354 6.084670 3.062235 1.348069 7 N 7.641353 5.263402 5.407587 4.435013 2.188806 8 N 2.555611 5.213262 7.461665 2.802779 4.380555 9 N 9.344184 12.639828 13.287749 9.062441 10.175865 10 C 7.256667 5.793934 5.982907 4.014409 2.081751 11 C 6.585861 3.959068 5.071964 3.760737 1.345452 12 C 4.073059 2.988924 5.801831 2.416363 1.449382 13 C 4.022416 2.863564 4.882691 1.405014 2.479047 14 C 2.842271 2.978030 5.883041 2.440264 3.839911 15 C 3.722918 3.832237 5.625977 2.926278 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270188 17 C 1.717148 6.250103 9.558299 5.018094 5.937018 18 C 2.539683 6.280589 8.835225 4.121773 5.351787 19 C 8.189206 11.526026 12.383217 8.033192 9.180693 20 C 3.984725 7.574058 9.560233 4.805093 6.063657 21 C 4.697106 8.643144 10.905244 6.122890 7.053168 22 C 6.072069 9.875639 11.720688 7.011835 7.963789 23 C 6.755772 10.156470 11.324560 6.812846 8.006211 24 C 6.293486 9.271618 10.038014 5.661766 7.151300 25 C 4.977500 7.949610 9.082776 4.524160 6.127855 26 C 5.240027 2.369646 3.620210 2.355026 2.963590 27 C 6.417394 3.621397 2.346265 2.649522 3.586773 28 C 7.575369 4.072701 1.343409 4.035244 4.585394 29 C 7.800303 3.615524 2.349150 4.945869 5.056260 30 C 6.866682 2.344419 3.607334 4.794238 4.632929 31 C 5.546922 1.353764 4.062536 3.678430 3.622235 32 H 8.060472 6.868061 6.608909 4.737079 3.123005 33 H 6.736601 3.340920 4.872377 4.247040 2.134493 34 H 4.172160 4.769327 5.748816 0.974185 3.198317 35 H 2.833387 2.248353 6.201322 3.358069 4.124224 36 H 2.453231 7.153044 10.636128 6.081898 6.862654 37 H 4.418209 8.633292 11.409622 6.617706 7.298972 38 H 6.771837 10.729852 12.762320 8.032239 8.812276 39 H 7.120625 9.730672 9.903446 5.851698 7.481946 40 H 4.918031 7.347161 8.085982 3.675515 5.629685 41 H 6.583256 4.511924 2.586328 2.261894 3.715155 42 H 8.832772 4.506222 2.588272 5.988722 6.018585 43 H 7.288763 2.556385 4.508353 5.760336 5.363472 44 H 4.097125 2.295553 6.134615 3.359191 2.079397 45 H 3.530536 3.835710 6.740343 2.707857 2.047267 46 H 4.207393 4.673338 5.547141 2.579954 5.133469 47 H 3.480948 4.402049 6.595014 3.917284 5.940507 48 H 4.618732 3.530179 4.882205 3.304295 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473421 6.435960 0.000000 9 N 9.216392 11.328356 7.629035 0.000000 10 C 1.319505 1.359532 5.760543 10.020660 0.000000 11 C 2.201843 1.320244 5.657547 11.368071 2.088464 12 C 2.434378 3.602291 3.347274 10.005229 3.473905 13 C 3.282045 4.362158 2.970695 10.018701 4.255712 14 C 4.613881 5.856262 2.477869 10.049939 5.710588 15 C 5.707377 6.851362 3.165290 10.352136 6.720545 16 C 4.743017 6.424461 1.301486 8.885933 6.002174 17 C 6.090704 8.070415 2.308050 7.753287 7.407935 18 C 5.294603 7.395850 1.381209 6.860332 6.601802 19 C 8.289425 10.453509 6.488480 1.157837 9.175788 20 C 5.682146 7.908243 2.466498 5.386132 6.914781 21 C 6.598074 8.843908 3.731615 4.830843 7.795119 22 C 7.319673 9.573969 4.876959 3.508104 8.414762 23 C 7.231906 9.452605 5.082731 2.596118 8.233732 24 C 6.405693 8.581807 4.250846 3.508976 7.402400 25 C 5.575017 7.767124 2.869437 4.832544 6.698345 26 C 3.972936 4.258240 4.435560 11.375898 4.570068 27 C 4.316511 4.308019 5.219142 11.591237 4.643498 28 C 5.381811 4.839926 6.567649 12.920568 5.459663 29 C 6.074516 5.303192 7.225238 13.982814 6.140637 30 C 5.835842 5.258893 6.684632 13.812720 6.084572 31 C 4.852360 4.754641 5.348540 12.571411 5.347474 32 H 2.099454 2.151859 6.391946 9.753975 1.080675 33 H 3.230116 2.150396 6.131983 12.297786 3.149647 34 H 3.202224 4.960390 1.985892 8.184143 4.322188 35 H 5.108401 6.104104 3.321248 10.944201 6.143617 36 H 6.966877 8.969691 3.350733 7.705716 8.273192 37 H 6.967455 9.163764 4.068530 5.637038 8.189724 38 H 8.153298 10.391128 5.836389 3.486782 9.220656 39 H 6.658658 8.727985 4.893578 3.488469 7.533860 40 H 5.153469 7.237493 2.520646 5.648571 6.247079 41 H 4.114007 4.384573 4.988238 10.816158 4.448953 42 H 7.011313 6.010290 8.300430 14.993485 6.949073 43 H 6.632545 5.939057 7.431594 14.704124 6.858796 44 H 3.263232 3.972656 4.035481 10.906190 4.128664 45 H 2.518332 4.195766 2.731529 9.136606 3.753642 46 H 5.580339 6.866376 2.969379 9.614869 6.580058 47 H 6.621920 7.852565 3.465362 10.532049 7.697611 48 H 6.029983 6.830431 4.170222 11.310436 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215647 4.762447 4.811312 3.914166 4.678141 18 C 6.677827 4.354933 4.269542 3.670000 4.344971 19 C 10.407868 8.932809 8.938988 8.923506 9.256204 20 C 7.403221 5.333022 5.288322 4.936963 5.476379 21 C 8.391768 6.365261 6.524832 6.143533 6.766203 22 C 9.277799 7.445275 7.594956 7.343107 7.880554 23 C 9.278750 7.635897 7.630113 7.537704 7.919536 24 C 8.396149 6.804028 6.609784 6.600684 6.860336 25 C 7.412529 5.606916 5.352687 5.237720 5.549619 26 C 3.204914 2.506326 1.524001 2.531156 3.007154 27 C 3.587847 3.567803 2.536758 3.624013 3.676451 28 C 4.217583 4.697859 3.806900 4.769331 4.685512 29 C 4.521859 5.053482 4.347885 5.121483 5.139295 30 C 4.218850 4.367510 3.843107 4.414574 4.681708 31 C 3.563528 3.090529 2.553902 3.112149 3.644759 32 H 3.131930 4.459647 5.181408 6.616779 7.566026 33 H 1.081521 2.857831 3.534896 4.811595 5.839041 34 H 4.335955 2.641024 1.931134 2.514723 3.078178 35 H 4.880566 2.763628 2.165413 1.093049 2.160093 36 H 8.138743 5.719285 5.869331 4.950118 5.679195 37 H 8.627296 6.511678 6.807064 6.303964 7.043400 38 H 10.116580 8.304763 8.554921 8.274619 8.861844 39 H 8.650855 7.269027 6.959433 7.081227 7.203134 40 H 6.859299 5.126752 4.640941 4.613297 4.772150 41 H 3.896888 3.818954 2.739078 3.875388 3.820023 42 H 5.345475 6.098428 5.430804 6.173394 6.108628 43 H 4.874330 5.044106 4.688131 5.085063 5.398925 44 H 2.738726 1.091277 2.188682 2.812188 4.235755 45 H 3.312566 1.091479 2.178692 2.764585 4.187956 46 H 5.997292 4.197188 2.769113 2.164536 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715913 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861078 6.236533 5.759901 10.323070 6.779286 27 C 4.887446 7.253961 6.587901 10.602162 7.421273 28 C 6.137513 8.538924 7.937886 11.949954 8.802698 29 C 6.574840 8.974088 8.561760 12.972709 9.575969 30 C 5.854060 8.178068 7.946996 12.753230 9.093314 31 C 4.505956 6.812645 6.585397 11.492645 7.752479 32 H 6.796839 8.031602 7.134225 9.002405 7.239979 33 H 5.689145 7.595956 7.198526 11.306318 8.075353 34 H 2.495765 4.251786 3.235778 7.130276 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601191 2.936190 37 H 4.817970 2.735477 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775723 4.026679 2.685354 4.598117 2.150419 41 H 4.926014 7.182858 6.340643 9.870757 6.988761 42 H 7.640074 10.040859 9.639958 13.998113 10.649515 43 H 6.487424 8.717773 8.630202 13.626599 9.850526 44 H 3.344544 5.071136 4.942033 9.817044 6.063126 45 H 2.570087 3.922079 3.504009 8.052605 4.427761 46 H 2.756712 4.791866 4.175186 8.555640 5.069991 47 H 2.695438 4.495007 4.396463 9.427641 5.581927 48 H 3.437629 5.711866 5.399781 10.230796 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039269 9.088217 9.051437 7.958903 6.743577 27 C 8.741862 9.660661 9.427677 8.221712 7.128736 28 C 10.123737 11.046651 10.796262 9.572098 8.499424 29 C 10.855952 11.877913 11.756396 10.590668 9.437924 30 C 10.305155 11.424355 11.464034 10.394457 9.156281 31 C 8.941878 10.082107 10.177188 9.156386 7.889050 32 H 8.037872 8.492148 8.202400 7.416444 6.900918 33 H 9.087128 10.060658 10.124572 9.229542 8.163883 34 H 5.159282 6.045115 5.876339 4.760268 3.578621 35 H 6.797744 8.069431 8.394877 7.546076 6.169952 36 H 2.925080 4.245386 5.260859 5.279033 4.282778 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330694 9.134857 8.768148 7.507083 6.515310 42 H 11.935340 12.947754 12.800229 11.615190 10.482594 43 H 11.012037 12.183275 12.308777 11.288453 10.018299 44 H 7.008972 8.169723 8.489831 7.733237 6.498560 45 H 5.362469 6.454205 6.740741 6.028574 4.845895 46 H 6.426897 7.412569 7.281959 6.126560 4.895082 47 H 6.781604 7.935101 8.076614 7.110928 5.798676 48 H 7.826552 8.927475 8.917204 7.806497 6.524547 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469485 6.254175 7.026247 7.080644 33 H 3.040259 3.527255 3.895282 3.877552 3.430222 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287527 8.327888 9.606347 10.008032 9.165497 37 H 8.326428 9.167705 10.531452 11.147439 10.472957 38 H 10.061839 10.679253 12.065395 12.865174 12.364995 39 H 8.196430 8.277195 9.579711 10.692816 10.636775 40 H 5.934628 6.204059 7.555323 8.545891 8.357354 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914030 4.965435 4.031943 45 H 3.457133 4.471222 5.688211 6.113001 5.416575 46 H 3.348274 3.695841 4.802796 5.519163 5.292185 47 H 4.008166 4.731924 5.658274 5.991891 5.437158 48 H 2.668163 3.178418 3.940008 4.283142 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950611 4.913426 0.000000 35 H 2.795592 7.125433 4.725419 3.519429 0.000000 36 H 7.804268 8.852309 8.521405 5.292209 5.201298 37 H 9.091319 8.502481 9.252838 5.688023 6.804483 38 H 11.009251 9.259754 10.901143 7.068920 8.938572 39 H 9.471130 7.452662 9.514668 5.040307 8.089229 40 H 7.146263 6.508795 7.576453 2.788269 5.628598 41 H 3.371775 5.127276 4.112860 3.184808 4.515876 42 H 3.388295 7.785677 4.639514 6.936893 6.027646 43 H 2.134419 7.874709 3.947426 6.557148 4.532979 44 H 2.797408 5.164552 2.698688 3.628766 2.582694 45 H 4.098317 4.601373 3.800509 2.523081 3.094027 46 H 4.289818 7.314886 6.172593 2.630113 3.062831 47 H 4.443118 8.542948 6.760332 3.901388 2.515376 48 H 3.113498 7.776569 5.645932 3.730011 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305728 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752447 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869283 10.176453 7.457801 5.543094 42 H 11.070240 12.230536 13.939314 11.678441 9.571269 43 H 9.653209 11.094016 13.090612 11.585119 9.263788 44 H 5.957518 7.007671 8.972116 8.262012 6.071071 45 H 4.828192 5.471332 7.275503 6.600918 4.537682 46 H 5.804936 6.862504 8.439998 6.354709 4.010030 47 H 5.388610 6.970178 8.868772 7.527609 5.132660 48 H 6.710721 8.106134 9.919338 8.072245 5.681534 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962646 4.503873 0.000000 45 H 4.552244 7.168347 6.065371 1.778310 0.000000 46 H 3.524324 6.482469 6.128965 4.755613 4.375894 47 H 4.897004 6.912707 6.021864 4.917777 4.847731 48 H 3.518097 5.185990 4.624886 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118078648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000003 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3058 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000091 -0.000003183 -0.000001392 2 9 -0.000001114 -0.000001330 -0.000000301 3 9 0.000001191 0.000003283 0.000001112 4 8 0.000000484 0.000001005 0.000000317 5 7 -0.000002461 0.000000795 0.000000864 6 7 -0.000002264 0.000001761 0.000001840 7 7 -0.000003476 0.000002642 0.000002361 8 7 0.000000764 -0.000001023 -0.000000701 9 7 0.000001257 0.000001161 0.000000138 10 6 -0.000002506 0.000002129 0.000001409 11 6 -0.000002447 0.000001290 0.000001205 12 6 -0.000001487 -0.000000236 0.000000320 13 6 -0.000000044 -0.000000168 0.000000170 14 6 0.000000640 -0.000001106 -0.000000674 15 6 0.000001981 -0.000000961 -0.000001061 16 6 0.000000309 -0.000001698 -0.000000905 17 6 0.000000161 -0.000002950 -0.000001310 18 6 0.000000365 -0.000001658 -0.000000838 19 6 0.000001221 0.000000662 0.000000110 20 6 0.000000546 -0.000001052 -0.000000675 21 6 0.000000134 -0.000001623 -0.000000733 22 6 0.000000057 -0.000000953 -0.000000466 23 6 0.000000869 0.000000132 -0.000000236 24 6 0.000001377 0.000000728 -0.000000483 25 6 0.000001332 0.000000027 -0.000000328 26 6 0.000000113 0.000000491 0.000000195 27 6 0.000000588 0.000001669 0.000000631 28 6 0.000000765 0.000002134 0.000000528 29 6 0.000000156 0.000001417 0.000000630 30 6 -0.000000383 0.000000202 0.000000210 31 6 -0.000000363 -0.000000235 -0.000000158 32 1 -0.000003088 0.000003172 0.000002384 33 1 -0.000002732 0.000000938 0.000001321 34 1 0.000000554 0.000000626 0.000000025 35 1 0.000000176 -0.000001930 -0.000000843 36 1 -0.000000058 -0.000003676 -0.000001582 37 1 -0.000000389 -0.000002538 -0.000000984 38 1 -0.000000086 -0.000001510 -0.000000626 39 1 0.000001950 0.000001562 0.000000122 40 1 0.000001632 0.000000530 -0.000000232 41 1 0.000001011 0.000002272 0.000000721 42 1 0.000000284 0.000001768 0.000000700 43 1 -0.000000784 -0.000000408 0.000000075 44 1 -0.000001968 -0.000001010 0.000000261 45 1 -0.000001665 -0.000000663 0.000000205 46 1 0.000002530 -0.000000159 -0.000000832 47 1 0.000002581 -0.000001719 -0.000001542 48 1 0.000002199 -0.000000608 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000095 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= -2.09D-11 DEPred=-1.77D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.04175619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495691D-03 Quartic linear search produced a step of -0.25004. Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 -0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 -0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 -0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 -0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 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D10 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 -0.00000 -0.00000 -3.07848 D13 0.07125 0.00000 0.00000 -0.00001 -0.00000 0.07125 D14 -1.57554 -0.00000 0.00000 -0.00000 -0.00000 -1.57554 D15 2.56947 -0.00000 0.00000 -0.00000 -0.00000 2.56947 D16 0.51649 -0.00000 0.00000 -0.00000 -0.00000 0.51649 D17 1.48811 0.00000 0.00000 0.00000 0.00000 1.48811 D18 -0.65006 -0.00000 -0.00000 0.00000 0.00000 -0.65006 D19 -2.70304 0.00000 0.00000 0.00000 0.00000 -2.70304 D20 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 -0.00000 -0.00000 -0.00000 -0.00000 -3.12777 D28 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0.00000 0.00411 D101 -3.11038 0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 0.00000 0.00000 0.02563 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.358568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944586 6.662037 2 9 0 -2.015804 10.801282 2.890775 3 9 0 2.345743 9.537572 -0.061191 4 8 0 1.107303 8.410618 4.436693 5 7 0 1.135657 11.166830 5.059070 6 7 0 2.180015 10.896472 5.867472 7 7 0 2.709471 12.546086 4.417482 8 7 0 -0.482224 7.355794 6.490058 9 7 0 3.711464 4.228872 12.043211 10 6 0 3.096602 11.747733 5.447574 11 6 0 1.470255 12.146278 4.199438 12 6 0 -0.086468 10.391512 5.136534 13 6 0 -0.045270 9.172127 4.180292 14 6 0 -1.329641 8.305972 4.364293 15 6 0 -1.301546 7.077270 3.445357 16 6 0 -1.462144 7.859048 5.796981 17 6 0 -2.194859 7.254590 8.033993 18 6 0 -0.875717 7.013207 7.768939 19 6 0 2.937660 4.701859 11.323420 20 6 0 0.107756 6.425903 8.697056 21 6 0 -0.142620 6.375338 10.074514 22 6 0 0.779783 5.807975 10.939363 23 6 0 1.975778 5.288819 10.429601 24 6 0 2.242282 5.341807 9.057278 25 6 0 1.310334 5.908250 8.200328 26 6 0 0.058546 9.665420 2.742076 27 6 0 1.172720 9.356783 1.962738 28 6 0 1.261833 9.847917 0.669269 29 6 0 0.281022 10.645959 0.102859 30 6 0 -0.835389 10.960055 0.871440 31 6 0 -0.924253 10.467949 2.162706 32 1 0 4.075251 11.798980 5.903071 33 1 0 0.787090 12.529969 3.453948 34 1 0 0.981000 7.981512 5.302113 35 1 0 -2.195646 8.925365 4.117018 36 1 0 -2.751484 7.049386 8.936277 37 1 0 -1.056490 6.797103 10.478919 38 1 0 0.584931 5.771919 12.005123 39 1 0 3.171383 4.938509 8.670654 40 1 0 1.505975 5.946987 7.135029 41 1 0 1.964459 8.741299 2.369789 42 1 0 0.393646 11.009108 -0.911514 43 1 0 -1.635848 11.580353 0.485824 44 1 0 -0.933740 11.037844 4.901436 45 1 0 -0.172718 10.050777 6.169872 46 1 0 -0.412662 6.478403 3.654116 47 1 0 -2.188556 6.461740 3.609461 48 1 0 -1.281109 7.383873 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824993 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662377 4.225984 4.799450 0.000000 5 N 5.454577 3.842765 5.507800 2.825750 0.000000 6 N 5.983051 5.145356 6.084664 3.062240 1.348069 7 N 7.641350 5.263402 5.407584 4.435021 2.188806 8 N 2.555611 5.213262 7.461663 2.802776 4.380555 9 N 9.344183 12.639829 13.287740 9.062437 10.175867 10 C 7.256665 5.793935 5.982900 4.014415 2.081751 11 C 6.585857 3.959068 5.071960 3.760742 1.345452 12 C 4.073056 2.988927 5.801829 2.416363 1.449382 13 C 4.022415 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978028 5.883044 2.440264 3.839912 15 C 3.722920 3.832231 5.625982 2.926280 5.026781 16 C 1.734530 4.172447 7.185794 2.959167 4.270188 17 C 1.717148 6.250103 9.558299 5.018091 5.937013 18 C 2.539682 6.280589 8.835223 4.121770 5.351785 19 C 8.189206 11.526027 12.383209 8.033188 9.180695 20 C 3.984725 7.574058 9.560228 4.805089 6.063655 21 C 4.697107 8.643143 10.905237 6.122883 7.053160 22 C 6.072069 9.875637 11.720680 7.011828 7.963782 23 C 6.755771 10.156470 11.324553 6.812842 8.006211 24 C 6.293484 9.271620 10.038009 5.661765 7.151306 25 C 4.977499 7.949611 9.082773 4.524159 6.127861 26 C 5.240028 2.369647 3.620210 2.355026 2.963589 27 C 6.417395 3.621397 2.346265 2.649521 3.586770 28 C 7.575371 4.072701 1.343409 4.035244 4.585390 29 C 7.800305 3.615524 2.349150 4.945868 5.056257 30 C 6.866684 2.344419 3.607334 4.794237 4.632928 31 C 5.546923 1.353765 4.062536 3.678430 3.622235 32 H 8.060470 6.868063 6.608902 4.737085 3.123005 33 H 6.736596 3.340919 4.872376 4.247044 2.134494 34 H 4.172159 4.769329 5.748816 0.974185 3.198318 35 H 2.833387 2.248351 6.201326 3.358069 4.124222 36 H 2.453231 7.153045 10.636128 6.081895 6.862649 37 H 4.418210 8.633288 11.409613 6.617697 7.298958 38 H 6.771838 10.729850 12.762310 8.032231 8.812266 39 H 7.120624 9.730675 9.903443 5.851700 7.481959 40 H 4.918030 7.347163 8.085982 3.675518 5.629699 41 H 6.583257 4.511924 2.586329 2.261893 3.715150 42 H 8.832775 4.506222 2.588271 5.988721 6.018582 43 H 7.288764 2.556385 4.508353 5.760335 5.363471 44 H 4.097119 2.295558 6.134615 3.359191 2.079397 45 H 3.530533 3.835715 6.740340 2.707857 2.047267 46 H 4.207394 4.673333 5.547145 2.579956 5.133472 47 H 3.480951 4.402043 6.595021 3.917286 5.940508 48 H 4.618734 3.530171 4.882213 3.304298 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435963 0.000000 9 N 9.216397 11.328362 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020667 0.000000 11 C 2.201843 1.320244 5.657548 11.368074 2.088464 12 C 2.434379 3.602291 3.347273 10.005229 3.473905 13 C 3.282047 4.362161 2.970693 10.018699 4.255714 14 C 4.613884 5.856264 2.477868 10.049938 5.710590 15 C 5.707382 6.851367 3.165292 10.352137 6.720550 16 C 4.743020 6.424462 1.301486 8.885932 6.002176 17 C 6.090700 8.070411 2.308050 7.753286 7.407932 18 C 5.294603 7.395849 1.381209 6.860332 6.601802 19 C 8.289429 10.453514 6.488480 1.157837 9.175793 20 C 5.682146 7.908243 2.466498 5.386131 6.914782 21 C 6.598067 8.843900 3.731615 4.830843 7.795112 22 C 7.319667 9.573963 4.876958 3.508105 8.414757 23 C 7.231908 9.452608 5.082731 2.596118 8.233736 24 C 6.405704 8.581819 4.250846 3.508976 7.402413 25 C 5.575027 7.767135 2.869437 4.832544 6.698356 26 C 3.972936 4.258241 4.435558 11.375895 4.570068 27 C 4.316508 4.308019 5.219140 11.591231 4.643495 28 C 5.381806 4.839924 6.567647 12.920561 5.459658 29 C 6.074512 5.303189 7.225237 13.982809 6.140632 30 C 5.835841 5.258891 6.684631 13.812717 6.084569 31 C 4.852360 4.754641 5.348539 12.571409 5.347473 32 H 2.099454 2.151859 6.391950 9.753984 1.080675 33 H 3.230116 2.150396 6.131983 12.297789 3.149647 34 H 3.202227 4.960395 1.985890 8.184140 4.322193 35 H 5.108400 6.104102 3.321248 10.944200 6.143616 36 H 6.966872 8.969685 3.350733 7.705714 8.273187 37 H 6.967440 9.163748 4.068529 5.637038 8.189710 38 H 8.153287 10.391117 5.836388 3.486782 9.220645 39 H 6.658676 8.728005 4.893578 3.488468 7.533882 40 H 5.153488 7.237512 2.520646 5.648570 6.247100 41 H 4.114003 4.384574 4.988236 10.816150 4.448949 42 H 7.011309 6.010286 8.300429 14.993479 6.949067 43 H 6.632544 5.939054 7.431593 14.704122 6.858794 44 H 3.263231 3.972655 4.035478 10.906189 4.128663 45 H 2.518332 4.195766 2.731528 9.136605 3.753642 46 H 5.580345 6.866383 2.969381 9.614870 6.580066 47 H 6.621924 7.852569 3.465364 10.532050 7.697615 48 H 6.029987 6.830435 4.170223 11.310436 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434285 2.956696 2.519007 1.506616 2.483366 17 C 7.215642 4.762442 4.811309 3.914166 4.678144 18 C 6.677824 4.354929 4.269539 3.670000 4.344974 19 C 10.407871 8.932808 8.938985 8.923505 9.256205 20 C 7.403219 5.333019 5.288319 4.936963 5.476381 21 C 8.391760 6.365253 6.524827 6.143532 6.766206 22 C 9.277792 7.445269 7.594951 7.343106 7.880557 23 C 9.278751 7.635895 7.630110 7.537703 7.919537 24 C 8.396158 6.804031 6.609784 6.600683 6.860336 25 C 7.412536 5.606918 5.352686 5.237719 5.549619 26 C 3.204915 2.506326 1.524001 2.531157 3.007154 27 C 3.587846 3.567801 2.536758 3.624015 3.676455 28 C 4.217581 4.697858 3.806900 4.769333 4.685515 29 C 4.521857 5.053482 4.347885 5.121484 5.139295 30 C 4.218849 4.367511 3.843107 4.414574 4.681706 31 C 3.563528 3.090531 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181410 6.616782 7.566032 33 H 1.081521 2.857831 3.534898 4.811594 5.839041 34 H 4.335959 2.641024 1.931134 2.514726 3.078183 35 H 4.880563 2.763626 2.165412 1.093049 2.160093 36 H 8.138737 5.719280 5.869329 4.950119 5.679199 37 H 8.627282 6.511666 6.807056 6.303962 7.043404 38 H 10.116569 8.304754 8.554914 8.274617 8.861848 39 H 8.650870 7.269033 6.959435 7.081227 7.203133 40 H 6.859314 5.126760 4.640945 4.613297 4.772148 41 H 3.896887 3.818951 2.739077 3.875391 3.820030 42 H 5.345472 6.098428 5.430804 6.173395 6.108629 43 H 4.874328 5.044108 4.688132 5.085062 5.398921 44 H 2.738726 1.091277 2.188682 2.812185 4.235752 45 H 3.312566 1.091479 2.178692 2.764585 4.187957 46 H 5.997296 4.197189 2.769114 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239952 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721348 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759899 10.323067 6.779283 27 C 4.887447 7.253960 6.587899 10.602156 7.421270 28 C 6.137514 8.538923 7.937884 11.949947 8.802694 29 C 6.574841 8.974088 8.561759 12.972704 9.575966 30 C 5.854060 8.178068 7.946994 12.753227 9.093312 31 C 4.505956 6.812644 6.585396 11.492643 7.752477 32 H 6.796842 8.031599 7.134225 9.002412 7.239981 33 H 5.689144 7.595950 7.198523 11.306319 8.075351 34 H 2.495766 4.251783 3.235775 7.130272 3.835115 35 H 2.120691 4.258424 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817969 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026677 2.685354 4.598118 2.150420 41 H 4.926015 7.182857 6.340640 9.870750 6.988756 42 H 7.640075 10.040859 9.639957 13.998108 10.649512 43 H 6.487424 8.717773 8.630201 13.626597 9.850524 44 H 3.344541 5.071128 4.942028 9.817043 6.063121 45 H 2.570087 3.922074 3.504005 8.052604 4.427757 46 H 2.756713 4.791870 4.175189 8.555641 5.069993 47 H 2.695439 4.495012 4.396467 9.427643 5.581931 48 H 3.437629 5.711869 5.399783 10.230797 6.521905 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039263 9.088211 9.051434 7.958901 6.743576 27 C 8.741856 9.660654 9.427672 8.221709 7.128734 28 C 10.123730 11.046644 10.796257 9.572095 8.499422 29 C 10.855947 11.877907 11.756392 10.590665 9.437923 30 C 10.305151 11.424351 11.464031 10.394456 9.156280 31 C 8.941874 10.082103 10.177186 9.156386 7.889050 32 H 8.037865 8.492143 8.202405 7.416460 6.900932 33 H 9.087120 10.060651 10.124572 9.229549 8.163889 34 H 5.159276 6.045109 5.876334 4.760267 3.578621 35 H 6.797743 8.069429 8.394876 7.546075 6.169951 36 H 2.925080 4.245386 5.260857 5.279031 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330686 9.134848 8.768141 7.507079 6.515308 42 H 11.935335 12.947748 12.800224 11.615187 10.482592 43 H 11.012033 12.183271 12.308774 11.288453 10.018299 44 H 7.008963 8.169716 8.489828 7.733239 6.498561 45 H 5.362461 6.454198 6.740739 6.028577 4.845898 46 H 6.426901 7.412572 7.281960 6.126560 4.895083 47 H 6.781610 7.935107 8.076616 7.110927 5.798676 48 H 7.826554 8.927477 8.917205 7.806497 6.524547 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469482 6.254170 7.026242 7.080641 33 H 3.040260 3.527256 3.895282 3.877550 3.430221 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021558 4.969128 5.020737 4.064977 36 H 7.287526 8.327887 9.606347 10.008032 9.165497 37 H 8.326421 9.167697 10.531444 11.147433 10.472951 38 H 10.061833 10.679244 12.065386 12.865167 12.364989 39 H 8.196431 8.277194 9.579709 10.692815 10.636775 40 H 5.934630 6.204061 7.555324 8.545892 8.357355 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987366 4.914031 4.965437 4.031946 45 H 3.457133 4.471220 5.688209 6.113000 5.416577 46 H 3.348274 3.695844 4.802798 5.519162 5.292182 47 H 4.008166 4.731928 5.658278 5.991892 5.437156 48 H 2.668164 3.178424 3.940013 4.283143 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950616 4.913428 0.000000 35 H 2.795593 7.125432 4.725415 3.519430 0.000000 36 H 7.804268 8.852305 8.521398 5.292206 5.201298 37 H 9.091314 8.502466 9.252824 5.688014 6.804480 38 H 11.009246 9.259743 10.901133 7.068912 8.938570 39 H 9.471131 7.452688 9.514681 5.040309 8.089228 40 H 7.146265 6.508819 7.576464 2.788274 5.628598 41 H 3.371775 5.127273 4.112860 3.184806 4.515879 42 H 3.388295 7.785671 4.639513 6.936893 6.027649 43 H 2.134419 7.874707 3.947425 6.557148 4.532980 44 H 2.797412 5.164551 2.698688 3.628765 2.582690 45 H 4.098319 4.601373 3.800509 2.523079 3.094026 46 H 4.289815 7.314896 6.172595 2.630119 3.062831 47 H 4.443116 8.542954 6.760331 3.901393 2.515376 48 H 3.113494 7.776575 5.645931 3.730016 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869273 10.176442 7.457800 5.543095 42 H 11.070240 12.230529 13.939306 11.678439 9.571270 43 H 9.653209 11.094011 13.090608 11.585120 9.263789 44 H 5.957510 7.007658 8.972107 8.262017 6.071077 45 H 4.828186 5.471319 7.275494 6.600925 4.537690 46 H 5.804940 6.862508 8.440002 6.354707 4.010028 47 H 5.388616 6.970186 8.868779 7.527606 5.132656 48 H 6.710725 8.106137 9.919340 8.072244 5.681533 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962648 4.503876 0.000000 45 H 4.552240 7.168347 6.065373 1.778310 0.000000 46 H 3.524330 6.482469 6.128960 4.755611 4.375896 47 H 4.897011 6.912709 6.021860 4.917774 4.847732 48 H 3.518106 5.185991 4.624880 4.443370 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118666913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000010 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000003119 -0.000001349 2 9 -0.000000967 -0.000001373 -0.000000317 3 9 0.000001270 0.000003250 0.000001037 4 8 0.000000586 0.000001121 0.000000229 5 7 -0.000002120 0.000000889 0.000001142 6 7 -0.000002323 0.000001605 0.000001299 7 7 -0.000003005 0.000002457 0.000001969 8 7 0.000000618 -0.000000994 -0.000000586 9 7 0.000001259 0.000001209 0.000000165 10 6 -0.000002859 0.000002319 0.000001967 11 6 -0.000002875 0.000001169 0.000001447 12 6 -0.000001404 -0.000000230 0.000000273 13 6 -0.000000183 -0.000000101 0.000000041 14 6 0.000000634 -0.000001090 -0.000000723 15 6 0.000002094 -0.000000894 -0.000001007 16 6 0.000000584 -0.000001751 -0.000000801 17 6 0.000000082 -0.000003065 -0.000001375 18 6 0.000000481 -0.000001603 -0.000000960 19 6 0.000000987 0.000000758 -0.000000131 20 6 0.000000560 -0.000001106 -0.000000650 21 6 0.000000160 -0.000001581 -0.000000740 22 6 0.000000284 -0.000001154 -0.000000579 23 6 0.000000992 0.000000090 -0.000000232 24 6 0.000001458 0.000000742 -0.000000045 25 6 0.000001221 0.000000010 -0.000000336 26 6 0.000000087 0.000000565 0.000000207 27 6 0.000000587 0.000001665 0.000000559 28 6 0.000000654 0.000002115 0.000000718 29 6 0.000000244 0.000001395 0.000000560 30 6 -0.000000413 0.000000217 0.000000231 31 6 -0.000000487 -0.000000218 0.000000043 32 1 -0.000003039 0.000003183 0.000002345 33 1 -0.000002775 0.000000993 0.000001250 34 1 0.000000444 0.000000525 0.000000134 35 1 0.000000130 -0.000001939 -0.000000914 36 1 -0.000000088 -0.000003679 -0.000001616 37 1 -0.000000419 -0.000002611 -0.000000997 38 1 -0.000000132 -0.000001561 -0.000000654 39 1 0.000001919 0.000001674 0.000000133 40 1 0.000001658 0.000000608 -0.000000235 41 1 0.000000997 0.000002268 0.000000673 42 1 0.000000274 0.000001785 0.000000678 43 1 -0.000000769 -0.000000389 0.000000058 44 1 -0.000002022 -0.000000987 0.000000190 45 1 -0.000001650 -0.000000657 0.000000185 46 1 0.000002528 -0.000000175 -0.000000833 47 1 0.000002549 -0.000001738 -0.000001528 48 1 0.000002186 -0.000000597 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000047 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= -3.96D-11 DEPred=-1.36D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.64259726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.057258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.944582 6.662035 2 9 0 -2.015803 10.801290 2.890777 3 9 0 2.345732 9.537563 -0.061199 4 8 0 1.107303 8.410622 4.436692 5 7 0 1.135660 11.166829 5.059073 6 7 0 2.180014 10.896467 5.867479 7 7 0 2.709483 12.546074 4.417485 8 7 0 -0.482223 7.355797 6.490059 9 7 0 3.711466 4.228882 12.043215 10 6 0 3.096607 11.747722 5.447580 11 6 0 1.470266 12.146272 4.199439 12 6 0 -0.086468 10.391516 5.136534 13 6 0 -0.045270 9.172131 4.180291 14 6 0 -1.329641 8.305974 4.364294 15 6 0 -1.301543 7.077272 3.445358 16 6 0 -1.462144 7.859050 5.796981 17 6 0 -2.194861 7.254583 8.033989 18 6 0 -0.875718 7.013205 7.768937 19 6 0 2.937662 4.701867 11.323423 20 6 0 0.107755 6.425903 8.697055 21 6 0 -0.142626 6.375328 10.074512 22 6 0 0.779777 5.807967 10.939363 23 6 0 1.975779 5.288823 10.429602 24 6 0 2.242289 5.341821 9.057281 25 6 0 1.310339 5.908260 8.200330 26 6 0 0.058544 9.665423 2.742075 27 6 0 1.172714 9.356781 1.962734 28 6 0 1.261825 9.847913 0.669264 29 6 0 0.281016 10.645959 0.102856 30 6 0 -0.835392 10.960059 0.871440 31 6 0 -0.924255 10.467954 2.162707 32 1 0 4.075255 11.798964 5.903079 33 1 0 0.787105 12.529966 3.453947 34 1 0 0.980998 7.981514 5.302111 35 1 0 -2.195646 8.925366 4.117018 36 1 0 -2.751488 7.049376 8.936271 37 1 0 -1.056501 6.797084 10.478915 38 1 0 0.584921 5.771904 12.005121 39 1 0 3.171394 4.938532 8.670660 40 1 0 1.505985 5.947005 7.135033 41 1 0 1.964453 8.741295 2.369783 42 1 0 0.393638 11.009106 -0.911518 43 1 0 -1.635851 11.580358 0.485825 44 1 0 -0.933738 11.037850 4.901434 45 1 0 -0.172722 10.050780 6.169871 46 1 0 -0.412657 6.478407 3.654116 47 1 0 -2.188552 6.461739 3.609465 48 1 0 -1.281111 7.383874 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824997 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454580 3.842765 5.507809 2.825746 0.000000 6 N 5.983049 5.145356 6.084678 3.062235 1.348069 7 N 7.641353 5.263406 5.407593 4.435010 2.188806 8 N 2.555611 5.213264 7.461663 2.802778 4.380552 9 N 9.344183 12.639829 13.287745 9.062439 10.175860 10 C 7.256665 5.793937 5.982914 4.014406 2.081751 11 C 6.585862 3.959072 5.071966 3.760733 1.345452 12 C 4.073060 2.988925 5.801832 2.416363 1.449382 13 C 4.022417 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839911 15 C 3.722917 3.832237 5.625975 2.926279 5.026780 16 C 1.734530 4.172450 7.185792 2.959168 4.270187 17 C 1.717148 6.250106 9.558298 5.018093 5.937017 18 C 2.539683 6.280591 8.835223 4.121772 5.351785 19 C 8.189206 11.526027 12.383213 8.033190 9.180688 20 C 3.984725 7.574060 9.560230 4.805091 6.063653 21 C 4.697106 8.643146 10.905242 6.122888 7.053165 22 C 6.072068 9.875640 11.720685 7.011833 7.963784 23 C 6.755771 10.156471 11.324556 6.812844 8.006206 24 C 6.293486 9.271619 10.038010 5.661764 7.151295 25 C 4.977500 7.949611 9.082772 4.524158 6.127851 26 C 5.240029 2.369646 3.620210 2.355026 2.963592 27 C 6.417394 3.621397 2.346265 2.649522 3.586776 28 C 7.575369 4.072701 1.343409 4.035244 4.585398 29 C 7.800304 3.615524 2.349150 4.945869 5.056264 30 C 6.866685 2.344419 3.607334 4.794238 4.632933 31 C 5.546925 1.353764 4.062536 3.678431 3.622238 32 H 8.060468 6.868065 6.608918 4.737076 3.123005 33 H 6.736605 3.340925 4.872376 4.247036 2.134494 34 H 4.172159 4.769328 5.748816 0.974185 3.198315 35 H 2.833387 2.248355 6.201322 3.358069 4.124224 36 H 2.453230 7.153048 10.636127 6.081897 6.862653 37 H 4.418209 8.633294 11.409620 6.617704 7.298968 38 H 6.771837 10.729854 12.762317 8.032237 8.812271 39 H 7.120625 9.730673 9.903442 5.851697 7.481942 40 H 4.918032 7.347162 8.085978 3.675513 5.629682 41 H 6.583255 4.511924 2.586328 2.261894 3.715157 42 H 8.832774 4.506222 2.588272 5.988722 6.018590 43 H 7.288765 2.556385 4.508353 5.760336 5.363475 44 H 4.097128 2.295554 6.134616 3.359190 2.079397 45 H 3.530535 3.835710 6.740344 2.707857 2.047267 46 H 4.207394 4.673337 5.547135 2.579953 5.133468 47 H 3.480946 4.402052 6.595013 3.917284 5.940507 48 H 4.618730 3.530178 4.882206 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473417 6.435956 0.000000 9 N 9.216385 11.328345 7.629034 0.000000 10 C 1.319505 1.359532 5.760537 10.020649 0.000000 11 C 2.201843 1.320244 5.657544 11.368064 2.088464 12 C 2.434378 3.602291 3.347274 10.005229 3.473904 13 C 3.282046 4.362158 2.970694 10.018700 4.255712 14 C 4.613881 5.856261 2.477869 10.049939 5.710587 15 C 5.707378 6.851362 3.165291 10.352137 6.720545 16 C 4.743014 6.424459 1.301486 8.885932 6.002170 17 C 6.090699 8.070413 2.308050 7.753286 7.407931 18 C 5.294598 7.395846 1.381209 6.860332 6.601796 19 C 8.289417 10.453499 6.488480 1.157837 9.175776 20 C 5.682139 7.908237 2.466498 5.386131 6.914773 21 C 6.598067 8.843901 3.731615 4.830843 7.795110 22 C 7.319665 9.573961 4.876959 3.508104 8.414752 23 C 7.231898 9.452596 5.082731 2.596118 8.233721 24 C 6.405686 8.581797 4.250846 3.508976 7.402389 25 C 5.575010 7.767116 2.869437 4.832544 6.698335 26 C 3.972940 4.258242 4.435559 11.375897 4.570071 27 C 4.316517 4.308022 5.219140 11.591234 4.643503 28 C 5.381818 4.839932 6.567648 12.920565 5.459670 29 C 6.074522 5.303198 7.225237 13.982812 6.140644 30 C 5.835848 5.258899 6.684632 13.812719 6.084578 31 C 4.852364 4.754646 5.348541 12.571411 5.347478 32 H 2.099454 2.151859 6.391939 9.753960 1.080675 33 H 3.230116 2.150396 6.131982 12.297781 3.149647 34 H 3.202223 4.960386 1.985890 8.184142 4.322185 35 H 5.108400 6.104105 3.321248 10.944201 6.143616 36 H 6.966872 8.969690 3.350733 7.705715 8.273188 37 H 6.967447 9.163758 4.068530 5.637038 8.189716 38 H 8.153289 10.391120 5.836388 3.486782 9.220646 39 H 6.658652 8.727975 4.893578 3.488468 7.533850 40 H 5.153464 7.237485 2.520646 5.648570 6.247071 41 H 4.114014 4.384575 4.988236 10.816155 4.448956 42 H 7.011321 6.010298 8.300430 14.993482 6.949080 43 H 6.632550 5.939064 7.431594 14.704123 6.858803 44 H 3.263231 3.972657 4.035482 10.906191 4.128664 45 H 2.518331 4.195766 2.731528 9.136606 3.753641 46 H 5.580338 6.866372 2.969381 9.614871 6.580055 47 H 6.621919 7.852565 3.465360 10.532047 7.697609 48 H 6.029987 6.830434 4.170223 11.310438 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215647 4.762448 4.811312 3.914166 4.678140 18 C 6.677824 4.354934 4.269542 3.670000 4.344971 19 C 10.407862 8.932809 8.938987 8.923506 9.256205 20 C 7.403217 5.333022 5.288322 4.936963 5.476380 21 C 8.391764 6.365261 6.524832 6.143533 6.766203 22 C 9.277794 7.445275 7.594956 7.343107 7.880555 23 C 9.278744 7.635896 7.630112 7.537703 7.919537 24 C 8.396143 6.804027 6.609783 6.600683 6.860337 25 C 7.412524 5.606916 5.352686 5.237720 5.549620 26 C 3.204915 2.506326 1.524001 2.531157 3.007154 27 C 3.587848 3.567804 2.536758 3.624012 3.676450 28 C 4.217586 4.697861 3.806900 4.769330 4.685511 29 C 4.521863 5.053484 4.347885 5.121483 5.139293 30 C 4.218855 4.367511 3.843107 4.414575 4.681707 31 C 3.563532 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459646 5.181407 6.616777 7.566025 33 H 1.081521 2.857831 3.534895 4.811596 5.839042 34 H 4.335952 2.641024 1.931133 2.514723 3.078179 35 H 4.880567 2.763627 2.165412 1.093049 2.160093 36 H 8.138743 5.719286 5.869332 4.950118 5.679195 37 H 8.627294 6.511678 6.807063 6.303964 7.043400 38 H 10.116575 8.304762 8.554920 8.274618 8.861844 39 H 8.650848 7.269026 6.959432 7.081227 7.203135 40 H 6.859294 5.126752 4.640941 4.613297 4.772151 41 H 3.896888 3.818955 2.739077 3.875388 3.820021 42 H 5.345479 6.098430 5.430804 6.173394 6.108627 43 H 4.874335 5.044107 4.688132 5.085063 5.398924 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861079 6.236533 5.759901 10.323069 6.779285 27 C 4.887446 7.253960 6.587900 10.602159 7.421272 28 C 6.137513 8.538924 7.937885 11.949951 8.802696 29 C 6.574840 8.974089 8.561760 12.972707 9.575968 30 C 5.854061 8.178069 7.946996 12.753229 9.093314 31 C 4.505958 6.812646 6.585398 11.492645 7.752479 32 H 6.796835 8.031595 7.134216 9.002390 7.239968 33 H 5.689146 7.595958 7.198526 11.306312 8.075351 34 H 2.495764 4.251784 3.235776 7.130275 3.835118 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735477 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185235 5.879297 4.636431 2.673536 3.405709 40 H 3.775724 4.026679 2.685354 4.598117 2.150420 41 H 4.926013 7.182857 6.340641 9.870754 6.988758 42 H 7.640074 10.040860 9.639958 13.998111 10.649514 43 H 6.487425 8.717775 8.630203 13.626599 9.850526 44 H 3.344546 5.071139 4.942035 9.817045 6.063127 45 H 2.570085 3.922079 3.504009 8.052606 4.427761 46 H 2.756714 4.791867 4.175188 8.555642 5.069993 47 H 2.695437 4.495004 4.396460 9.427639 5.581925 48 H 3.437629 5.711865 5.399782 10.230798 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039268 9.088216 9.051436 7.958901 6.743576 27 C 8.741861 9.660660 9.427675 8.221709 7.128734 28 C 10.123735 11.046649 10.796260 9.572095 8.499422 29 C 10.855951 11.877912 11.756394 10.590666 9.437923 30 C 10.305155 11.424355 11.464033 10.394456 9.156280 31 C 8.941879 10.082107 10.177188 9.156385 7.889050 32 H 8.037860 8.492135 8.202386 7.416431 6.900906 33 H 9.087126 10.060655 10.124568 9.229537 8.163879 34 H 5.159281 6.045114 5.876337 4.760266 3.578620 35 H 6.797744 8.069430 8.394876 7.546076 6.169951 36 H 2.925080 4.245386 5.260859 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330692 9.134854 8.768145 7.507080 6.515307 42 H 11.935339 12.947753 12.800227 11.615187 10.482592 43 H 11.012037 12.183275 12.308776 11.288453 10.018299 44 H 7.008973 8.169724 8.489832 7.733238 6.498561 45 H 5.362469 6.454205 6.740742 6.028574 4.845896 46 H 6.426899 7.412571 7.281961 6.126562 4.895085 47 H 6.781602 7.935099 8.076612 7.110926 5.798674 48 H 7.826552 8.927476 8.917206 7.806499 6.524549 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469491 6.254183 7.026255 7.080651 33 H 3.040258 3.527254 3.895282 3.877554 3.430226 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969125 5.020736 4.064977 36 H 7.287528 8.327887 9.606347 10.008033 9.165499 37 H 8.326428 9.167704 10.531451 11.147439 10.472957 38 H 10.061839 10.679251 12.065393 12.865173 12.364995 39 H 8.196429 8.277192 9.579708 10.692814 10.636773 40 H 5.934627 6.204057 7.555320 8.545890 8.357353 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471223 5.688212 6.113001 5.416576 46 H 3.348271 3.695837 4.802791 5.519158 5.292182 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668165 3.178419 3.940008 4.283142 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974550 4.164679 0.000000 34 H 4.434888 4.950607 4.913423 0.000000 35 H 2.795594 7.125432 4.725422 3.519428 0.000000 36 H 7.804270 8.852303 8.521408 5.292207 5.201298 37 H 9.091320 8.502470 9.252838 5.688021 6.804482 38 H 11.009252 9.259741 10.901141 7.068918 8.938571 39 H 9.471129 7.452649 9.514662 5.040307 8.089229 40 H 7.146263 6.508785 7.576448 2.788269 5.628599 41 H 3.371775 5.127281 4.112857 3.184807 4.515876 42 H 3.388295 7.785687 4.639516 6.936893 6.027647 43 H 2.134419 7.874717 3.947432 6.557148 4.532980 44 H 2.797409 5.164552 2.698690 3.628767 2.582694 45 H 4.098317 4.601373 3.800510 2.523081 3.094024 46 H 4.289815 7.314883 6.172590 2.630113 3.062831 47 H 4.443120 8.542946 6.760333 3.901387 2.515377 48 H 3.113498 7.776573 5.645933 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305728 0.000000 38 H 4.709713 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869281 10.176450 7.457798 5.543090 42 H 11.070241 12.230535 13.939313 11.678438 9.571267 43 H 9.653211 11.094017 13.090613 11.585118 9.263788 44 H 5.957521 7.007672 8.972117 8.262012 6.071072 45 H 4.828192 5.471332 7.275503 6.600919 4.537683 46 H 5.804938 6.862505 8.440000 6.354711 4.010033 47 H 5.388607 6.970176 8.868770 7.527608 5.132659 48 H 6.710720 8.106134 9.919339 8.072248 5.681536 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524319 6.482465 6.128961 4.755612 4.375893 47 H 4.897002 6.912708 6.021866 4.917778 4.847729 48 H 3.518099 5.185990 4.624884 4.443372 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118071301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000009 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2472. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 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 0.000000109 -0.000003211 -0.000001435 2 9 -0.000001041 -0.000001384 -0.000000296 3 9 0.000001236 0.000003291 0.000001066 4 8 0.000000485 0.000000917 0.000000304 5 7 -0.000002281 0.000000862 0.000001040 6 7 -0.000002229 0.000001523 0.000001403 7 7 -0.000003264 0.000002456 0.000002172 8 7 0.000000652 -0.000000954 -0.000000712 9 7 0.000001225 0.000001190 0.000000126 10 6 -0.000002758 0.000002406 0.000001795 11 6 -0.000002575 0.000001302 0.000001330 12 6 -0.000001526 -0.000000322 0.000000353 13 6 -0.000000087 0.000000082 0.000000029 14 6 0.000000630 -0.000001137 -0.000000666 15 6 0.000002076 -0.000000914 -0.000001019 16 6 0.000000373 -0.000001755 -0.000000935 17 6 0.000000082 -0.000002911 -0.000001286 18 6 0.000000400 -0.000001696 -0.000000848 19 6 0.000001073 0.000000751 -0.000000045 20 6 0.000000617 -0.000001078 -0.000000655 21 6 0.000000104 -0.000001645 -0.000000719 22 6 0.000000335 -0.000001084 -0.000000579 23 6 0.000000951 0.000000087 -0.000000192 24 6 0.000001367 0.000000685 -0.000000097 25 6 0.000001277 0.000000077 -0.000000351 26 6 0.000000033 0.000000462 0.000000188 27 6 0.000000624 0.000001672 0.000000568 28 6 0.000000704 0.000002108 0.000000705 29 6 0.000000182 0.000001416 0.000000540 30 6 -0.000000348 0.000000197 0.000000219 31 6 -0.000000439 -0.000000232 0.000000006 32 1 -0.000003085 0.000003196 0.000002338 33 1 -0.000002759 0.000000947 0.000001275 34 1 0.000000608 0.000000600 0.000000067 35 1 0.000000142 -0.000001903 -0.000000879 36 1 -0.000000021 -0.000003681 -0.000001587 37 1 -0.000000426 -0.000002548 -0.000001010 38 1 -0.000000106 -0.000001538 -0.000000651 39 1 0.000001916 0.000001622 0.000000118 40 1 0.000001608 0.000000576 -0.000000264 41 1 0.000001020 0.000002283 0.000000710 42 1 0.000000280 0.000001776 0.000000711 43 1 -0.000000774 -0.000000397 0.000000068 44 1 -0.000001998 -0.000000970 0.000000194 45 1 -0.000001631 -0.000000625 0.000000248 46 1 0.000002496 -0.000000165 -0.000000848 47 1 0.000002539 -0.000001727 -0.000001543 48 1 0.000002203 -0.000000604 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001380 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 0.000000046 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= 4.68D-11 DEPred=-5.06D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.23932324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 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2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 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0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.789166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.944612 6.662044 2 9 0 -2.015809 10.801275 2.890768 3 9 0 2.345748 9.537576 -0.061188 4 8 0 1.107310 8.410634 4.436700 5 7 0 1.135643 11.166846 5.059072 6 7 0 2.180002 10.896491 5.867473 7 7 0 2.709451 12.546106 4.417481 8 7 0 -0.482220 7.355789 6.490057 9 7 0 3.711450 4.228835 12.043203 10 6 0 3.096587 11.747753 5.447571 11 6 0 1.470237 12.146293 4.199438 12 6 0 -0.086478 10.391520 5.136534 13 6 0 -0.045268 9.172133 4.180293 14 6 0 -1.329633 8.305968 4.364293 15 6 0 -1.301520 7.077261 3.445363 16 6 0 -1.462139 7.859051 5.796982 17 6 0 -2.194850 7.254612 8.034000 18 6 0 -0.875713 7.013213 7.768941 19 6 0 2.937650 4.701829 11.323414 20 6 0 0.107757 6.425901 8.697056 21 6 0 -0.142604 6.375364 10.074518 22 6 0 0.779795 5.807992 10.939366 23 6 0 1.975772 5.288799 10.429597 24 6 0 2.242262 5.341759 9.057270 25 6 0 1.310317 5.908210 8.200322 26 6 0 0.058548 9.665423 2.742076 27 6 0 1.172724 9.356788 1.962740 28 6 0 1.261836 9.847918 0.669270 29 6 0 0.281022 10.645954 0.102856 30 6 0 -0.835391 10.960047 0.871435 31 6 0 -0.924255 10.467945 2.162702 32 1 0 4.075236 11.799003 5.903068 33 1 0 0.787070 12.529983 3.453950 34 1 0 0.981004 7.981520 5.302116 35 1 0 -2.195642 8.925351 4.117009 36 1 0 -2.751474 7.049416 8.936286 37 1 0 -1.056459 6.797158 10.478926 38 1 0 0.584954 5.771957 12.005128 39 1 0 3.171349 4.938433 8.670643 40 1 0 1.505946 5.946927 7.135021 41 1 0 1.964466 8.741309 2.369795 42 1 0 0.393646 11.009100 -0.911518 43 1 0 -1.635853 11.580339 0.485816 44 1 0 -0.933753 11.037846 4.901433 45 1 0 -0.172728 10.050785 6.169872 46 1 0 -0.412631 6.478404 3.654131 47 1 0 -2.188525 6.461722 3.609466 48 1 0 -1.281081 7.383858 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824982 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454554 3.842763 5.507807 2.825748 0.000000 6 N 5.983028 5.145354 6.084665 3.062233 1.348069 7 N 7.641326 5.263400 5.407589 4.435015 2.188806 8 N 2.555611 5.213267 7.461663 2.802780 4.380565 9 N 9.344182 12.639839 13.287744 9.062443 10.175896 10 C 7.256642 5.793933 5.982899 4.014405 2.081751 11 C 6.585833 3.959067 5.071968 3.760739 1.345452 12 C 4.073034 2.988927 5.801832 2.416362 1.449382 13 C 4.022406 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883041 2.440264 3.839912 15 C 3.722935 3.832240 5.625977 2.926276 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270186 17 C 1.717148 6.250097 9.558296 5.018089 5.936999 18 C 2.539682 6.280589 8.835221 4.121770 5.351785 19 C 8.189204 11.526036 12.383213 8.033194 9.180722 20 C 3.984725 7.574062 9.560229 4.805092 6.063666 21 C 4.697107 8.643139 10.905229 6.122875 7.053149 22 C 6.072069 9.875637 11.720674 7.011824 7.963781 23 C 6.755770 10.156478 11.324556 6.812847 8.006235 24 C 6.293483 9.271636 10.038021 5.661782 7.151352 25 C 4.977497 7.949627 9.082784 4.524178 6.127905 26 C 5.240020 2.369647 3.620210 2.355026 2.963590 27 C 6.417390 3.621397 2.346265 2.649521 3.586775 28 C 7.575365 4.072701 1.343409 4.035244 4.585395 29 C 7.800298 3.615523 2.349150 4.945868 5.056261 30 C 6.866676 2.344419 3.607334 4.794238 4.632930 31 C 5.546914 1.353765 4.062536 3.678431 3.622236 32 H 8.060448 6.868060 6.608898 4.737074 3.123005 33 H 6.736573 3.340919 4.872389 4.247045 2.134494 34 H 4.172154 4.769330 5.748814 0.974185 3.198325 35 H 2.833386 2.248354 6.201321 3.358069 4.124226 36 H 2.453232 7.153037 10.636126 6.081892 6.862631 37 H 4.418211 8.633276 11.409598 6.617681 7.298925 38 H 6.771838 10.729845 12.762299 8.032221 8.812252 39 H 7.120622 9.730697 9.903464 5.851726 7.482023 40 H 4.918027 7.347185 8.086003 3.675554 5.629764 41 H 6.583253 4.511924 2.586329 2.261893 3.715156 42 H 8.832769 4.506222 2.588271 5.988721 6.018586 43 H 7.288755 2.556385 4.508353 5.760335 5.363472 44 H 4.097093 2.295558 6.134619 3.359190 2.079397 45 H 3.530507 3.835714 6.740343 2.707855 2.047267 46 H 4.207409 4.673341 5.547142 2.579951 5.133468 47 H 3.480975 4.402053 6.595014 3.917282 5.940508 48 H 4.618748 3.530184 4.882205 3.304293 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473434 6.435971 0.000000 9 N 9.216432 11.328399 7.629033 0.000000 10 C 1.319505 1.359532 5.760554 10.020706 0.000000 11 C 2.201843 1.320244 5.657557 11.368106 2.088464 12 C 2.434378 3.602291 3.347282 10.005250 3.473904 13 C 3.282044 4.362159 2.970697 10.018707 4.255709 14 C 4.613882 5.856262 2.477867 10.049935 5.710587 15 C 5.707375 6.851363 3.165279 10.352113 6.720542 16 C 4.743016 6.424459 1.301486 8.885931 6.002172 17 C 6.090686 8.070396 2.308051 7.753285 7.407917 18 C 5.294603 7.395849 1.381209 6.860331 6.601802 19 C 8.289461 10.453548 6.488478 1.157837 9.175829 20 C 5.682158 7.908255 2.466498 5.386131 6.914794 21 C 6.598054 8.843887 3.731613 4.830843 7.795099 22 C 7.319665 9.573961 4.876957 3.508105 8.414755 23 C 7.231936 9.452636 5.082730 2.596118 8.233766 24 C 6.405758 8.581872 4.250847 3.508975 7.402470 25 C 5.575077 7.767183 2.869439 4.832543 6.698408 26 C 3.972934 4.258239 4.435561 11.375902 4.570063 27 C 4.316508 4.308020 5.219141 11.591236 4.643491 28 C 5.381807 4.839927 6.567648 12.920567 5.459656 29 C 6.074513 5.303191 7.225238 13.982816 6.140631 30 C 5.835841 5.258891 6.684633 13.812726 6.084567 31 C 4.852359 4.754640 5.348542 12.571418 5.347471 32 H 2.099454 2.151859 6.391957 9.754027 1.080675 33 H 3.230116 2.150396 6.131993 12.297818 3.149647 34 H 3.202231 4.960399 1.985893 8.184145 4.322194 35 H 5.108403 6.104105 3.321249 10.944202 6.143617 36 H 6.966854 8.969666 3.350734 7.705712 8.273169 37 H 6.967403 9.163711 4.068525 5.637039 8.189671 38 H 8.153272 10.391101 5.836386 3.486783 9.220629 39 H 6.658752 8.728082 4.893580 3.488467 7.533964 40 H 5.153564 7.237583 2.520650 5.648570 6.247176 41 H 4.114003 4.384575 4.988236 10.816155 4.448945 42 H 7.011310 6.010289 8.300430 14.993486 6.949066 43 H 6.632544 5.939055 7.431595 14.704131 6.858792 44 H 3.263233 3.972656 4.035486 10.906210 4.128665 45 H 2.518333 4.195767 2.731540 9.136628 3.753643 46 H 5.580334 6.866376 2.969364 9.614839 6.580052 47 H 6.621918 7.852566 3.465348 10.532018 7.697607 48 H 6.029981 6.830432 4.170212 11.310413 6.892930 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215627 4.762430 4.811304 3.914167 4.678149 18 C 6.677824 4.354930 4.269539 3.669998 4.344967 19 C 10.407900 8.932828 8.938993 8.923502 9.256183 20 C 7.403230 5.333027 5.288323 4.936961 5.476368 21 C 8.391749 6.365245 6.524820 6.143529 6.766198 22 C 9.277791 7.445268 7.594948 7.343103 7.880545 23 C 9.278775 7.635912 7.630117 7.537700 7.919517 24 C 8.396204 6.804064 6.609800 6.600682 6.860310 25 C 7.412579 5.606951 5.352704 5.237719 5.549595 26 C 3.204915 2.506327 1.524002 2.531157 3.007155 27 C 3.587850 3.567804 2.536758 3.624012 3.676451 28 C 4.217587 4.697861 3.806900 4.769331 4.685513 29 C 4.521861 5.053484 4.347885 5.121483 5.139296 30 C 4.218851 4.367512 3.843107 4.414575 4.681711 31 C 3.563529 3.090532 2.553903 3.112150 3.644761 32 H 3.131930 4.459646 5.181404 6.616777 7.566021 33 H 1.081521 2.857832 3.534900 4.811597 5.839047 34 H 4.335964 2.641029 1.931135 2.514721 3.078170 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138718 5.719264 5.869323 4.950119 5.679206 37 H 8.627248 6.511640 6.807040 6.303957 7.043403 38 H 10.116555 8.304744 8.554906 8.274613 8.861838 39 H 8.650936 7.269079 6.959459 7.081227 7.203102 40 H 6.859378 5.126809 4.640974 4.613298 4.772116 41 H 3.896892 3.818954 2.739077 3.875388 3.820022 42 H 5.345477 6.098430 5.430804 6.173394 6.108630 43 H 4.874330 5.044109 4.688132 5.085063 5.398927 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997293 4.197186 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502245 2.169954 1.092060 48 H 5.787806 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722535 1.400321 26 C 3.861078 6.236527 5.759898 10.323074 6.779286 27 C 4.887446 7.253957 6.587898 10.602161 7.421271 28 C 6.137513 8.538920 7.937883 11.949953 8.802696 29 C 6.574839 8.974084 8.561758 12.972710 9.575967 30 C 5.854059 8.178063 7.946994 12.753235 9.093314 31 C 4.505956 6.812639 6.585396 11.492651 7.752480 32 H 6.796838 8.031585 7.134225 9.002452 7.239993 33 H 5.689144 7.595937 7.198524 11.306346 8.075361 34 H 2.495764 4.251781 3.235775 7.130278 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817966 2.735483 2.724587 4.588733 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405686 39 H 6.185235 5.879293 4.636430 2.673536 3.405709 40 H 3.775724 4.026673 2.685353 4.598117 2.150420 41 H 4.926013 7.182854 6.340639 9.870754 6.988757 42 H 7.640073 10.040856 9.639956 13.998114 10.649514 43 H 6.487423 8.717768 8.630201 13.626605 9.850527 44 H 3.344538 5.071114 4.942027 9.817062 6.063129 45 H 2.570083 3.922058 3.504005 8.052625 4.427767 46 H 2.756712 4.791874 4.175179 8.555612 5.069976 47 H 2.695438 4.495020 4.396458 9.427613 5.581914 48 H 3.437629 5.711874 5.399777 10.230775 6.521893 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039257 9.088208 9.051440 7.958916 6.743592 27 C 8.741849 9.660650 9.427676 8.221723 7.128748 28 C 10.123723 11.046639 10.796261 9.572108 8.499435 29 C 10.855941 11.877904 11.756397 10.590679 9.437936 30 C 10.305145 11.424348 11.464038 10.394470 9.156294 31 C 8.941869 10.082101 10.177193 9.156401 7.889065 32 H 8.037850 8.492141 8.202437 7.416521 6.900986 33 H 9.087110 10.060650 10.124595 9.229591 8.163928 34 H 5.159269 6.045105 5.876340 4.760283 3.578640 35 H 6.797743 8.069430 8.394877 7.546078 6.169954 36 H 2.925084 4.245388 5.260855 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330678 9.134842 8.768145 7.507093 6.515321 42 H 11.935328 12.947744 12.800229 11.615200 10.482605 43 H 11.012028 12.183269 12.308781 11.288467 10.018312 44 H 7.008956 8.169715 8.489845 7.733269 6.498591 45 H 5.362452 6.454198 6.740758 6.028613 4.845934 46 H 6.426889 7.412555 7.281934 6.126527 4.895051 47 H 6.781603 7.935094 8.076590 7.110890 5.798640 48 H 7.826546 8.927465 8.917186 7.806472 6.524525 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538755 5.469477 6.254166 7.026239 7.080638 33 H 3.040265 3.527266 3.895294 3.877561 3.430228 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064975 36 H 7.287521 8.327883 9.606343 10.008028 9.165492 37 H 8.326406 9.167682 10.531428 11.147418 10.472937 38 H 10.061825 10.679234 12.065377 12.865159 12.364983 39 H 8.196454 8.277216 9.579731 10.692836 10.636796 40 H 5.934656 6.204085 7.555346 8.545914 8.357377 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744272 3.987369 4.914035 4.965440 4.031949 45 H 3.457134 4.471222 5.688211 6.113002 5.416578 46 H 3.348276 3.695842 4.802798 5.519166 5.292188 47 H 4.008167 4.731924 5.658274 5.991893 5.437161 48 H 2.668165 3.178418 3.940008 4.283145 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434889 4.950616 4.913436 0.000000 35 H 2.795592 7.125433 4.725420 3.519428 0.000000 36 H 7.804262 8.852286 8.521381 5.292203 5.201299 37 H 9.091300 8.502425 9.252793 5.688000 6.804479 38 H 11.009240 9.259725 10.901121 7.068904 8.938570 39 H 9.471154 7.452778 9.514741 5.040333 8.089232 40 H 7.146288 6.508899 7.576523 2.788310 5.628602 41 H 3.371774 5.127266 4.112870 3.184805 4.515875 42 H 3.388295 7.785668 4.639523 6.936892 6.027645 43 H 2.134418 7.874705 3.947429 6.557148 4.532978 44 H 2.797413 5.164553 2.698688 3.628770 2.582696 45 H 4.098319 4.601375 3.800509 2.523085 3.094031 46 H 4.289820 7.314879 6.172599 2.630101 3.062831 47 H 4.443121 8.542943 6.760336 3.901380 2.515376 48 H 3.113502 7.776564 5.645940 3.730003 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305742 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293381 4.959749 4.301511 0.000000 40 H 4.752438 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869257 10.176431 7.457822 5.543121 42 H 11.070236 12.230514 13.939298 11.678460 9.571290 43 H 9.653203 11.093997 13.090602 11.585141 9.263809 44 H 5.957493 7.007633 8.972098 8.262060 6.071120 45 H 4.828167 5.471290 7.275484 6.600973 4.537743 46 H 5.804947 6.862503 8.439988 6.354668 4.009987 47 H 5.388628 6.970192 8.868771 7.527560 5.132608 48 H 6.710732 8.106135 9.919331 8.072215 5.681505 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962651 4.503878 0.000000 45 H 4.552242 7.168349 6.065374 1.778309 0.000000 46 H 3.524323 6.482472 6.128967 4.755611 4.375890 47 H 4.897003 6.912709 6.021867 4.917777 4.847730 48 H 3.518095 5.185993 4.624890 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116989419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000002 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2197 1114. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000195 -0.000003285 -0.000001517 2 9 -0.000000937 -0.000001409 -0.000000279 3 9 0.000001268 0.000003242 0.000001007 4 8 0.000000482 0.000000964 0.000000219 5 7 -0.000001747 0.000000782 0.000001193 6 7 -0.000002415 0.000001406 0.000000845 7 7 -0.000002746 0.000002196 0.000001499 8 7 0.000000354 -0.000000959 -0.000000406 9 7 0.000001200 0.000001281 0.000000131 10 6 -0.000003139 0.000002613 0.000002613 11 6 -0.000003155 0.000001353 0.000001705 12 6 -0.000001589 -0.000000241 0.000000378 13 6 -0.000000052 0.000000136 -0.000000122 14 6 0.000000560 -0.000001206 -0.000000749 15 6 0.000002136 -0.000000881 -0.000001034 16 6 0.000000855 -0.000001674 -0.000000785 17 6 0.000000274 -0.000002997 -0.000001357 18 6 0.000000624 -0.000001739 -0.000000984 19 6 0.000001380 0.000000504 0.000000216 20 6 0.000000635 -0.000001101 -0.000000718 21 6 0.000000099 -0.000001761 -0.000000928 22 6 0.000000132 -0.000001083 -0.000000540 23 6 0.000000838 0.000000184 -0.000000416 24 6 0.000001500 0.000000755 -0.000000133 25 6 0.000001017 0.000000319 -0.000000273 26 6 0.000000006 0.000000464 0.000000255 27 6 0.000000607 0.000001713 0.000000505 28 6 0.000000654 0.000002108 0.000000866 29 6 0.000000262 0.000001372 0.000000489 30 6 -0.000000386 0.000000242 0.000000193 31 6 -0.000000462 -0.000000211 0.000000223 32 1 -0.000003004 0.000003213 0.000002295 33 1 -0.000002766 0.000000943 0.000001203 34 1 0.000000512 0.000000605 0.000000168 35 1 0.000000151 -0.000001806 -0.000000885 36 1 -0.000000088 -0.000003649 -0.000001614 37 1 -0.000000436 -0.000002670 -0.000001007 38 1 -0.000000105 -0.000001617 -0.000000623 39 1 0.000001959 0.000001699 0.000000160 40 1 0.000001661 0.000000615 -0.000000192 41 1 0.000000996 0.000002273 0.000000649 42 1 0.000000260 0.000001785 0.000000687 43 1 -0.000000757 -0.000000377 0.000000044 44 1 -0.000002015 -0.000000950 0.000000139 45 1 -0.000001582 -0.000000638 0.000000165 46 1 0.000002480 -0.000000175 -0.000000850 47 1 0.000002496 -0.000001749 -0.000001530 48 1 0.000002177 -0.000000589 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000133 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.41D-11 DEPred=-1.79D-11 R= 7.88D-01 Trust test= 7.88D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.25695065D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24882 0.75118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 -0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 -0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 -0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 -0.00000 0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 -0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 -0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A72 2.06838 0.00000 -0.00000 0.00000 -0.00000 2.06838 A73 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D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.592054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944588 6.662036 2 9 0 -2.015804 10.801286 2.890776 3 9 0 2.345737 9.537569 -0.061196 4 8 0 1.107305 8.410623 4.436693 5 7 0 1.135657 11.166832 5.059072 6 7 0 2.180013 10.896472 5.867474 7 7 0 2.709474 12.546084 4.417482 8 7 0 -0.482222 7.355794 6.490058 9 7 0 3.711461 4.228872 12.043213 10 6 0 3.096603 11.747730 5.447574 11 6 0 1.470257 12.146278 4.199438 12 6 0 -0.086469 10.391515 5.136534 13 6 0 -0.045269 9.172130 4.180291 14 6 0 -1.329639 8.305972 4.364293 15 6 0 -1.301538 7.077269 3.445358 16 6 0 -1.462143 7.859049 5.796981 17 6 0 -2.194859 7.254589 8.033991 18 6 0 -0.875717 7.013207 7.768938 19 6 0 2.937658 4.701858 11.323422 20 6 0 0.107755 6.425902 8.697056 21 6 0 -0.142621 6.375339 10.074514 22 6 0 0.779782 5.807975 10.939364 23 6 0 1.975777 5.288818 10.429602 24 6 0 2.242281 5.341805 9.057279 25 6 0 1.310333 5.908247 8.200329 26 6 0 0.058546 9.665423 2.742076 27 6 0 1.172717 9.356783 1.962736 28 6 0 1.261828 9.847916 0.669267 29 6 0 0.281018 10.645959 0.102857 30 6 0 -0.835392 10.960057 0.871440 31 6 0 -0.924254 10.467952 2.162707 32 1 0 4.075252 11.798974 5.903071 33 1 0 0.787093 12.529972 3.453949 34 1 0 0.981001 7.981513 5.302111 35 1 0 -2.195645 8.925362 4.117016 36 1 0 -2.751485 7.049384 8.936274 37 1 0 -1.056490 6.797105 10.478918 38 1 0 0.584929 5.771920 12.005124 39 1 0 3.171382 4.938507 8.670656 40 1 0 1.505974 5.946983 7.135030 41 1 0 1.964456 8.741299 2.369786 42 1 0 0.393640 11.009107 -0.911516 43 1 0 -1.635851 11.580355 0.485825 44 1 0 -0.933741 11.037847 4.901436 45 1 0 -0.172720 10.050779 6.169872 46 1 0 -0.412652 6.478405 3.654119 47 1 0 -2.188547 6.461735 3.609463 48 1 0 -1.281103 7.383870 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824992 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454575 3.842764 5.507806 2.825748 0.000000 6 N 5.983047 5.145355 6.084670 3.062235 1.348069 7 N 7.641348 5.263402 5.407589 4.435014 2.188806 8 N 2.555611 5.213263 7.461663 2.802779 4.380555 9 N 9.344183 12.639830 13.287746 9.062440 10.175869 10 C 7.256662 5.793935 5.982906 4.014408 2.081751 11 C 6.585856 3.959069 5.071965 3.760737 1.345452 12 C 4.073055 2.988926 5.801832 2.416363 1.449382 13 C 4.022414 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978030 5.883041 2.440264 3.839912 15 C 3.722921 3.832237 5.625977 2.926278 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270187 17 C 1.717148 6.250103 9.558298 5.018093 5.937014 18 C 2.539682 6.280590 8.835223 4.121772 5.351785 19 C 8.189206 11.526028 12.383214 8.033191 9.180696 20 C 3.984725 7.574059 9.560230 4.805092 6.063656 21 C 4.697106 8.643142 10.905239 6.122885 7.053160 22 C 6.072069 9.875637 11.720683 7.011831 7.963783 23 C 6.755771 10.156471 11.324557 6.812845 8.006213 24 C 6.293485 9.271622 10.038014 5.661769 7.151309 25 C 4.977499 7.949614 9.082776 4.524164 6.127865 26 C 5.240027 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649521 3.586774 28 C 7.575368 4.072701 1.343409 4.035244 4.585395 29 C 7.800303 3.615524 2.349150 4.945868 5.056261 30 C 6.866682 2.344419 3.607334 4.794238 4.632930 31 C 5.546922 1.353764 4.062536 3.678430 3.622236 32 H 8.060467 6.868062 6.608907 4.737077 3.123005 33 H 6.736596 3.340921 4.872380 4.247041 2.134494 34 H 4.172159 4.769329 5.748815 0.974185 3.198319 35 H 2.833386 2.248354 6.201322 3.358069 4.124224 36 H 2.453231 7.153044 10.636127 6.081896 6.862649 37 H 4.418209 8.633287 11.409614 6.617699 7.298956 38 H 6.771837 10.729849 12.762313 8.032233 8.812265 39 H 7.120624 9.730678 9.903449 5.851705 7.481963 40 H 4.918030 7.347167 8.085986 3.675524 5.629703 41 H 6.583255 4.511924 2.586328 2.261893 3.715155 42 H 8.832773 4.506222 2.588272 5.988721 6.018586 43 H 7.288762 2.556385 4.508353 5.760335 5.363473 44 H 4.097119 2.295555 6.134616 3.359191 2.079397 45 H 3.530530 3.835712 6.740342 2.707856 2.047267 46 H 4.207397 4.673338 5.547140 2.579953 5.133469 47 H 3.480953 4.402051 6.595015 3.917284 5.940508 48 H 4.618735 3.530179 4.882207 3.304296 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473422 6.435961 0.000000 9 N 9.216397 11.328361 7.629034 0.000000 10 C 1.319505 1.359532 5.760543 10.020665 0.000000 11 C 2.201843 1.320244 5.657548 11.368075 2.088464 12 C 2.434378 3.602291 3.347274 10.005232 3.473905 13 C 3.282045 4.362159 2.970694 10.018701 4.255712 14 C 4.613882 5.856262 2.477868 10.049938 5.710588 15 C 5.707378 6.851363 3.165289 10.352132 6.720545 16 C 4.743017 6.424460 1.301486 8.885932 6.002173 17 C 6.090699 8.070411 2.308050 7.753286 7.407931 18 C 5.294601 7.395848 1.381209 6.860332 6.601800 19 C 8.289429 10.453513 6.488479 1.157837 9.175792 20 C 5.682146 7.908243 2.466498 5.386131 6.914781 21 C 6.598065 8.843899 3.731614 4.830843 7.795109 22 C 7.319666 9.573962 4.876958 3.508105 8.414755 23 C 7.231909 9.452608 5.082731 2.596118 8.233735 24 C 6.405705 8.581819 4.250847 3.508976 7.402413 25 C 5.575029 7.767136 2.869438 4.832544 6.698357 26 C 3.972936 4.258241 4.435559 11.375898 4.570068 27 C 4.316511 4.308021 5.219141 11.591235 4.643497 28 C 5.381811 4.839928 6.567648 12.920566 5.459662 29 C 6.074516 5.303193 7.225237 13.982813 6.140636 30 C 5.835843 5.258894 6.684632 13.812720 6.084571 31 C 4.852361 4.754642 5.348541 12.571412 5.347474 32 H 2.099454 2.151859 6.391946 9.753981 1.080675 33 H 3.230116 2.150396 6.131984 12.297790 3.149647 34 H 3.202226 4.960392 1.985891 8.184143 4.322189 35 H 5.108401 6.104104 3.321248 10.944201 6.143617 36 H 6.966872 8.969686 3.350733 7.705714 8.273187 37 H 6.967437 9.163746 4.068528 5.637038 8.189707 38 H 8.153286 10.391116 5.836388 3.486783 9.220643 39 H 6.658678 8.728005 4.893579 3.488468 7.533882 40 H 5.153490 7.237513 2.520647 5.648570 6.247101 41 H 4.114007 4.384575 4.988236 10.816155 4.448951 42 H 7.011314 6.010291 8.300430 14.993483 6.949072 43 H 6.632546 5.939058 7.431594 14.704125 6.858796 44 H 3.263232 3.972656 4.035480 10.906193 4.128664 45 H 2.518332 4.195766 2.731530 9.136608 3.753642 46 H 5.580338 6.866376 2.969378 9.614865 6.580056 47 H 6.621920 7.852566 3.465359 10.532042 7.697610 48 H 6.029985 6.830433 4.170221 11.310433 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215642 4.762444 4.811310 3.914166 4.678143 18 C 6.677825 4.354931 4.269541 3.669999 4.344971 19 C 10.407872 8.932811 8.938988 8.923505 9.256201 20 C 7.403220 5.333022 5.288321 4.936962 5.476378 21 C 8.391760 6.365255 6.524828 6.143532 6.766203 22 C 9.277793 7.445271 7.594953 7.343106 7.880553 23 C 9.278752 7.635898 7.630113 7.537703 7.919533 24 C 8.396159 6.804035 6.609787 6.600683 6.860331 25 C 7.412539 5.606923 5.352690 5.237720 5.549615 26 C 3.204915 2.506327 1.524001 2.531156 3.007154 27 C 3.587848 3.567803 2.536758 3.624013 3.676451 28 C 4.217585 4.697860 3.806900 4.769331 4.685512 29 C 4.521861 5.053483 4.347885 5.121483 5.139295 30 C 4.218851 4.367511 3.843107 4.414575 4.681708 31 C 3.563529 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181407 6.616778 7.566025 33 H 1.081521 2.857831 3.534897 4.811596 5.839043 34 H 4.335957 2.641026 1.931134 2.514723 3.078177 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138738 5.719281 5.869330 4.950119 5.679198 37 H 8.627281 6.511666 6.807056 6.303962 7.043402 38 H 10.116569 8.304755 8.554916 8.274617 8.861844 39 H 8.650872 7.269038 6.959439 7.081227 7.203128 40 H 6.859317 5.126765 4.640949 4.613298 4.772143 41 H 3.896889 3.818954 2.739077 3.875388 3.820023 42 H 5.345476 6.098429 5.430804 6.173394 6.108628 43 H 4.874331 5.044108 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997292 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236532 5.759900 10.323070 6.779285 27 C 4.887446 7.253960 6.587899 10.602160 7.421272 28 C 6.137513 8.538923 7.937885 11.949952 8.802696 29 C 6.574840 8.974088 8.561759 12.972708 9.575967 30 C 5.854060 8.178067 7.946995 12.753230 9.093313 31 C 4.505957 6.812644 6.585397 11.492646 7.752479 32 H 6.796838 8.031597 7.134222 9.002410 7.239978 33 H 5.689145 7.595952 7.198525 11.306321 8.075353 34 H 2.495765 4.251785 3.235777 7.130275 3.835118 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601189 2.936190 37 H 4.817968 2.735478 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926014 7.182857 6.340641 9.870755 6.988758 42 H 7.640074 10.040858 9.639957 13.998111 10.649514 43 H 6.487424 8.717773 8.630202 13.626599 9.850526 44 H 3.344543 5.071131 4.942031 9.817046 6.063125 45 H 2.570086 3.922074 3.504007 8.052607 4.427760 46 H 2.756713 4.791869 4.175186 8.555636 5.069990 47 H 2.695437 4.495009 4.396462 9.427635 5.581925 48 H 3.437629 5.711868 5.399781 10.230793 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039265 9.088213 9.051437 7.958905 6.743580 27 C 8.741857 9.660657 9.427676 8.221713 7.128738 28 C 10.123732 11.046646 10.796260 9.572099 8.499426 29 C 10.855948 11.877909 11.756395 10.590669 9.437926 30 C 10.305151 11.424352 11.464034 10.394459 9.156283 31 C 8.941875 10.082104 10.177188 9.156389 7.889054 32 H 8.037861 8.492140 8.202403 7.416458 6.900931 33 H 9.087120 10.060652 10.124574 9.229551 8.163892 34 H 5.159278 6.045112 5.876338 4.760270 3.578625 35 H 6.797743 8.069430 8.394877 7.546077 6.169952 36 H 2.925081 4.245387 5.260858 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330688 9.134851 8.768146 7.507084 6.515312 42 H 11.935336 12.947750 12.800227 11.615191 10.482596 43 H 11.012034 12.183272 12.308777 11.288456 10.018302 44 H 7.008965 8.169718 8.489832 7.733243 6.498566 45 H 5.362462 6.454200 6.740743 6.028581 4.845903 46 H 6.426898 7.412569 7.281956 6.126555 4.895077 47 H 6.781604 7.935100 8.076609 7.110920 5.798668 48 H 7.826551 8.927474 8.917202 7.806493 6.524544 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469484 6.254174 7.026246 7.080644 33 H 3.040261 3.527258 3.895286 3.877555 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064976 36 H 7.287526 8.327887 9.606346 10.008031 9.165497 37 H 8.326421 9.167698 10.531444 11.147433 10.472950 38 H 10.061834 10.679246 12.065388 12.865169 12.364990 39 H 8.196436 8.277199 9.579715 10.692820 10.636779 40 H 5.934635 6.204065 7.555328 8.545897 8.357360 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031946 45 H 3.457134 4.471222 5.688211 6.113001 5.416576 46 H 3.348273 3.695840 4.802794 5.519162 5.292184 47 H 4.008167 4.731924 5.658274 5.991892 5.437159 48 H 2.668164 3.178419 3.940009 4.283143 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434888 4.950611 4.913428 0.000000 35 H 2.795593 7.125433 4.725420 3.519429 0.000000 36 H 7.804268 8.852304 8.521401 5.292207 5.201299 37 H 9.091313 8.502462 9.252824 5.688016 6.804481 38 H 11.009247 9.259740 10.901134 7.068915 8.938570 39 H 9.471135 7.452686 9.514684 5.040313 8.089230 40 H 7.146269 6.508818 7.576469 2.788279 5.628600 41 H 3.371775 5.127274 4.112863 3.184806 4.515876 42 H 3.388295 7.785676 4.639517 6.936893 6.027647 43 H 2.134419 7.874709 3.947428 6.557148 4.532980 44 H 2.797411 5.164552 2.698689 3.628767 2.582694 45 H 4.098318 4.601374 3.800509 2.523082 3.094028 46 H 4.289817 7.314884 6.172594 2.630111 3.062831 47 H 4.443120 8.542947 6.760334 3.901386 2.515376 48 H 3.113498 7.776570 5.645935 3.730011 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869275 10.176445 7.457805 5.543099 42 H 11.070239 12.230529 13.939308 11.678444 9.571274 43 H 9.653209 11.094010 13.090608 11.585124 9.263793 44 H 5.957513 7.007658 8.972108 8.262022 6.071083 45 H 4.828187 5.471319 7.275495 6.600930 4.537696 46 H 5.804940 6.862506 8.439999 6.354702 4.010022 47 H 5.388613 6.970182 8.868773 7.527598 5.132648 48 H 6.710723 8.106135 9.919338 8.072241 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503875 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524322 6.482468 6.128963 4.755612 4.375893 47 H 4.897004 6.912708 6.021865 4.917777 4.847730 48 H 3.518099 5.185991 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117990047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000005 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2414 613. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000081 -0.000003243 -0.000001446 2 9 -0.000001031 -0.000001376 -0.000000284 3 9 0.000001239 0.000003268 0.000001057 4 8 0.000000490 0.000000958 0.000000299 5 7 -0.000002227 0.000000854 0.000000935 6 7 -0.000002185 0.000001486 0.000001475 7 7 -0.000003247 0.000002308 0.000001971 8 7 0.000000649 -0.000001066 -0.000000654 9 7 0.000001242 0.000001194 0.000000148 10 6 -0.000002830 0.000002475 0.000001935 11 6 -0.000002646 0.000001446 0.000001410 12 6 -0.000001564 -0.000000351 0.000000328 13 6 -0.000000056 0.000000008 0.000000051 14 6 0.000000621 -0.000001187 -0.000000680 15 6 0.000002071 -0.000000909 -0.000001037 16 6 0.000000400 -0.000001586 -0.000000916 17 6 0.000000157 -0.000002923 -0.000001336 18 6 0.000000406 -0.000001709 -0.000000779 19 6 0.000001151 0.000000688 0.000000019 20 6 0.000000600 -0.000001074 -0.000000670 21 6 0.000000122 -0.000001664 -0.000000789 22 6 0.000000242 -0.000001068 -0.000000550 23 6 0.000000891 0.000000123 -0.000000252 24 6 0.000001416 0.000000707 -0.000000174 25 6 0.000001226 0.000000118 -0.000000315 26 6 0.000000050 0.000000501 0.000000201 27 6 0.000000627 0.000001690 0.000000545 28 6 0.000000685 0.000002127 0.000000709 29 6 0.000000199 0.000001399 0.000000562 30 6 -0.000000371 0.000000204 0.000000198 31 6 -0.000000418 -0.000000219 0.000000019 32 1 -0.000003074 0.000003177 0.000002341 33 1 -0.000002742 0.000000924 0.000001291 34 1 0.000000521 0.000000639 0.000000079 35 1 0.000000172 -0.000001882 -0.000000874 36 1 -0.000000040 -0.000003668 -0.000001600 37 1 -0.000000411 -0.000002573 -0.000001005 38 1 -0.000000095 -0.000001541 -0.000000646 39 1 0.000001925 0.000001620 0.000000133 40 1 0.000001625 0.000000568 -0.000000245 41 1 0.000001003 0.000002282 0.000000691 42 1 0.000000274 0.000001774 0.000000698 43 1 -0.000000773 -0.000000399 0.000000063 44 1 -0.000001996 -0.000000964 0.000000184 45 1 -0.000001624 -0.000000642 0.000000224 46 1 0.000002507 -0.000000170 -0.000000846 47 1 0.000002541 -0.000001725 -0.000001535 48 1 0.000002196 -0.000000600 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000025 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= 6.00D-11 DEPred=-6.59D-11 R=-9.11D-01 Trust test=-9.11D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.32728667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84102 0.15898 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 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 -0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 -0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.749997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944593 6.662038 2 9 0 -2.015805 10.801285 2.890774 3 9 0 2.345737 9.537567 -0.061196 4 8 0 1.107306 8.410627 4.436695 5 7 0 1.135654 11.166835 5.059072 6 7 0 2.180009 10.896476 5.867478 7 7 0 2.709473 12.546085 4.417483 8 7 0 -0.482222 7.355794 6.490058 9 7 0 3.711460 4.228865 12.043211 10 6 0 3.096599 11.747734 5.447578 11 6 0 1.470256 12.146280 4.199438 12 6 0 -0.086472 10.391518 5.136533 13 6 0 -0.045269 9.172132 4.180292 14 6 0 -1.329638 8.305972 4.364293 15 6 0 -1.301534 7.077268 3.445360 16 6 0 -1.462141 7.859051 5.796981 17 6 0 -2.194857 7.254594 8.033993 18 6 0 -0.875716 7.013208 7.768939 19 6 0 2.937657 4.701853 11.323420 20 6 0 0.107756 6.425902 8.697056 21 6 0 -0.142619 6.375341 10.074514 22 6 0 0.779783 5.807976 10.939364 23 6 0 1.975776 5.288814 10.429600 24 6 0 2.242279 5.341799 9.057277 25 6 0 1.310331 5.908242 8.200328 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172717 9.356783 1.962736 28 6 0 1.261828 9.847915 0.669266 29 6 0 0.281017 10.645957 0.102856 30 6 0 -0.835392 10.960055 0.871438 31 6 0 -0.924255 10.467951 2.162705 32 1 0 4.075248 11.798979 5.903077 33 1 0 0.787094 12.529972 3.453947 34 1 0 0.981001 7.981517 5.302113 35 1 0 -2.195644 8.925360 4.117014 36 1 0 -2.751483 7.049391 8.936277 37 1 0 -1.056486 6.797110 10.478919 38 1 0 0.584932 5.771922 12.005124 39 1 0 3.171378 4.938497 8.670654 40 1 0 1.505971 5.946977 7.135029 41 1 0 1.964457 8.741300 2.369787 42 1 0 0.393639 11.009103 -0.911518 43 1 0 -1.635852 11.580351 0.485822 44 1 0 -0.933743 11.037849 4.901433 45 1 0 -0.172724 10.050783 6.169871 46 1 0 -0.412647 6.478406 3.654122 47 1 0 -2.188542 6.461733 3.609465 48 1 0 -1.281098 7.383868 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454570 3.842764 5.507809 2.825747 0.000000 6 N 5.983041 5.145355 6.084675 3.062234 1.348069 7 N 7.641343 5.263404 5.407592 4.435011 2.188806 8 N 2.555611 5.213265 7.461663 2.802779 4.380557 9 N 9.344183 12.639833 13.287746 9.062441 10.175874 10 C 7.256656 5.793936 5.982911 4.014406 2.081751 11 C 6.585852 3.959070 5.071967 3.760735 1.345452 12 C 4.073051 2.988925 5.801833 2.416363 1.449382 13 C 4.022413 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839911 15 C 3.722924 3.832239 5.625975 2.926278 5.026780 16 C 1.734530 4.172448 7.185791 2.959168 4.270186 17 C 1.717148 6.250102 9.558297 5.018092 5.937010 18 C 2.539682 6.280590 8.835223 4.121772 5.351785 19 C 8.189206 11.526030 12.383214 8.033192 9.180701 20 C 3.984725 7.574060 9.560230 4.805092 6.063658 21 C 4.697106 8.643143 10.905238 6.122884 7.053160 22 C 6.072069 9.875639 11.720682 7.011830 7.963784 23 C 6.755771 10.156473 11.324557 6.812846 8.006217 24 C 6.293485 9.271625 10.038015 5.661771 7.151316 25 C 4.977499 7.949616 9.082777 4.524166 6.127871 26 C 5.240025 2.369646 3.620210 2.355026 2.963592 27 C 6.417392 3.621397 2.346265 2.649522 3.586776 28 C 7.575367 4.072701 1.343409 4.035244 4.585398 29 C 7.800301 3.615524 2.349150 4.945869 5.056264 30 C 6.866681 2.344419 3.607334 4.794238 4.632932 31 C 5.546920 1.353764 4.062536 3.678431 3.622238 32 H 8.060460 6.868063 6.608914 4.737076 3.123005 33 H 6.736593 3.340923 4.872380 4.247038 2.134494 34 H 4.172157 4.769328 5.748816 0.974185 3.198319 35 H 2.833386 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153043 10.636127 6.081895 6.862645 37 H 4.418209 8.633287 11.409613 6.617696 7.298953 38 H 6.771837 10.729850 12.762312 8.032232 8.812265 39 H 7.120624 9.730681 9.903451 5.851708 7.481971 40 H 4.918030 7.347170 8.085988 3.675528 5.629712 41 H 6.583254 4.511924 2.586328 2.261894 3.715157 42 H 8.832771 4.506222 2.588272 5.988722 6.018589 43 H 7.288761 2.556385 4.508353 5.760336 5.363474 44 H 4.097116 2.295554 6.134616 3.359190 2.079397 45 H 3.530524 3.835711 6.740344 2.707857 2.047267 46 H 4.207399 4.673339 5.547138 2.579953 5.133468 47 H 3.480957 4.402052 6.595013 3.917283 5.940507 48 H 4.618737 3.530181 4.882204 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216402 11.328365 7.629034 0.000000 10 C 1.319505 1.359532 5.760543 10.020670 0.000000 11 C 2.201843 1.320244 5.657549 11.368079 2.088465 12 C 2.434378 3.602291 3.347277 10.005237 3.473904 13 C 3.282046 4.362158 2.970696 10.018703 4.255711 14 C 4.613881 5.856261 2.477868 10.049938 5.710587 15 C 5.707377 6.851362 3.165286 10.352128 6.720544 16 C 4.743014 6.424459 1.301486 8.885932 6.002171 17 C 6.090694 8.070407 2.308050 7.753286 7.407925 18 C 5.294599 7.395847 1.381209 6.860332 6.601798 19 C 8.289433 10.453517 6.488479 1.157837 9.175795 20 C 5.682146 7.908243 2.466498 5.386131 6.914780 21 C 6.598062 8.843897 3.731614 4.830843 7.795106 22 C 7.319665 9.573962 4.876958 3.508105 8.414753 23 C 7.231912 9.452610 5.082731 2.596118 8.233737 24 C 6.405712 8.581824 4.250846 3.508976 7.402418 25 C 5.575034 7.767140 2.869438 4.832544 6.698361 26 C 3.972938 4.258241 4.435560 11.375899 4.570069 27 C 4.316515 4.308021 5.219141 11.591236 4.643500 28 C 5.381816 4.839930 6.567648 12.920567 5.459667 29 C 6.074520 5.303197 7.225238 13.982814 6.140641 30 C 5.835846 5.258897 6.684633 13.812722 6.084575 31 C 4.852363 4.754644 5.348541 12.571414 5.347476 32 H 2.099454 2.151859 6.391946 9.753985 1.080675 33 H 3.230116 2.150396 6.131986 12.297795 3.149647 34 H 3.202225 4.960390 1.985891 8.184144 4.322188 35 H 5.108401 6.104105 3.321249 10.944201 6.143617 36 H 6.966865 8.969681 3.350733 7.705715 8.273180 37 H 6.967431 9.163742 4.068528 5.637038 8.189700 38 H 8.153283 10.391114 5.836387 3.486783 9.220640 39 H 6.658688 8.728013 4.893579 3.488468 7.533891 40 H 5.153500 7.237520 2.520647 5.648570 6.247109 41 H 4.114011 4.384575 4.988236 10.816156 4.448954 42 H 7.011318 6.010295 8.300430 14.993484 6.949077 43 H 6.632548 5.939061 7.431595 14.704127 6.858800 44 H 3.263232 3.972657 4.035484 10.906199 4.128664 45 H 2.518332 4.195766 2.731533 9.136615 3.753642 46 H 5.580337 6.866373 2.969374 9.614859 6.580054 47 H 6.621919 7.852565 3.465356 10.532036 7.697609 48 H 6.029985 6.830432 4.170219 11.310428 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483365 17 C 7.215640 4.762442 4.811309 3.914166 4.678143 18 C 6.677825 4.354933 4.269541 3.669999 4.344969 19 C 10.407876 8.932817 8.938990 8.923505 9.256197 20 C 7.403222 5.333025 5.288323 4.936962 5.476375 21 C 8.391759 6.365256 6.524828 6.143531 6.766201 22 C 9.277793 7.445273 7.594953 7.343105 7.880551 23 C 9.278756 7.635903 7.630114 7.537702 7.919529 24 C 8.396165 6.804041 6.609790 6.600683 6.860327 25 C 7.412544 5.606929 5.352693 5.237719 5.549611 26 C 3.204915 2.506327 1.524001 2.531156 3.007154 27 C 3.587849 3.567804 2.536758 3.624012 3.676450 28 C 4.217587 4.697861 3.806900 4.769330 4.685511 29 C 4.521863 5.053484 4.347885 5.121483 5.139294 30 C 4.218854 4.367511 3.843107 4.414574 4.681709 31 C 3.563531 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181407 6.616777 7.566024 33 H 1.081521 2.857831 3.534896 4.811596 5.839043 34 H 4.335956 2.641026 1.931134 2.514722 3.078175 35 H 4.880568 2.763629 2.165413 1.093049 2.160093 36 H 8.138734 5.719278 5.869328 4.950119 5.679199 37 H 8.627278 6.511665 6.807055 6.303961 7.043401 38 H 10.116569 8.304756 8.554916 8.274617 8.861842 39 H 8.650879 7.269046 6.959442 7.081227 7.203123 40 H 6.859324 5.126773 4.640953 4.613297 4.772138 41 H 3.896889 3.818955 2.739077 3.875387 3.820021 42 H 5.345479 6.098430 5.430804 6.173393 6.108627 43 H 4.874334 5.044107 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759900 10.323071 6.779286 27 C 4.887446 7.253959 6.587899 10.602161 7.421272 28 C 6.137512 8.538922 7.937884 11.949952 8.802696 29 C 6.574840 8.974087 8.561759 12.972709 9.575968 30 C 5.854060 8.178067 7.946995 12.753232 9.093314 31 C 4.505957 6.812644 6.585397 11.492648 7.752480 32 H 6.796835 8.031591 7.134219 9.002413 7.239977 33 H 5.689145 7.595951 7.198526 11.306325 8.075355 34 H 2.495764 4.251783 3.235776 7.130277 3.835118 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817968 2.735479 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926013 7.182856 6.340641 9.870755 6.988758 42 H 7.640073 10.040858 9.639957 13.998113 10.649514 43 H 6.487424 8.717772 8.630202 13.626601 9.850527 44 H 3.344544 5.071130 4.942033 9.817052 6.063129 45 H 2.570084 3.922071 3.504008 8.052614 4.427764 46 H 2.756713 4.791869 4.175184 8.555631 5.069986 47 H 2.695437 4.495010 4.396460 9.427630 5.581921 48 H 3.437629 5.711868 5.399780 10.230789 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039265 9.088214 9.051438 7.958907 6.743582 27 C 8.741857 9.660657 9.427676 8.221714 7.128739 28 C 10.123731 11.046646 10.796261 9.572100 8.499427 29 C 10.855948 11.877910 11.756396 10.590671 9.437928 30 C 10.305151 11.424353 11.464035 10.394461 9.156285 31 C 8.941875 10.082105 10.177190 9.156391 7.889056 32 H 8.037857 8.492137 8.202405 7.416464 6.900935 33 H 9.087121 10.060654 10.124578 9.229556 8.163897 34 H 5.159277 6.045111 5.876339 4.760273 3.578627 35 H 6.797744 8.069430 8.394877 7.546077 6.169952 36 H 2.925081 4.245387 5.260858 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330688 9.134850 8.768146 7.507085 6.515313 42 H 11.935336 12.947750 12.800228 11.615192 10.482597 43 H 11.012034 12.183273 12.308778 11.288458 10.018304 44 H 7.008968 8.169722 8.489838 7.733250 6.498572 45 H 5.362464 6.454203 6.740749 6.028589 4.845910 46 H 6.426895 7.412565 7.281951 6.126549 4.895072 47 H 6.781602 7.935097 8.076604 7.110913 5.798662 48 H 7.826549 8.927471 8.917198 7.806489 6.524539 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469487 6.254179 7.026252 7.080647 33 H 3.040260 3.527257 3.895286 3.877556 3.430226 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287525 8.327886 9.606345 10.008030 9.165496 37 H 8.326420 9.167697 10.531443 11.147432 10.472950 38 H 10.061834 10.679245 12.065388 12.865169 12.364991 39 H 8.196438 8.277201 9.579717 10.692822 10.636782 40 H 5.934638 6.204067 7.555330 8.545898 8.357362 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348273 3.695839 4.802793 5.519161 5.292185 47 H 4.008167 4.731923 5.658273 5.991891 5.437159 48 H 2.668164 3.178418 3.940007 4.283142 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950610 4.913427 0.000000 35 H 2.795593 7.125433 4.725421 3.519428 0.000000 36 H 7.804267 8.852296 8.521398 5.292206 5.201299 37 H 9.091313 8.502454 9.252823 5.688014 6.804481 38 H 11.009248 9.259735 10.901134 7.068913 8.938571 39 H 9.471138 7.452696 9.514690 5.040316 8.089230 40 H 7.146272 6.508826 7.576475 2.788284 5.628600 41 H 3.371775 5.127277 4.112861 3.184806 4.515875 42 H 3.388295 7.785682 4.639519 6.936893 6.027646 43 H 2.134419 7.874713 3.947431 6.557148 4.532979 44 H 2.797410 5.164552 2.698689 3.628768 2.582695 45 H 4.098317 4.601374 3.800510 2.523083 3.094027 46 H 4.289818 7.314882 6.172593 2.630109 3.062831 47 H 4.443120 8.542945 6.760334 3.901384 2.515376 48 H 3.113499 7.776569 5.645935 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869273 10.176444 7.457807 5.543102 42 H 11.070238 12.230528 13.939308 11.678446 9.571276 43 H 9.653208 11.094010 13.090609 11.585127 9.263795 44 H 5.957512 7.007660 8.972112 8.262030 6.071090 45 H 4.828183 5.471318 7.275498 6.600939 4.537705 46 H 5.804941 6.862504 8.439995 6.354695 4.010016 47 H 5.388615 6.970182 8.868770 7.527590 5.132640 48 H 6.710724 8.106134 9.919335 8.072235 5.681524 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524320 6.482468 6.128964 4.755612 4.375892 47 H 4.897002 6.912707 6.021866 4.917778 4.847729 48 H 3.518096 5.185990 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117541472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2437 2205. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000107 -0.000003268 -0.000001441 2 9 -0.000001030 -0.000001375 -0.000000287 3 9 0.000001244 0.000003279 0.000001055 4 8 0.000000499 0.000000952 0.000000225 5 7 -0.000002327 0.000000872 0.000000967 6 7 -0.000002118 0.000001411 0.000001427 7 7 -0.000003298 0.000002379 0.000002130 8 7 0.000000715 -0.000000882 -0.000000649 9 7 0.000001226 0.000001238 0.000000138 10 6 -0.000002789 0.000002487 0.000001786 11 6 -0.000002529 0.000001425 0.000001377 12 6 -0.000001616 -0.000000330 0.000000360 13 6 -0.000000034 0.000000018 0.000000031 14 6 0.000000620 -0.000001161 -0.000000662 15 6 0.000002046 -0.000000907 -0.000001033 16 6 0.000000316 -0.000001701 -0.000000976 17 6 0.000000125 -0.000002974 -0.000001376 18 6 0.000000371 -0.000001742 -0.000000695 19 6 0.000001265 0.000000600 0.000000118 20 6 0.000000617 -0.000001079 -0.000000669 21 6 0.000000105 -0.000001690 -0.000000810 22 6 0.000000125 -0.000001045 -0.000000527 23 6 0.000000860 0.000000153 -0.000000300 24 6 0.000001457 0.000000751 -0.000000259 25 6 0.000001208 0.000000155 -0.000000312 26 6 0.000000046 0.000000487 0.000000217 27 6 0.000000605 0.000001669 0.000000546 28 6 0.000000689 0.000002103 0.000000713 29 6 0.000000203 0.000001417 0.000000565 30 6 -0.000000364 0.000000223 0.000000209 31 6 -0.000000422 -0.000000222 0.000000013 32 1 -0.000003089 0.000003167 0.000002331 33 1 -0.000002773 0.000000926 0.000001299 34 1 0.000000566 0.000000602 0.000000114 35 1 0.000000167 -0.000001875 -0.000000864 36 1 -0.000000038 -0.000003679 -0.000001612 37 1 -0.000000422 -0.000002615 -0.000001005 38 1 -0.000000101 -0.000001577 -0.000000630 39 1 0.000001959 0.000001645 0.000000142 40 1 0.000001648 0.000000590 -0.000000244 41 1 0.000001006 0.000002267 0.000000693 42 1 0.000000279 0.000001784 0.000000702 43 1 -0.000000765 -0.000000385 0.000000068 44 1 -0.000001992 -0.000000963 0.000000210 45 1 -0.000001608 -0.000000636 0.000000234 46 1 0.000002504 -0.000000173 -0.000000846 47 1 0.000002542 -0.000001723 -0.000001539 48 1 0.000002193 -0.000000596 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001384 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 0.000000063 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= -6.18D-11 DEPred=-1.75D-12 R= 3.53D+01 Trust test= 3.53D+01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-9.12490213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.02563 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000042 0.000004 NO Predicted change in Energy=-3.141754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.944530 6.662015 2 9 0 -2.015792 10.801308 2.890800 3 9 0 2.345719 9.537569 -0.061208 4 8 0 1.107299 8.410594 4.436676 5 7 0 1.135683 11.166806 5.059068 6 7 0 2.180052 10.896430 5.867450 7 7 0 2.709494 12.546061 4.417473 8 7 0 -0.482226 7.355800 6.490060 9 7 0 3.711475 4.228946 12.043244 10 6 0 3.096636 11.747693 5.447549 11 6 0 1.470273 12.146263 4.199443 12 6 0 -0.086447 10.391495 5.136542 13 6 0 -0.045268 9.172117 4.180289 14 6 0 -1.329647 8.305974 4.364292 15 6 0 -1.301570 7.077279 3.445344 16 6 0 -1.462150 7.859038 5.796976 17 6 0 -2.194877 7.254535 8.033971 18 6 0 -0.875726 7.013189 7.768932 19 6 0 2.937668 4.701916 11.323446 20 6 0 0.107750 6.425902 8.697056 21 6 0 -0.142646 6.375311 10.074509 22 6 0 0.779761 5.807967 10.939367 23 6 0 1.975781 5.288856 10.429617 24 6 0 2.242306 5.341870 9.057299 25 6 0 1.310353 5.908293 8.200342 26 6 0 0.058544 9.665422 2.742077 27 6 0 1.172707 9.356777 1.962728 28 6 0 1.261818 9.847922 0.669264 29 6 0 0.281013 10.645982 0.102867 30 6 0 -0.835388 10.960085 0.871459 31 6 0 -0.924250 10.467968 2.162722 32 1 0 4.075294 11.798928 5.903030 33 1 0 0.787098 12.529968 3.453970 34 1 0 0.981000 7.981491 5.302098 35 1 0 -2.195646 8.925378 4.117027 36 1 0 -2.751510 7.049308 8.936246 37 1 0 -1.056536 6.797041 10.478905 38 1 0 0.584892 5.771891 12.005123 39 1 0 3.171426 4.938607 8.670686 40 1 0 1.506011 5.947050 7.135047 41 1 0 1.964442 8.741279 2.369768 42 1 0 0.393634 11.009139 -0.911503 43 1 0 -1.635842 11.580396 0.485854 44 1 0 -0.933717 11.037835 4.901460 45 1 0 -0.172685 10.050752 6.169878 46 1 0 -0.412690 6.478402 3.654092 47 1 0 -2.188585 6.461755 3.609451 48 1 0 -1.281140 7.383891 2.397158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825010 0.000000 3 F 8.713412 5.416102 0.000000 4 O 4.662390 4.225984 4.799450 0.000000 5 N 5.454623 3.842755 5.507796 2.825753 0.000000 6 N 5.983105 5.145347 6.084647 3.062237 1.348069 7 N 7.641395 5.263385 5.407581 4.435030 2.188806 8 N 2.555611 5.213254 7.461668 2.802778 4.380540 9 N 9.344184 12.639808 13.287759 9.062438 10.175820 10 C 7.256718 5.793922 5.982886 4.014419 2.081751 11 C 6.585896 3.959053 5.071965 3.760752 1.345452 12 C 4.073096 2.988926 5.801829 2.416363 1.449383 13 C 4.022432 2.863566 4.882690 1.405014 2.479048 14 C 2.842270 2.978030 5.883042 2.440265 3.839912 15 C 3.722893 3.832235 5.625980 2.926280 5.026781 16 C 1.734531 4.172449 7.185794 2.959171 4.270195 17 C 1.717148 6.250110 9.558304 5.018104 5.937049 18 C 2.539683 6.280586 8.835230 4.121779 5.351791 19 C 8.189207 11.526008 12.383226 8.033190 9.180652 20 C 3.984725 7.574049 9.560238 4.805095 6.063643 21 C 4.697105 8.643136 10.905255 6.122900 7.053170 22 C 6.072068 9.875626 11.720700 7.011842 7.963778 23 C 6.755772 10.156453 11.324567 6.812844 8.006176 24 C 6.293487 9.271600 10.038016 5.661755 7.151248 25 C 4.977501 7.949595 9.082776 4.524148 6.127811 26 C 5.240038 2.369646 3.620210 2.355026 2.963584 27 C 6.417401 3.621397 2.346265 2.649521 3.586767 28 C 7.575374 4.072701 1.343409 4.035243 4.585384 29 C 7.800310 3.615524 2.349150 4.945868 5.056247 30 C 6.866692 2.344419 3.607334 4.794237 4.632917 31 C 5.546934 1.353764 4.062536 3.678430 3.622226 32 H 8.060527 6.868049 6.608881 4.737087 3.123005 33 H 6.736626 3.340901 4.872393 4.247056 2.134493 34 H 4.172174 4.769328 5.748816 0.974185 3.198315 35 H 2.833388 2.248353 6.201324 3.358069 4.124220 36 H 2.453230 7.153054 10.636134 6.081910 6.862693 37 H 4.418207 8.633288 11.409637 6.617723 7.298993 38 H 6.771835 10.729840 12.762335 8.032251 8.812273 39 H 7.120627 9.730651 9.903444 5.851679 7.481878 40 H 4.918035 7.347145 8.085977 3.675490 5.629626 41 H 6.583261 4.511924 2.586328 2.261892 3.715152 42 H 8.832779 4.506222 2.588272 5.988720 6.018572 43 H 7.288774 2.556385 4.508353 5.760335 5.363459 44 H 4.097155 2.295557 6.134620 3.359191 2.079397 45 H 3.530588 3.835718 6.740337 2.707853 2.047267 46 H 4.207371 4.673335 5.547141 2.579955 5.133473 47 H 3.480908 4.402048 6.595019 3.917285 5.940509 48 H 4.618709 3.530175 4.882212 3.304299 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473413 6.435954 0.000000 9 N 9.216346 11.328316 7.629036 0.000000 10 C 1.319505 1.359532 5.760539 10.020618 0.000000 11 C 2.201843 1.320244 5.657536 11.368030 2.088464 12 C 2.434379 3.602291 3.347252 10.005186 3.473905 13 C 3.282044 4.362163 2.970687 10.018689 4.255714 14 C 4.613885 5.856264 2.477871 10.049944 5.710592 15 C 5.707381 6.851368 3.165310 10.352174 6.720551 16 C 4.743031 6.424471 1.301486 8.885934 6.002188 17 C 6.090749 8.070450 2.308050 7.753287 7.407980 18 C 5.294618 7.395861 1.381209 6.860333 6.601819 19 C 8.289384 10.453475 6.488482 1.157837 9.175751 20 C 5.682141 7.908239 2.466498 5.386132 6.914781 21 C 6.598090 8.843920 3.731615 4.830843 7.795140 22 C 7.319673 9.573969 4.876959 3.508105 8.414768 23 C 7.231873 9.452578 5.082732 2.596119 8.233705 24 C 6.405635 8.581761 4.250848 3.508977 7.402348 25 C 5.574969 7.767088 2.869439 4.832545 6.698304 26 C 3.972925 4.258236 4.435556 11.375890 4.570059 27 C 4.316495 4.308018 5.219142 11.591238 4.643486 28 C 5.381790 4.839917 6.567650 12.920571 5.459643 29 C 6.074494 5.303173 7.225238 13.982811 6.140612 30 C 5.835825 5.258871 6.684629 13.812711 6.084549 31 C 4.852348 4.754626 5.348535 12.571399 5.347458 32 H 2.099454 2.151859 6.391946 9.753933 1.080675 33 H 3.230116 2.150396 6.131968 12.297746 3.149647 34 H 3.202221 4.960399 1.985893 8.184139 4.322193 35 H 5.108401 6.104098 3.321246 10.944198 6.143615 36 H 6.966933 8.969736 3.350733 7.705716 8.273248 37 H 6.967497 9.163797 4.068529 5.637038 8.189770 38 H 8.153311 10.391138 5.836389 3.486782 9.220675 39 H 6.658574 8.727918 4.893580 3.488470 7.533781 40 H 5.153397 7.237440 2.520649 5.648571 6.247016 41 H 4.113993 4.384582 4.988240 10.816165 4.448946 42 H 7.011290 6.010268 8.300430 14.993484 6.949044 43 H 6.632528 5.939030 7.431590 14.704111 6.858772 44 H 3.263233 3.972654 4.035452 10.906138 4.128663 45 H 2.518334 4.195766 2.731501 9.136550 3.753642 46 H 5.580344 6.866387 2.969407 9.614919 6.580068 47 H 6.621925 7.852570 3.465384 10.532095 7.697617 48 H 6.029984 6.830434 4.170240 11.310476 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338079 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826352 3.914167 2.550840 1.534583 0.000000 16 C 5.434290 2.956699 2.519009 1.506616 2.483365 17 C 7.215673 4.762467 4.811321 3.914166 4.678131 18 C 6.677830 4.354927 4.269542 3.670002 4.344981 19 C 10.407831 8.932769 8.938976 8.923510 9.256240 20 C 7.403210 5.333001 5.288317 4.936965 5.476399 21 C 8.391769 6.365250 6.524833 6.143535 6.766217 22 C 9.277789 7.445255 7.594953 7.343109 7.880575 23 C 9.278719 7.635860 7.630102 7.537707 7.919568 24 C 8.396104 6.803980 6.609767 6.600688 6.860375 25 C 7.412491 5.606872 5.352670 5.237724 5.549655 26 C 3.204913 2.506326 1.524001 2.531156 3.007154 27 C 3.587851 3.567802 2.536758 3.624013 3.676453 28 C 4.217581 4.697858 3.806899 4.769332 4.685514 29 C 4.521849 5.053481 4.347885 5.121484 5.139296 30 C 4.218835 4.367510 3.843107 4.414575 4.681708 31 C 3.563516 3.090529 2.553902 3.112150 3.644758 32 H 3.131930 4.459647 5.181409 6.616784 7.566033 33 H 1.081521 2.857831 3.534902 4.811592 5.839043 34 H 4.335961 2.641017 1.931133 2.514729 3.078191 35 H 4.880559 2.763627 2.165412 1.093049 2.160093 36 H 8.138777 5.719311 5.869343 4.950117 5.679181 37 H 8.627315 6.511683 6.807071 6.303964 7.043405 38 H 10.116578 8.304748 8.554921 8.274620 8.861862 39 H 8.650794 7.268968 6.959411 7.081232 7.203180 40 H 6.859248 5.126698 4.640918 4.613303 4.772194 41 H 3.896900 3.818952 2.739077 3.875389 3.820026 42 H 5.345463 6.098427 5.430804 6.173395 6.108630 43 H 4.874310 5.044106 4.688132 5.085064 5.398924 44 H 2.738724 1.091277 2.188682 2.812183 4.235751 45 H 3.312565 1.091479 2.178692 2.764589 4.187960 46 H 5.997300 4.197189 2.769113 2.164536 1.091942 47 H 6.785938 4.711035 3.502246 2.169954 1.092061 48 H 5.787805 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715912 3.024646 2.501996 3.721348 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315582 5.195903 4.264231 1.438282 2.790015 24 C 5.539751 4.939037 3.765013 2.455298 2.420998 25 C 4.155520 3.758548 2.487137 3.722537 1.400320 26 C 3.861080 6.236539 5.759902 10.323063 6.779283 27 C 4.887448 7.253967 6.587905 10.602163 7.421276 28 C 6.137515 8.538929 7.937890 11.949956 8.802701 29 C 6.574842 8.974094 8.561763 12.972706 9.575968 30 C 5.854061 8.178074 7.946996 12.753221 9.093310 31 C 4.505958 6.812651 6.585397 11.492634 7.752474 32 H 6.796856 8.031654 7.134248 9.002370 7.239985 33 H 5.689145 7.595971 7.198523 11.306281 8.075338 34 H 2.495772 4.251798 3.235786 7.130272 3.835122 35 H 2.120691 4.258424 4.328403 9.804133 5.703480 36 H 3.489001 1.079841 2.209635 6.601191 2.936191 37 H 4.817969 2.735475 2.724586 4.588732 2.160623 38 H 6.862045 5.069063 4.649682 2.673029 3.405687 39 H 6.185237 5.879298 4.636431 2.673537 3.405709 40 H 3.775727 4.026681 2.685356 4.598118 2.150420 41 H 4.926016 7.182865 6.340649 9.870763 6.988766 42 H 7.640076 10.040864 9.639961 13.998112 10.649516 43 H 6.487425 8.717779 8.630202 13.626587 9.850521 44 H 3.344538 5.071145 4.942017 9.816995 6.063095 45 H 2.570094 3.922108 3.504002 8.052552 4.427732 46 H 2.756714 4.791859 4.175202 8.555688 5.070020 47 H 2.695436 4.494988 4.396471 9.427684 5.581950 48 H 3.437629 5.711857 5.399790 10.230833 6.521923 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039270 9.088216 9.051431 7.958891 6.743567 27 C 8.741870 9.660668 9.427678 8.221707 7.128731 28 C 10.123744 11.046657 10.796264 9.572095 8.499422 29 C 10.855955 11.877915 11.756394 10.590662 9.437920 30 C 10.305153 11.424351 11.464026 10.394447 9.156272 31 C 8.941875 10.082101 10.177178 9.156373 7.889039 32 H 8.037902 8.492163 8.202376 7.416391 6.900878 33 H 9.087121 10.060642 10.124540 9.229501 8.163848 34 H 5.159293 6.045122 5.876336 4.760255 3.578608 35 H 6.797739 8.069426 8.394874 7.546075 6.169951 36 H 2.925079 4.245385 5.260859 5.279034 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330706 9.134868 8.768154 7.507081 6.515308 42 H 11.935343 12.947756 12.800228 11.615186 10.482591 43 H 11.012032 12.183267 12.308766 11.288442 10.018290 44 H 7.008948 8.169691 8.489786 7.733184 6.498513 45 H 5.362454 6.454177 6.740693 6.028512 4.845838 46 H 6.426921 7.412601 7.282002 6.126611 4.895129 47 H 6.781617 7.935124 8.076652 7.110977 5.798721 48 H 7.826565 8.927496 8.917237 7.806536 6.524582 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538750 5.469469 6.254149 7.026218 7.080619 33 H 3.040264 3.527271 3.895294 3.877552 3.430212 34 H 3.200040 3.616567 5.002557 5.884004 5.639313 35 H 2.742175 4.021556 4.969126 5.020736 4.064977 36 H 7.287535 8.327895 9.606353 10.008038 9.165504 37 H 8.326435 9.167717 10.531462 11.147445 10.472958 38 H 10.061841 10.679262 12.065404 12.865178 12.364992 39 H 8.196415 8.277185 9.579704 10.692807 10.636761 40 H 5.934613 6.204048 7.555315 8.545884 8.357344 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744273 3.987371 4.914036 4.965442 4.031950 45 H 3.457133 4.471219 5.688207 6.112999 5.416577 46 H 3.348272 3.695840 4.802795 5.519161 5.292183 47 H 4.008167 4.731927 5.658277 5.991894 5.437160 48 H 2.668165 3.178423 3.940013 4.283145 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384105 0.000000 33 H 2.974538 4.164678 0.000000 34 H 4.434888 4.950616 4.913432 0.000000 35 H 2.795593 7.125432 4.725407 3.519432 0.000000 36 H 7.804277 8.852374 8.521427 5.292222 5.201297 37 H 9.091321 8.502539 9.252845 5.688040 6.804476 38 H 11.009247 9.259785 10.901133 7.068930 8.938565 39 H 9.471114 7.452576 9.514615 5.040287 8.089229 40 H 7.146250 6.508729 7.576409 2.788241 5.628601 41 H 3.371775 5.127265 4.112881 3.184807 4.515877 42 H 3.388295 7.785643 4.639514 6.936893 6.027648 43 H 2.134419 7.874682 3.947409 6.557148 4.532981 44 H 2.797414 5.164551 2.698683 3.628759 2.582687 45 H 4.098320 4.601375 3.800507 2.523068 3.094033 46 H 4.289815 7.314897 6.172600 2.630128 3.062831 47 H 4.443119 8.542956 6.760330 3.901400 2.515377 48 H 3.113497 7.776572 5.645933 3.730024 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305726 0.000000 38 H 4.709712 2.464662 0.000000 39 H 6.293390 4.959748 4.301510 0.000000 40 H 4.752449 4.297734 4.959515 2.479668 0.000000 41 H 8.259636 8.869299 10.176468 7.457794 5.543082 42 H 11.070245 12.230542 13.939318 11.678434 9.571264 43 H 9.653216 11.094014 13.090605 11.585105 9.263779 44 H 5.957534 7.007661 8.972088 8.261952 6.071019 45 H 4.828228 5.471338 7.275483 6.600844 4.537614 46 H 5.804925 6.862518 8.440027 6.354768 4.010087 47 H 5.388585 6.970176 8.868788 7.527669 5.132718 48 H 6.710708 8.106138 9.919356 8.072293 5.681577 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962652 4.503879 0.000000 45 H 4.552238 7.168346 6.065375 1.778310 0.000000 46 H 3.524324 6.482468 6.128962 4.755610 4.375896 47 H 4.897007 6.912711 6.021865 4.917772 4.847735 48 H 3.518104 5.185993 4.624884 4.443370 4.751236 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722592 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118550246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2585 2495. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000003264 -0.000001391 2 9 -0.000001044 -0.000001349 -0.000000273 3 9 0.000001201 0.000003268 0.000001078 4 8 0.000000405 0.000000833 0.000000556 5 7 -0.000002355 0.000000663 0.000001149 6 7 -0.000002431 0.000002006 0.000001568 7 7 -0.000003022 0.000002625 0.000002168 8 7 0.000000742 -0.000001147 -0.000000835 9 7 0.000001289 0.000001167 0.000000155 10 6 -0.000002641 0.000002012 0.000001673 11 6 -0.000002891 0.000001115 0.000001407 12 6 -0.000001091 -0.000000241 0.000000211 13 6 -0.000000283 0.000000052 0.000000208 14 6 0.000000739 -0.000001123 -0.000000760 15 6 0.000002061 -0.000000899 -0.000000984 16 6 0.000000551 -0.000001682 -0.000000571 17 6 -0.000000055 -0.000002816 -0.000001112 18 6 0.000000506 -0.000001551 -0.000001413 19 6 0.000000768 0.000000899 -0.000000300 20 6 0.000000514 -0.000001084 -0.000000542 21 6 0.000000076 -0.000001630 -0.000000642 22 6 0.000000493 -0.000001185 -0.000000588 23 6 0.000001062 0.000000029 -0.000000057 24 6 0.000001320 0.000000729 -0.000000038 25 6 0.000001482 -0.000000032 -0.000000407 26 6 0.000000105 0.000000474 0.000000070 27 6 0.000000597 0.000001678 0.000000604 28 6 0.000000731 0.000002138 0.000000595 29 6 0.000000178 0.000001413 0.000000580 30 6 -0.000000375 0.000000190 0.000000212 31 6 -0.000000424 -0.000000303 -0.000000022 32 1 -0.000003045 0.000003197 0.000002383 33 1 -0.000002776 0.000001073 0.000001189 34 1 0.000000515 0.000000708 -0.000000060 35 1 0.000000171 -0.000001951 -0.000000925 36 1 -0.000000047 -0.000003715 -0.000001540 37 1 -0.000000436 -0.000002547 -0.000001020 38 1 -0.000000123 -0.000001531 -0.000000680 39 1 0.000001896 0.000001642 0.000000129 40 1 0.000001579 0.000000599 -0.000000246 41 1 0.000000990 0.000002293 0.000000705 42 1 0.000000295 0.000001770 0.000000685 43 1 -0.000000804 -0.000000394 0.000000082 44 1 -0.000001994 -0.000000988 0.000000161 45 1 -0.000001735 -0.000000662 0.000000172 46 1 0.000002518 -0.000000163 -0.000000849 47 1 0.000002559 -0.000001717 -0.000001529 48 1 0.000002231 -0.000000595 -0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000096 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= 4.00D-11 DEPred=-3.14D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04566 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.40868589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495671D-03 Quartic linear search produced a step of -0.79643. Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 0.00000 -0.00000 2.00661 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A44 2.24706 0.00000 -0.00000 0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 -0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A54 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 0.00000 2.12353 A78 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 -0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D2 3.12109 0.00000 0.00001 0.00000 0.00001 3.12110 D3 0.00723 -0.00000 -0.00000 0.00000 -0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 0.00000 -3.11212 D5 1.22659 -0.00000 0.00001 0.00001 0.00002 1.22661 D6 -0.89400 0.00000 0.00001 0.00000 0.00002 -0.89398 D7 -2.99177 0.00000 0.00001 0.00001 0.00002 -2.99175 D8 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 -0.00001 -0.00000 -0.00001 3.08404 D10 -0.00788 0.00000 0.00000 -0.00000 0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 0.00000 0.00001 0.00000 0.00001 -3.07848 D13 0.07124 0.00000 0.00001 0.00000 0.00001 0.07125 D14 -1.57553 -0.00000 -0.00000 0.00000 -0.00000 -1.57554 D15 2.56947 -0.00000 -0.00000 0.00000 -0.00000 2.56947 D16 0.51650 -0.00000 -0.00000 0.00000 -0.00000 0.51649 D17 1.48812 -0.00000 -0.00001 -0.00000 -0.00001 1.48811 D18 -0.65005 -0.00000 -0.00001 -0.00000 -0.00001 -0.65007 D19 -2.70303 -0.00000 -0.00001 -0.00000 -0.00001 -2.70304 D20 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D23 -3.13602 0.00000 0.00000 -0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 -0.00000 -0.00000 -0.00000 3.13846 D26 -0.00659 -0.00000 -0.00000 0.00000 0.00000 -0.00659 D27 -3.12776 -0.00000 -0.00001 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0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 -0.00000 0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.404955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944592 6.662035 2 9 0 -2.015803 10.801292 2.890783 3 9 0 2.345727 9.537570 -0.061204 4 8 0 1.107306 8.410621 4.436689 5 7 0 1.135660 11.166828 5.059073 6 7 0 2.180018 10.896463 5.867472 7 7 0 2.709479 12.546076 4.417482 8 7 0 -0.482223 7.355790 6.490056 9 7 0 3.711461 4.228884 12.043221 10 6 0 3.096608 11.747720 5.447572 11 6 0 1.470260 12.146274 4.199441 12 6 0 -0.086467 10.391511 5.136536 13 6 0 -0.045269 9.172129 4.180290 14 6 0 -1.329638 8.305969 4.364291 15 6 0 -1.301533 7.077265 3.445357 16 6 0 -1.462142 7.859048 5.796979 17 6 0 -2.194859 7.254592 8.033990 18 6 0 -0.875718 7.013206 7.768937 19 6 0 2.937657 4.701867 11.323428 20 6 0 0.107754 6.425902 8.697056 21 6 0 -0.142628 6.375331 10.074512 22 6 0 0.779774 5.807970 10.939364 23 6 0 1.975775 5.288823 10.429605 24 6 0 2.242285 5.341817 9.057284 25 6 0 1.310337 5.908256 8.200332 26 6 0 0.058544 9.665424 2.742075 27 6 0 1.172712 9.356783 1.962731 28 6 0 1.261821 9.847919 0.669263 29 6 0 0.281011 10.645966 0.102858 30 6 0 -0.835395 10.960065 0.871444 31 6 0 -0.924256 10.467957 2.162710 32 1 0 4.075259 11.798960 5.903066 33 1 0 0.787095 12.529971 3.453954 34 1 0 0.981001 7.981508 5.302105 35 1 0 -2.195644 8.925357 4.117012 36 1 0 -2.751485 7.049391 8.936274 37 1 0 -1.056502 6.797089 10.478915 38 1 0 0.584917 5.771909 12.005123 39 1 0 3.171391 4.938527 8.670663 40 1 0 1.505983 5.946998 7.135034 41 1 0 1.964451 8.741295 2.369778 42 1 0 0.393632 11.009116 -0.911515 43 1 0 -1.635854 11.580366 0.485832 44 1 0 -0.933738 11.037845 4.901441 45 1 0 -0.172716 10.050773 6.169872 46 1 0 -0.412648 6.478401 3.654121 47 1 0 -2.188542 6.461731 3.609460 48 1 0 -1.281094 7.383865 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824987 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454570 3.842762 5.507810 2.825746 0.000000 6 N 5.983043 5.145353 6.084673 3.062231 1.348069 7 N 7.641343 5.263399 5.407592 4.435009 2.188806 8 N 2.555611 5.213263 7.461666 2.802782 4.380555 9 N 9.344183 12.639827 13.287756 9.062444 10.175861 10 C 7.256658 5.793932 5.982908 4.014403 2.081751 11 C 6.585850 3.959066 5.071969 3.760735 1.345452 12 C 4.073049 2.988924 5.801834 2.416362 1.449383 13 C 4.022412 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978034 5.883038 2.440264 3.839912 15 C 3.722924 3.832246 5.625973 2.926275 5.026779 16 C 1.734530 4.172447 7.185791 2.959170 4.270186 17 C 1.717148 6.250098 9.558298 5.018095 5.937009 18 C 2.539683 6.280587 8.835226 4.121775 5.351783 19 C 8.189206 11.526025 12.383224 8.033195 9.180689 20 C 3.984725 7.574057 9.560235 4.805096 6.063653 21 C 4.697105 8.643141 10.905247 6.122892 7.053162 22 C 6.072068 9.875636 11.720692 7.011837 7.963783 23 C 6.755771 10.156469 11.324565 6.812849 8.006207 24 C 6.293486 9.271619 10.038020 5.661770 7.151298 25 C 4.977500 7.949611 9.082781 4.524164 6.127854 26 C 5.240023 2.369646 3.620210 2.355026 2.963591 27 C 6.417390 3.621397 2.346265 2.649522 3.586777 28 C 7.575365 4.072701 1.343409 4.035244 4.585398 29 C 7.800298 3.615524 2.349150 4.945869 5.056262 30 C 6.866677 2.344419 3.607334 4.794238 4.632930 31 C 5.546917 1.353764 4.062536 3.678431 3.622236 32 H 8.060463 6.868059 6.608909 4.737072 3.123005 33 H 6.736590 3.340918 4.872385 4.247039 2.134493 34 H 4.172160 4.769328 5.748815 0.974185 3.198319 35 H 2.833385 2.248357 6.201317 3.358069 4.124228 36 H 2.453230 7.153038 10.636127 6.081898 6.862643 37 H 4.418207 8.633287 11.409623 6.617707 7.298964 38 H 6.771836 10.729848 12.762323 8.032241 8.812269 39 H 7.120626 9.730674 9.903455 5.851703 7.481946 40 H 4.918033 7.347164 8.085988 3.675520 5.629687 41 H 6.583253 4.511924 2.586328 2.261894 3.715160 42 H 8.832768 4.506222 2.588272 5.988721 6.018588 43 H 7.288757 2.556385 4.508353 5.760336 5.363472 44 H 4.097112 2.295554 6.134619 3.359190 2.079397 45 H 3.530525 3.835711 6.740344 2.707855 2.047267 46 H 4.207399 4.673347 5.547141 2.579951 5.133467 47 H 3.480959 4.402059 6.595009 3.917281 5.940507 48 H 4.618738 3.530192 4.882198 3.304290 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473421 6.435960 0.000000 9 N 9.216388 11.328351 7.629034 0.000000 10 C 1.319505 1.359532 5.760542 10.020655 0.000000 11 C 2.201843 1.320244 5.657548 11.368067 2.088464 12 C 2.434379 3.602291 3.347274 10.005225 3.473905 13 C 3.282044 4.362157 2.970696 10.018701 4.255710 14 C 4.613881 5.856261 2.477868 10.049939 5.710586 15 C 5.707374 6.851360 3.165286 10.352132 6.720540 16 C 4.743015 6.424458 1.301486 8.885932 6.002171 17 C 6.090695 8.070406 2.308050 7.753287 7.407927 18 C 5.294599 7.395846 1.381209 6.860332 6.601798 19 C 8.289420 10.453505 6.488480 1.157837 9.175783 20 C 5.682142 7.908240 2.466498 5.386132 6.914777 21 C 6.598068 8.843902 3.731615 4.830843 7.795114 22 C 7.319668 9.573964 4.876959 3.508105 8.414757 23 C 7.231901 9.452601 5.082731 2.596119 8.233728 24 C 6.405690 8.581805 4.250846 3.508977 7.402397 25 C 5.575014 7.767123 2.869437 4.832544 6.698342 26 C 3.972936 4.258239 4.435561 11.375900 4.570066 27 C 4.316513 4.308021 5.219143 11.591241 4.643498 28 C 5.381813 4.839929 6.567650 12.920573 5.459664 29 C 6.074517 5.303193 7.225239 13.982818 6.140636 30 C 5.835843 5.258892 6.684633 13.812722 6.084570 31 C 4.852360 4.754640 5.348542 12.571412 5.347472 32 H 2.099454 2.151859 6.391945 9.753969 1.080675 33 H 3.230116 2.150396 6.131984 12.297783 3.149647 34 H 3.202225 4.960390 1.985894 8.184146 4.322187 35 H 5.108404 6.104107 3.321249 10.944201 6.143619 36 H 6.966867 8.969680 3.350734 7.705716 8.273182 37 H 6.967448 9.163756 4.068530 5.637038 8.189718 38 H 8.153291 10.391121 5.836389 3.486783 9.220650 39 H 6.658656 8.727985 4.893578 3.488469 7.533858 40 H 5.153468 7.237494 2.520646 5.648570 6.247078 41 H 4.114011 4.384577 4.988239 10.816164 4.448953 42 H 7.011315 6.010291 8.300431 14.993489 6.949072 43 H 6.632545 5.939055 7.431595 14.704125 6.858794 44 H 3.263232 3.972657 4.035479 10.906184 4.128665 45 H 2.518332 4.195767 2.731527 9.136599 3.753642 46 H 5.580332 6.866372 2.969373 9.614863 6.580050 47 H 6.621917 7.852564 3.465357 10.532045 7.697606 48 H 6.029980 6.830429 4.170218 11.310431 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826349 3.914167 2.550839 1.534582 0.000000 16 C 5.434282 2.956694 2.519007 1.506616 2.483365 17 C 7.215637 4.762438 4.811309 3.914166 4.678144 18 C 6.677822 4.354928 4.269541 3.669999 4.344970 19 C 10.407865 8.932806 8.938988 8.923505 9.256200 20 C 7.403217 5.333018 5.288322 4.936962 5.476376 21 C 8.391762 6.365255 6.524831 6.143532 6.766201 22 C 9.277793 7.445270 7.594956 7.343106 7.880551 23 C 9.278746 7.635893 7.630113 7.537703 7.919532 24 C 8.396148 6.804026 6.609786 6.600683 6.860331 25 C 7.412528 5.606914 5.352688 5.237719 5.549615 26 C 3.204915 2.506327 1.524001 2.531156 3.007156 27 C 3.587850 3.567805 2.536758 3.624010 3.676448 28 C 4.217588 4.697862 3.806900 4.769329 4.685510 29 C 4.521862 5.053484 4.347885 5.121483 5.139297 30 C 4.218851 4.367511 3.843107 4.414575 4.681714 31 C 3.563528 3.090530 2.553902 3.112151 3.644765 32 H 3.131930 4.459647 5.181405 6.616776 7.566019 33 H 1.081521 2.857831 3.534897 4.811596 5.839045 34 H 4.335957 2.641026 1.931134 2.514721 3.078170 35 H 4.880570 2.763633 2.165413 1.093049 2.160092 36 H 8.138731 5.719274 5.869328 4.950118 5.679199 37 H 8.627289 6.511671 6.807062 6.303963 7.043399 38 H 10.116573 8.304756 8.554920 8.274618 8.861842 39 H 8.650855 7.269026 6.959435 7.081226 7.203129 40 H 6.859301 5.126752 4.640944 4.613297 4.772145 41 H 3.896893 3.818956 2.739077 3.875385 3.820015 42 H 5.345477 6.098430 5.430804 6.173393 6.108631 43 H 4.874329 5.044107 4.688132 5.085064 5.398933 44 H 2.738727 1.091277 2.188683 2.812190 4.235758 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997291 4.197187 2.769113 2.164536 1.091942 47 H 6.785937 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811525 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024646 2.501996 3.721348 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939037 3.765013 2.455298 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861078 6.236530 5.759900 10.323072 6.779287 27 C 4.887445 7.253959 6.587902 10.602166 7.421276 28 C 6.137512 8.538922 7.937887 11.949959 8.802700 29 C 6.574839 8.974086 8.561760 12.972713 9.575970 30 C 5.854059 8.178064 7.946995 12.753232 9.093314 31 C 4.505956 6.812641 6.585396 11.492646 7.752479 32 H 6.796836 8.031594 7.134220 9.002400 7.239975 33 H 5.689144 7.595946 7.198522 11.306314 8.075350 34 H 2.495766 4.251787 3.235781 7.130279 3.835123 35 H 2.120691 4.258424 4.328405 9.804136 5.703483 36 H 3.489000 1.079841 2.209636 6.601191 2.936190 37 H 4.817969 2.735475 2.724586 4.588732 2.160623 38 H 6.862045 5.069063 4.649682 2.673029 3.405687 39 H 6.185235 5.879298 4.636431 2.673537 3.405709 40 H 3.775724 4.026680 2.685355 4.598118 2.150420 41 H 4.926013 7.182858 6.340644 9.870763 6.988764 42 H 7.640073 10.040856 9.639958 13.998117 10.649517 43 H 6.487423 8.717769 8.630201 13.626600 9.850526 44 H 3.344541 5.071124 4.942026 9.817038 6.063120 45 H 2.570083 3.922068 3.504002 8.052599 4.427754 46 H 2.756712 4.791868 4.175183 8.555634 5.069986 47 H 2.695439 4.495012 4.396462 9.427637 5.581925 48 H 3.437629 5.711869 5.399780 10.230792 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039268 9.088217 9.051439 7.958905 6.743580 27 C 8.741864 9.660664 9.427681 8.221716 7.128741 28 C 10.123738 11.046653 10.796266 9.572103 8.499429 29 C 10.855952 11.877914 11.756399 10.590672 9.437928 30 C 10.305153 11.424354 11.464035 10.394460 9.156284 31 C 8.941876 10.082106 10.177188 9.156388 7.889053 32 H 8.037867 8.492143 8.202395 7.416440 6.900915 33 H 9.087121 10.060652 10.124568 9.229541 8.163883 34 H 5.159285 6.045118 5.876342 4.760271 3.578625 35 H 6.797744 8.069431 8.394877 7.546076 6.169952 36 H 2.925078 4.245385 5.260859 5.279034 4.282779 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145560 1.083807 41 H 8.330697 9.134860 8.768153 7.507089 6.515315 42 H 11.935340 12.947755 12.800232 11.615194 10.482598 43 H 11.012034 12.183273 12.308777 11.288456 10.018301 44 H 7.008964 8.169715 8.489825 7.733233 6.498557 45 H 5.362461 6.454197 6.740735 6.028569 4.845890 46 H 6.426893 7.412565 7.281953 6.126554 4.895076 47 H 6.781603 7.935099 8.076610 7.110923 5.798671 48 H 7.826549 8.927472 8.917200 7.806492 6.524542 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469484 6.254174 7.026246 7.080642 33 H 3.040261 3.527261 3.895289 3.877556 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742173 4.021552 4.969121 5.020732 4.064975 36 H 7.287524 8.327886 9.606345 10.008028 9.165492 37 H 8.326426 9.167705 10.531451 11.147437 10.472953 38 H 10.061839 10.679254 12.065396 12.865174 12.364993 39 H 8.196435 8.277201 9.579718 10.692822 10.636779 40 H 5.934633 6.204065 7.555329 8.545897 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987370 4.914035 4.965439 4.031946 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348278 3.695842 4.802798 5.519169 5.292194 47 H 4.008167 4.731920 5.658271 5.991892 5.437163 48 H 2.668164 3.178412 3.940004 4.283145 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950609 4.913428 0.000000 35 H 2.795593 7.125435 4.725423 3.519428 0.000000 36 H 7.804263 8.852299 8.521393 5.292210 5.201298 37 H 9.091316 8.502475 9.252830 5.688025 6.804483 38 H 11.009249 9.259748 10.901136 7.068923 8.938572 39 H 9.471134 7.452659 9.514670 5.040310 8.089229 40 H 7.146267 6.508793 7.576455 2.788273 5.628599 41 H 3.371775 5.127276 4.112866 3.184806 4.515872 42 H 3.388295 7.785676 4.639519 6.936893 6.027643 43 H 2.134419 7.874707 3.947427 6.557148 4.532979 44 H 2.797411 5.164553 2.698689 3.628768 2.582701 45 H 4.098317 4.601374 3.800510 2.523082 3.094032 46 H 4.289825 7.314876 6.172596 2.630102 3.062831 47 H 4.443124 8.542942 6.760335 3.901381 2.515375 48 H 3.113507 7.776562 5.645937 3.730002 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305725 0.000000 38 H 4.709711 2.464663 0.000000 39 H 6.293390 4.959748 4.301511 0.000000 40 H 4.752449 4.297734 4.959515 2.479668 0.000000 41 H 8.259629 8.869284 10.176456 7.457809 5.543100 42 H 11.070236 12.230534 13.939314 11.678447 9.571275 43 H 9.653203 11.094011 13.090609 11.585123 9.263792 44 H 5.957504 7.007661 8.972107 8.262010 6.071071 45 H 4.828180 5.471324 7.275495 6.600914 4.537679 46 H 5.804940 6.862501 8.439994 6.354702 4.010023 47 H 5.388617 6.970179 8.868771 7.527603 5.132654 48 H 6.710725 8.106133 9.919335 8.072240 5.681529 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481401 5.962650 4.503875 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524319 6.482476 6.128974 4.755614 4.375889 47 H 4.896996 6.912709 6.021871 4.917781 4.847730 48 H 3.518086 5.185993 4.624897 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120013929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000007 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000044 0.000017 -0.000014 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000016 -0.000003318 -0.000001476 2 9 -0.000001029 -0.000001401 -0.000000281 3 9 0.000001210 0.000003283 0.000001077 4 8 0.000000431 0.000000839 0.000000334 5 7 -0.000002193 0.000000738 0.000001134 6 7 -0.000002305 0.000001588 0.000001268 7 7 -0.000003108 0.000002415 0.000002055 8 7 0.000000638 -0.000000901 -0.000000655 9 7 0.000001233 0.000001167 0.000000141 10 6 -0.000002861 0.000002414 0.000001956 11 6 -0.000002756 0.000001275 0.000001405 12 6 -0.000001374 -0.000000240 0.000000340 13 6 -0.000000108 0.000000020 0.000000056 14 6 0.000000664 -0.000001172 -0.000000755 15 6 0.000001994 -0.000000914 -0.000001021 16 6 0.000000460 -0.000001734 -0.000000804 17 6 0.000000045 -0.000002886 -0.000001262 18 6 0.000000464 -0.000001675 -0.000001033 19 6 0.000000907 0.000000878 -0.000000218 20 6 0.000000604 -0.000001069 -0.000000615 21 6 0.000000112 -0.000001660 -0.000000708 22 6 0.000000500 -0.000001139 -0.000000641 23 6 0.000001027 0.000000024 -0.000000146 24 6 0.000001328 0.000000663 0.000000090 25 6 0.000001330 0.000000069 -0.000000346 26 6 0.000000072 0.000000492 0.000000158 27 6 0.000000644 0.000001696 0.000000558 28 6 0.000000732 0.000002112 0.000000699 29 6 0.000000193 0.000001398 0.000000528 30 6 -0.000000369 0.000000186 0.000000225 31 6 -0.000000452 -0.000000220 0.000000044 32 1 -0.000003062 0.000003205 0.000002351 33 1 -0.000002772 0.000000974 0.000001211 34 1 0.000000599 0.000000687 0.000000106 35 1 0.000000191 -0.000001795 -0.000000873 36 1 -0.000000031 -0.000003693 -0.000001593 37 1 -0.000000419 -0.000002547 -0.000001018 38 1 -0.000000098 -0.000001524 -0.000000668 39 1 0.000001874 0.000001623 0.000000129 40 1 0.000001584 0.000000568 -0.000000266 41 1 0.000001011 0.000002296 0.000000707 42 1 0.000000282 0.000001770 0.000000696 43 1 -0.000000784 -0.000000401 0.000000072 44 1 -0.000002048 -0.000000984 0.000000147 45 1 -0.000001625 -0.000000613 0.000000229 46 1 0.000002506 -0.000000159 -0.000000857 47 1 0.000002538 -0.000001733 -0.000001532 48 1 0.000002207 -0.000000604 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000063 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -9.09D-12 DEPred=-3.40D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-8.01039196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 -0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.105304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944595 6.662038 2 9 0 -2.015808 10.801279 2.890770 3 9 0 2.345744 9.537572 -0.061190 4 8 0 1.107309 8.410634 4.436700 5 7 0 1.135645 11.166844 5.059076 6 7 0 2.180003 10.896484 5.867478 7 7 0 2.709459 12.546099 4.417488 8 7 0 -0.482220 7.355792 6.490057 9 7 0 3.711455 4.228849 12.043205 10 6 0 3.096591 11.747743 5.447577 11 6 0 1.470244 12.146291 4.199443 12 6 0 -0.086477 10.391521 5.136535 13 6 0 -0.045269 9.172135 4.180294 14 6 0 -1.329634 8.305970 4.364292 15 6 0 -1.301523 7.077265 3.445360 16 6 0 -1.462140 7.859049 5.796980 17 6 0 -2.194855 7.254596 8.033993 18 6 0 -0.875714 7.013209 7.768938 19 6 0 2.937654 4.701841 11.323416 20 6 0 0.107757 6.425900 8.697055 21 6 0 -0.142603 6.375369 10.074517 22 6 0 0.779798 5.808001 10.939366 23 6 0 1.975774 5.288807 10.429597 24 6 0 2.242262 5.341762 9.057270 25 6 0 1.310316 5.908209 8.200321 26 6 0 0.058548 9.665425 2.742077 27 6 0 1.172722 9.356787 1.962740 28 6 0 1.261834 9.847917 0.669269 29 6 0 0.281020 10.645954 0.102856 30 6 0 -0.835392 10.960049 0.871436 31 6 0 -0.924255 10.467948 2.162704 32 1 0 4.075241 11.798989 5.903074 33 1 0 0.787078 12.529985 3.453956 34 1 0 0.981004 7.981522 5.302117 35 1 0 -2.195643 8.925354 4.117010 36 1 0 -2.751480 7.049391 8.936277 37 1 0 -1.056457 6.797165 10.478925 38 1 0 0.584959 5.771970 12.005129 39 1 0 3.171349 4.938435 8.670643 40 1 0 1.505944 5.946922 7.135019 41 1 0 1.964463 8.741308 2.369794 42 1 0 0.393643 11.009099 -0.911518 43 1 0 -1.635853 11.580342 0.485817 44 1 0 -0.933751 11.037849 4.901431 45 1 0 -0.172732 10.050786 6.169872 46 1 0 -0.412634 6.478407 3.654126 47 1 0 -2.188528 6.461726 3.609463 48 1 0 -1.281085 7.383864 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454565 3.842765 5.507812 2.825747 0.000000 6 N 5.983037 5.145355 6.084671 3.062230 1.348069 7 N 7.641338 5.263403 5.407595 4.435011 2.188806 8 N 2.555611 5.213265 7.461661 2.802778 4.380560 9 N 9.344182 12.639836 13.287742 9.062440 10.175885 10 C 7.256652 5.793935 5.982905 4.014401 2.081751 11 C 6.585846 3.959070 5.071974 3.760737 1.345452 12 C 4.073046 2.988926 5.801834 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978031 5.883039 2.440264 3.839912 15 C 3.722928 3.832239 5.625972 2.926277 5.026780 16 C 1.734530 4.172448 7.185790 2.959168 4.270187 17 C 1.717148 6.250101 9.558296 5.018090 5.937006 18 C 2.539682 6.280590 8.835220 4.121770 5.351785 19 C 8.189204 11.526033 12.383211 8.033191 9.180711 20 C 3.984725 7.574061 9.560227 4.805090 6.063661 21 C 4.697107 8.643136 10.905226 6.122872 7.053141 22 C 6.072069 9.875633 11.720671 7.011820 7.963770 23 C 6.755770 10.156476 11.324553 6.812845 8.006225 24 C 6.293482 9.271635 10.038020 5.661781 7.151345 25 C 4.977496 7.949627 9.082784 4.524178 6.127901 26 C 5.240024 2.369647 3.620210 2.355026 2.963592 27 C 6.417391 3.621397 2.346265 2.649522 3.586778 28 C 7.575366 4.072701 1.343409 4.035244 4.585400 29 C 7.800300 3.615524 2.349150 4.945869 5.056266 30 C 6.866679 2.344419 3.607334 4.794238 4.632934 31 C 5.546919 1.353765 4.062536 3.678430 3.622239 32 H 8.060456 6.868062 6.608904 4.737069 3.123005 33 H 6.736588 3.340924 4.872395 4.247045 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198321 35 H 2.833387 2.248355 6.201320 3.358069 4.124226 36 H 2.453232 7.153044 10.636125 6.081893 6.862641 37 H 4.418212 8.633271 11.409594 6.617676 7.298915 38 H 6.771839 10.729840 12.762295 8.032217 8.812240 39 H 7.120621 9.730697 9.903464 5.851726 7.482018 40 H 4.918026 7.347188 8.086004 3.675556 5.629764 41 H 6.583253 4.511924 2.586329 2.261893 3.715158 42 H 8.832770 4.506222 2.588271 5.988721 6.018592 43 H 7.288759 2.556385 4.508353 5.760335 5.363476 44 H 4.097110 2.295555 6.134617 3.359190 2.079396 45 H 3.530518 3.835711 6.740345 2.707857 2.047267 46 H 4.207403 4.673339 5.547135 2.579951 5.133468 47 H 3.480964 4.402053 6.595009 3.917282 5.940508 48 H 4.618741 3.530182 4.882201 3.304295 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435964 0.000000 9 N 9.216415 11.328380 7.629033 0.000000 10 C 1.319505 1.359532 5.760546 10.020685 0.000000 11 C 2.201843 1.320244 5.657552 11.368092 2.088464 12 C 2.434378 3.602290 3.347280 10.005244 3.473904 13 C 3.282043 4.362158 2.970695 10.018704 4.255708 14 C 4.613879 5.856261 2.477867 10.049936 5.710585 15 C 5.707373 6.851361 3.165282 10.352118 6.720539 16 C 4.743015 6.424459 1.301486 8.885931 6.002171 17 C 6.090691 8.070403 2.308051 7.753284 7.407923 18 C 5.294600 7.395847 1.381209 6.860331 6.601798 19 C 8.289445 10.453530 6.488478 1.157837 9.175809 20 C 5.682150 7.908247 2.466498 5.386130 6.914785 21 C 6.598042 8.843876 3.731611 4.830843 7.795085 22 C 7.319651 9.573946 4.876956 3.508105 8.414738 23 C 7.231922 9.452621 5.082730 2.596118 8.233749 24 C 6.405747 8.581860 4.250848 3.508976 7.402456 25 C 5.575070 7.767175 2.869440 4.832543 6.698398 26 C 3.972934 4.258241 4.435559 11.375899 4.570064 27 C 4.316510 4.308022 5.219139 11.591234 4.643494 28 C 5.381812 4.839932 6.567646 12.920564 5.459661 29 C 6.074518 5.303198 7.225236 13.982813 6.140637 30 C 5.835844 5.258898 6.684632 13.812723 6.084572 31 C 4.852361 4.754644 5.348541 12.571415 5.347473 32 H 2.099454 2.151859 6.391947 9.754003 1.080675 33 H 3.230116 2.150396 6.131990 12.297807 3.149647 34 H 3.202223 4.960392 1.985891 8.184143 4.322186 35 H 5.108401 6.104105 3.321249 10.944201 6.143617 36 H 6.966863 8.969677 3.350734 7.705711 8.273178 37 H 6.967391 9.163699 4.068523 5.637039 8.189658 38 H 8.153255 10.391084 5.836384 3.486783 9.220610 39 H 6.658743 8.728071 4.893582 3.488467 7.533951 40 H 5.153561 7.237580 2.520653 5.648570 6.247171 41 H 4.114004 4.384575 4.988234 10.816152 4.448945 42 H 7.011316 6.010298 8.300428 14.993483 6.949073 43 H 6.632547 5.939062 7.431594 14.704128 6.858798 44 H 3.263233 3.972656 4.035487 10.906207 4.128666 45 H 2.518335 4.195767 2.731537 9.136624 3.753645 46 H 5.580331 6.866372 2.969369 9.614847 6.580048 47 H 6.621916 7.852565 3.465351 10.532025 7.697605 48 H 6.029981 6.830432 4.170215 11.310419 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560029 0.000000 15 C 5.826350 3.914167 2.550840 1.534583 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215636 4.762439 4.811307 3.914167 4.678145 18 C 6.677824 4.354932 4.269540 3.669998 4.344967 19 C 10.407887 8.932823 8.938990 8.923502 9.256188 20 C 7.403225 5.333027 5.288322 4.936961 5.476371 21 C 8.391740 6.365241 6.524817 6.143527 6.766201 22 C 9.277779 7.445263 7.594945 7.343102 7.880548 23 C 9.278764 7.635908 7.630115 7.537700 7.919522 24 C 8.396196 6.804062 6.609800 6.600683 6.860315 25 C 7.412575 5.606952 5.352704 5.237721 5.549599 26 C 3.204918 2.506327 1.524002 2.531156 3.007154 27 C 3.587853 3.567805 2.536758 3.624011 3.676449 28 C 4.217592 4.697862 3.806900 4.769329 4.685509 29 C 4.521868 5.053485 4.347885 5.121482 5.139292 30 C 4.218857 4.367512 3.843107 4.414573 4.681707 31 C 3.563533 3.090531 2.553902 3.112149 3.644759 32 H 3.131930 4.459646 5.181402 6.616774 7.566017 33 H 1.081521 2.857831 3.534901 4.811599 5.839049 34 H 4.335959 2.641028 1.931134 2.514723 3.078174 35 H 4.880569 2.763630 2.165413 1.093049 2.160093 36 H 8.138730 5.719276 5.869327 4.950119 5.679201 37 H 8.627239 6.511635 6.807036 6.303955 7.043404 38 H 10.116542 8.304737 8.554902 8.274612 8.861842 39 H 8.650929 7.269079 6.959460 7.081229 7.203108 40 H 6.859377 5.126813 4.640977 4.613301 4.772120 41 H 3.896893 3.818955 2.739077 3.875387 3.820019 42 H 5.345484 6.098431 5.430804 6.173392 6.108625 43 H 4.874336 5.044109 4.688132 5.085061 5.398924 44 H 2.738726 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997291 4.197186 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502245 2.169954 1.092060 48 H 5.787807 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539749 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722535 1.400321 26 C 3.861078 6.236530 5.759898 10.323071 6.779285 27 C 4.887445 7.253958 6.587897 10.602158 7.421270 28 C 6.137512 8.538921 7.937882 11.949950 8.802694 29 C 6.574839 8.974086 8.561757 12.972708 9.575966 30 C 5.854059 8.178066 7.946994 12.753232 9.093313 31 C 4.505956 6.812643 6.585396 11.492648 7.752479 32 H 6.796835 8.031589 7.134220 9.002428 7.239982 33 H 5.689147 7.595946 7.198526 11.306335 8.075358 34 H 2.495765 4.251782 3.235775 7.130275 3.835117 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817964 2.735485 2.724586 4.588733 2.160623 38 H 6.862042 5.069069 4.649683 2.673029 3.405687 39 H 6.185236 5.879291 4.636430 2.673536 3.405709 40 H 3.775726 4.026671 2.685352 4.598117 2.150419 41 H 4.926012 7.182854 6.340638 9.870751 6.988755 42 H 7.640072 10.040857 9.639955 13.998111 10.649513 43 H 6.487423 8.717771 8.630201 13.626602 9.850526 44 H 3.344544 5.071128 4.942033 9.817059 6.063132 45 H 2.570084 3.922067 3.504008 8.052622 4.427767 46 H 2.756712 4.791870 4.175181 8.555619 5.069980 47 H 2.695437 4.495014 4.396458 9.427619 5.581916 48 H 3.437629 5.711870 5.399778 10.230780 6.521895 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039254 9.088205 9.051437 7.958916 6.743592 27 C 8.741845 9.660646 9.427674 8.221722 7.128748 28 C 10.123720 11.046636 10.796259 9.572107 8.499435 29 C 10.855937 11.877900 11.756395 10.590678 9.437935 30 C 10.305142 11.424345 11.464035 10.394470 9.156294 31 C 8.941866 10.082098 10.177190 9.156400 7.889065 32 H 8.037835 8.492121 8.202417 7.416505 6.900974 33 H 9.087103 10.060641 10.124586 9.229586 8.163926 34 H 5.159266 6.045102 5.876337 4.760282 3.578640 35 H 6.797741 8.069428 8.394877 7.546079 6.169955 36 H 2.925087 4.245390 5.260855 5.279024 4.282769 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330675 9.134839 8.768143 7.507092 6.515321 42 H 11.935325 12.947741 12.800226 11.615199 10.482604 43 H 11.012025 12.183266 12.308779 11.288466 10.018312 44 H 7.008955 8.169713 8.489844 7.733270 6.498594 45 H 5.362448 6.454193 6.740756 6.028613 4.845937 46 H 6.426893 7.412561 7.281941 6.126533 4.895056 47 H 6.781606 7.935098 8.076595 7.110895 5.798644 48 H 7.826548 8.927468 8.917190 7.806478 6.524529 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469478 6.254171 7.026245 7.080643 33 H 3.040269 3.527269 3.895300 3.877569 3.430236 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020733 4.064975 36 H 7.287524 8.327885 9.606344 10.008030 9.165496 37 H 8.326402 9.167677 10.531424 11.147414 10.472933 38 H 10.061820 10.679230 12.065372 12.865154 12.364978 39 H 8.196455 8.277217 9.579731 10.692837 10.636797 40 H 5.934658 6.204087 7.555347 8.545915 8.357379 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348273 3.695837 4.802791 5.519160 5.292183 47 H 4.008166 4.731921 5.658270 5.991889 5.437158 48 H 2.668164 3.178416 3.940004 4.283140 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974557 4.164679 0.000000 34 H 4.434889 4.950606 4.913433 0.000000 35 H 2.795592 7.125432 4.725424 3.519429 0.000000 36 H 7.804267 8.852294 8.521394 5.292204 5.201301 37 H 9.091296 8.502410 9.252786 5.687995 6.804476 38 H 11.009235 9.259703 10.901109 7.068899 8.938568 39 H 9.471154 7.452762 9.514737 5.040334 8.089234 40 H 7.146290 6.508891 7.576524 2.788314 5.628604 41 H 3.371774 5.127266 4.112872 3.184805 4.515874 42 H 3.388295 7.785676 4.639531 6.936893 6.027644 43 H 2.134418 7.874710 3.947437 6.557148 4.532978 44 H 2.797411 5.164554 2.698686 3.628769 2.582697 45 H 4.098318 4.601377 3.800509 2.523085 3.094028 46 H 4.289817 7.314874 6.172599 2.630106 3.062831 47 H 4.443120 8.542940 6.760339 3.901383 2.515376 48 H 3.113499 7.776562 5.645942 3.730008 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305749 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293378 4.959748 4.301510 0.000000 40 H 4.752434 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869253 10.176427 7.457823 5.543122 42 H 11.070238 12.230510 13.939293 11.678460 9.571292 43 H 9.653207 11.093993 13.090597 11.585141 9.263811 44 H 5.957510 7.007631 8.972094 8.262061 6.071126 45 H 4.828179 5.471284 7.275478 6.600975 4.537749 46 H 5.804942 6.862506 8.439994 6.354675 4.009992 47 H 5.388619 6.970194 8.868776 7.527565 5.132611 48 H 6.710727 8.106135 9.919334 8.072221 5.681509 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481398 5.962649 4.503875 0.000000 45 H 4.552245 7.168350 6.065373 1.778310 0.000000 46 H 3.524318 6.482466 6.128963 4.755612 4.375892 47 H 4.897000 6.912705 6.021864 4.917779 4.847729 48 H 3.518094 5.185988 4.624885 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116726618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000019 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000001 -0.000003232 -0.000001460 2 9 -0.000000934 -0.000001414 -0.000000329 3 9 0.000001322 0.000003264 0.000001007 4 8 0.000000555 0.000001020 0.000000120 5 7 -0.000001818 0.000000848 0.000000986 6 7 -0.000002263 0.000001260 0.000001059 7 7 -0.000002952 0.000002140 0.000001636 8 7 0.000000480 -0.000001053 -0.000000510 9 7 0.000001251 0.000001225 0.000000167 10 6 -0.000003147 0.000002751 0.000002439 11 6 -0.000002846 0.000001520 0.000001591 12 6 -0.000001824 -0.000000335 0.000000435 13 6 0.000000040 0.000000073 -0.000000136 14 6 0.000000460 -0.000001305 -0.000000712 15 6 0.000002137 -0.000000843 -0.000001036 16 6 0.000000617 -0.000001593 -0.000000955 17 6 0.000000253 -0.000002957 -0.000001414 18 6 0.000000465 -0.000001758 -0.000000715 19 6 0.000001157 0.000000642 0.000000034 20 6 0.000000645 -0.000001091 -0.000000735 21 6 0.000000120 -0.000001674 -0.000000810 22 6 0.000000239 -0.000001110 -0.000000550 23 6 0.000000908 0.000000143 -0.000000353 24 6 0.000001523 0.000000676 -0.000000017 25 6 0.000001071 0.000000219 -0.000000311 26 6 -0.000000008 0.000000486 0.000000315 27 6 0.000000651 0.000001724 0.000000473 28 6 0.000000608 0.000002105 0.000000876 29 6 0.000000229 0.000001388 0.000000531 30 6 -0.000000377 0.000000223 0.000000160 31 6 -0.000000496 -0.000000173 0.000000185 32 1 -0.000003056 0.000003191 0.000002291 33 1 -0.000002770 0.000000871 0.000001259 34 1 0.000000488 0.000000571 0.000000210 35 1 0.000000178 -0.000001819 -0.000000856 36 1 -0.000000063 -0.000003612 -0.000001605 37 1 -0.000000432 -0.000002620 -0.000001006 38 1 -0.000000118 -0.000001558 -0.000000648 39 1 0.000001912 0.000001662 0.000000114 40 1 0.000001657 0.000000589 -0.000000232 41 1 0.000001014 0.000002268 0.000000661 42 1 0.000000252 0.000001783 0.000000694 43 1 -0.000000746 -0.000000395 0.000000034 44 1 -0.000002005 -0.000000951 0.000000187 45 1 -0.000001551 -0.000000635 0.000000210 46 1 0.000002493 -0.000000188 -0.000000838 47 1 0.000002513 -0.000001737 -0.000001537 48 1 0.000002167 -0.000000589 -0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003612 RMS 0.000001385 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 0.000000057 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= -1.55D-11 DEPred=-2.11D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.88704497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 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0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000023 0.000004 NO Predicted change in Energy=-1.507565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944588 6.662036 2 9 0 -2.015804 10.801286 2.890778 3 9 0 2.345735 9.537570 -0.061197 4 8 0 1.107305 8.410622 4.436692 5 7 0 1.135658 11.166831 5.059070 6 7 0 2.180015 10.896471 5.867473 7 7 0 2.709475 12.546082 4.417480 8 7 0 -0.482222 7.355794 6.490058 9 7 0 3.711462 4.228875 12.043216 10 6 0 3.096603 11.747730 5.447574 11 6 0 1.470258 12.146277 4.199437 12 6 0 -0.086468 10.391515 5.136534 13 6 0 -0.045269 9.172130 4.180291 14 6 0 -1.329639 8.305972 4.364293 15 6 0 -1.301538 7.077269 3.445358 16 6 0 -1.462142 7.859049 5.796981 17 6 0 -2.194859 7.254589 8.033991 18 6 0 -0.875717 7.013206 7.768938 19 6 0 2.937658 4.701860 11.323424 20 6 0 0.107755 6.425901 8.697056 21 6 0 -0.142622 6.375335 10.074514 22 6 0 0.779780 5.807973 10.939364 23 6 0 1.975777 5.288818 10.429603 24 6 0 2.242282 5.341807 9.057281 25 6 0 1.310334 5.908249 8.200330 26 6 0 0.058545 9.665423 2.742075 27 6 0 1.172716 9.356783 1.962735 28 6 0 1.261827 9.847917 0.669266 29 6 0 0.281016 10.645961 0.102857 30 6 0 -0.835393 10.960058 0.871441 31 6 0 -0.924255 10.467953 2.162708 32 1 0 4.075253 11.798975 5.903071 33 1 0 0.787095 12.529969 3.453947 34 1 0 0.981001 7.981513 5.302111 35 1 0 -2.195644 8.925362 4.117016 36 1 0 -2.751486 7.049384 8.936274 37 1 0 -1.056493 6.797099 10.478918 38 1 0 0.584926 5.771916 12.005124 39 1 0 3.171384 4.938511 8.670658 40 1 0 1.505977 5.946987 7.135031 41 1 0 1.964456 8.741298 2.369784 42 1 0 0.393638 11.009109 -0.911516 43 1 0 -1.635852 11.580357 0.485827 44 1 0 -0.933739 11.037847 4.901435 45 1 0 -0.172719 10.050779 6.169872 46 1 0 -0.412653 6.478404 3.654119 47 1 0 -2.188548 6.461736 3.609462 48 1 0 -1.281102 7.383870 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824991 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454576 3.842763 5.507805 2.825747 0.000000 6 N 5.983048 5.145354 6.084670 3.062235 1.348069 7 N 7.641348 5.263401 5.407587 4.435013 2.188806 8 N 2.555611 5.213263 7.461665 2.802779 4.380556 9 N 9.344183 12.639829 13.287749 9.062441 10.175868 10 C 7.256663 5.793934 5.982907 4.014409 2.081751 11 C 6.585856 3.959068 5.071964 3.760737 1.345452 12 C 4.073055 2.988924 5.801831 2.416363 1.449383 13 C 4.022414 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978030 5.883041 2.440264 3.839911 15 C 3.722921 3.832237 5.625977 2.926278 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270187 17 C 1.717148 6.250101 9.558299 5.018093 5.937014 18 C 2.539683 6.280589 8.835225 4.121773 5.351787 19 C 8.189206 11.526027 12.383217 8.033192 9.180696 20 C 3.984725 7.574058 9.560232 4.805093 6.063658 21 C 4.697106 8.643142 10.905242 6.122887 7.053163 22 C 6.072069 9.875637 11.720686 7.011833 7.963785 23 C 6.755771 10.156471 11.324560 6.812846 8.006214 24 C 6.293485 9.271621 10.038016 5.661770 7.151308 25 C 4.977499 7.949613 9.082778 4.524164 6.127864 26 C 5.240026 2.369646 3.620210 2.355026 2.963590 27 C 6.417393 3.621397 2.346265 2.649522 3.586773 28 C 7.575368 4.072701 1.343409 4.035244 4.585394 29 C 7.800302 3.615524 2.349150 4.945869 5.056260 30 C 6.866681 2.344419 3.607334 4.794238 4.632929 31 C 5.546921 1.353764 4.062536 3.678430 3.622235 32 H 8.060467 6.868061 6.608909 4.737079 3.123005 33 H 6.736596 3.340919 4.872376 4.247039 2.134493 34 H 4.172159 4.769328 5.748816 0.974185 3.198318 35 H 2.833386 2.248353 6.201322 3.358069 4.124224 36 H 2.453231 7.153043 10.636128 6.081897 6.862650 37 H 4.418209 8.633288 11.409617 6.617701 7.298961 38 H 6.771837 10.729849 12.762316 8.032235 8.812269 39 H 7.120625 9.730677 9.903451 5.851704 7.481960 40 H 4.918031 7.347166 8.085987 3.675523 5.629700 41 H 6.583256 4.511924 2.586328 2.261894 3.715155 42 H 8.832771 4.506222 2.588272 5.988722 6.018585 43 H 7.288761 2.556385 4.508353 5.760336 5.363472 44 H 4.097119 2.295553 6.134615 3.359190 2.079397 45 H 3.530531 3.835711 6.740342 2.707857 2.047267 46 H 4.207395 4.673339 5.547142 2.579954 5.133469 47 H 3.480952 4.402050 6.595014 3.917284 5.940507 48 H 4.618734 3.530180 4.882206 3.304295 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473423 6.435962 0.000000 9 N 9.216397 11.328361 7.629034 0.000000 10 C 1.319505 1.359532 5.760545 10.020665 0.000000 11 C 2.201843 1.320244 5.657549 11.368074 2.088464 12 C 2.434378 3.602291 3.347275 10.005232 3.473905 13 C 3.282045 4.362158 2.970695 10.018702 4.255712 14 C 4.613882 5.856262 2.477868 10.049939 5.710588 15 C 5.707378 6.851362 3.165289 10.352134 6.720546 16 C 4.743017 6.424460 1.301486 8.885932 6.002174 17 C 6.090700 8.070412 2.308050 7.753286 7.407931 18 C 5.294603 7.395850 1.381209 6.860332 6.601802 19 C 8.289429 10.453514 6.488480 1.157837 9.175792 20 C 5.682147 7.908244 2.466498 5.386132 6.914782 21 C 6.598068 8.843902 3.731615 4.830843 7.795113 22 C 7.319669 9.573965 4.876958 3.508104 8.414758 23 C 7.231909 9.452609 5.082731 2.596118 8.233736 24 C 6.405704 8.581817 4.250847 3.508976 7.402412 25 C 5.575027 7.767135 2.869438 4.832544 6.698356 26 C 3.972936 4.258240 4.435560 11.375899 4.570068 27 C 4.316511 4.308019 5.219142 11.591237 4.643498 28 C 5.381811 4.839926 6.567649 12.920568 5.459663 29 C 6.074516 5.303192 7.225238 13.982815 6.140637 30 C 5.835842 5.258892 6.684632 13.812721 6.084572 31 C 4.852360 4.754641 5.348541 12.571412 5.347474 32 H 2.099454 2.151859 6.391948 9.753981 1.080675 33 H 3.230116 2.150396 6.131984 12.297790 3.149647 34 H 3.202225 4.960391 1.985892 8.184144 4.322190 35 H 5.108401 6.104104 3.321249 10.944201 6.143617 36 H 6.966873 8.969687 3.350733 7.705715 8.273187 37 H 6.967443 9.163752 4.068529 5.637038 8.189712 38 H 8.153290 10.391120 5.836388 3.486782 9.220648 39 H 6.658675 8.728002 4.893579 3.488469 7.533879 40 H 5.153487 7.237510 2.520647 5.648571 6.247098 41 H 4.114008 4.384574 4.988238 10.816158 4.448953 42 H 7.011314 6.010290 8.300430 14.993485 6.949073 43 H 6.632545 5.939056 7.431594 14.704125 6.858796 44 H 3.263232 3.972656 4.035482 10.906193 4.128664 45 H 2.518332 4.195766 2.731531 9.136608 3.753641 46 H 5.580339 6.866376 2.969377 9.614866 6.580058 47 H 6.621920 7.852565 3.465360 10.532045 7.697611 48 H 6.029984 6.830431 4.170221 11.310434 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483365 17 C 7.215643 4.762444 4.811310 3.914166 4.678142 18 C 6.677826 4.354932 4.269542 3.670000 4.344971 19 C 10.407872 8.932811 8.938989 8.923506 9.256202 20 C 7.403222 5.333023 5.288323 4.936963 5.476378 21 C 8.391763 6.365257 6.524830 6.143532 6.766203 22 C 9.277795 7.445273 7.594954 7.343106 7.880554 23 C 9.278753 7.635898 7.630114 7.537703 7.919534 24 C 8.396158 6.804034 6.609788 6.600684 6.860333 25 C 7.412538 5.606922 5.352690 5.237720 5.549616 26 C 3.204914 2.506326 1.524001 2.531156 3.007154 27 C 3.587847 3.567803 2.536758 3.624013 3.676451 28 C 4.217583 4.697859 3.806900 4.769331 4.685512 29 C 4.521859 5.053483 4.347885 5.121483 5.139295 30 C 4.218850 4.367510 3.843107 4.414574 4.681709 31 C 3.563528 3.090529 2.553902 3.112149 3.644760 32 H 3.131930 4.459647 5.181408 6.616779 7.566026 33 H 1.081521 2.857831 3.534896 4.811594 5.839041 34 H 4.335956 2.641025 1.931134 2.514723 3.078177 35 H 4.880566 2.763629 2.165413 1.093049 2.160093 36 H 8.138738 5.719281 5.869330 4.950118 5.679197 37 H 8.627286 6.511669 6.807059 6.303962 7.043401 38 H 10.116573 8.304757 8.554917 8.274618 8.861844 39 H 8.650869 7.269036 6.959438 7.081227 7.203130 40 H 6.859314 5.126763 4.640948 4.613298 4.772145 41 H 3.896888 3.818954 2.739078 3.875388 3.820023 42 H 5.345475 6.098429 5.430804 6.173394 6.108628 43 H 4.874329 5.044107 4.688131 5.085063 5.398925 44 H 2.738726 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997292 4.197188 2.769113 2.164536 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787803 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236532 5.759900 10.323071 6.779286 27 C 4.887446 7.253960 6.587901 10.602162 7.421273 28 C 6.137513 8.538923 7.937886 11.949954 8.802698 29 C 6.574840 8.974087 8.561760 12.972710 9.575968 30 C 5.854060 8.178067 7.946995 12.753231 9.093314 31 C 4.505956 6.812644 6.585397 11.492646 7.752479 32 H 6.796839 8.031598 7.134224 9.002411 7.239981 33 H 5.689145 7.595952 7.198526 11.306321 8.075354 34 H 2.495765 4.251785 3.235778 7.130277 3.835119 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817969 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026678 2.685354 4.598118 2.150419 41 H 4.926014 7.182858 6.340643 9.870757 6.988761 42 H 7.640073 10.040858 9.639958 13.998113 10.649515 43 H 6.487423 8.717772 8.630202 13.626600 9.850526 44 H 3.344543 5.071132 4.942032 9.817046 6.063126 45 H 2.570086 3.922075 3.504008 8.052607 4.427761 46 H 2.756712 4.791868 4.175186 8.555637 5.069989 47 H 2.695438 4.495009 4.396463 9.427638 5.581926 48 H 3.437629 5.711868 5.399781 10.230794 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088215 9.051438 7.958906 6.743580 27 C 8.741860 9.660659 9.427678 8.221715 7.128739 28 C 10.123734 11.046648 10.796262 9.572101 8.499427 29 C 10.855950 11.877911 11.756396 10.590671 9.437927 30 C 10.305152 11.424353 11.464035 10.394460 9.156284 31 C 8.941876 10.082105 10.177189 9.156389 7.889054 32 H 8.037865 8.492144 8.202404 7.416457 6.900930 33 H 9.087123 10.060654 10.124574 9.229550 8.163891 34 H 5.159280 6.045113 5.876339 4.760271 3.578625 35 H 6.797744 8.069430 8.394877 7.546077 6.169952 36 H 2.925081 4.245387 5.260858 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330692 9.134854 8.768148 7.507086 6.515314 42 H 11.935337 12.947752 12.800229 11.615193 10.482597 43 H 11.012034 12.183273 12.308777 11.288456 10.018302 44 H 7.008968 8.169720 8.489833 7.733243 6.498566 45 H 5.362464 6.454202 6.740743 6.028580 4.845902 46 H 6.426897 7.412568 7.281956 6.126556 4.895078 47 H 6.781605 7.935102 8.076611 7.110923 5.798671 48 H 7.826551 8.927474 8.917202 7.806494 6.524544 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469485 6.254175 7.026247 7.080644 33 H 3.040258 3.527255 3.895282 3.877551 3.430221 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064976 36 H 7.287526 8.327887 9.606346 10.008031 9.165496 37 H 8.326423 9.167701 10.531447 11.147434 10.472952 38 H 10.061836 10.679249 12.065391 12.865171 12.364992 39 H 8.196436 8.277200 9.579716 10.692821 10.636779 40 H 5.934635 6.204066 7.555329 8.545897 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471222 5.688211 6.113001 5.416575 46 H 3.348275 3.695842 4.802797 5.519164 5.292186 47 H 4.008166 4.731924 5.658274 5.991891 5.437158 48 H 2.668164 3.178418 3.940008 4.283143 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950612 4.913426 0.000000 35 H 2.795592 7.125433 4.725419 3.519428 0.000000 36 H 7.804267 8.852304 8.521401 5.292208 5.201298 37 H 9.091315 8.502468 9.252828 5.688018 6.804481 38 H 11.009248 9.259745 10.901137 7.068916 8.938571 39 H 9.471135 7.452683 9.514681 5.040313 8.089230 40 H 7.146269 6.508815 7.576466 2.788278 5.628600 41 H 3.371775 5.127276 4.112859 3.184807 4.515876 42 H 3.388295 7.785677 4.639514 6.936893 6.027646 43 H 2.134419 7.874709 3.947426 6.557148 4.532979 44 H 2.797409 5.164552 2.698688 3.628767 2.582695 45 H 4.098317 4.601373 3.800509 2.523081 3.094028 46 H 4.289819 7.314887 6.172593 2.630112 3.062831 47 H 4.443119 8.542948 6.760331 3.901387 2.515376 48 H 3.113499 7.776570 5.645932 3.730010 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869278 10.176449 7.457807 5.543100 42 H 11.070239 12.230531 13.939310 11.678445 9.571275 43 H 9.653207 11.094011 13.090609 11.585124 9.263793 44 H 5.957513 7.007662 8.972111 8.262021 6.071081 45 H 4.828187 5.471323 7.275498 6.600928 4.537694 46 H 5.804939 6.862505 8.439998 6.354703 4.010024 47 H 5.388613 6.970182 8.868773 7.527602 5.132652 48 H 6.710723 8.106134 9.919338 8.072241 5.681530 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552244 7.168347 6.065372 1.778310 0.000000 46 H 3.524324 6.482470 6.128965 4.755613 4.375894 47 H 4.897004 6.912707 6.021864 4.917777 4.847731 48 H 3.518097 5.185991 4.624886 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118090401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000010 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2095 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2392 71. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000068 -0.000003209 -0.000001410 2 9 -0.000001133 -0.000001323 -0.000000274 3 9 0.000001175 0.000003280 0.000001115 4 8 0.000000473 0.000000975 0.000000326 5 7 -0.000002513 0.000000786 0.000000866 6 7 -0.000002278 0.000001718 0.000001801 7 7 -0.000003437 0.000002554 0.000002365 8 7 0.000000784 -0.000001008 -0.000000642 9 7 0.000001260 0.000001159 0.000000150 10 6 -0.000002489 0.000002249 0.000001402 11 6 -0.000002456 0.000001296 0.000001266 12 6 -0.000001447 -0.000000218 0.000000298 13 6 -0.000000016 -0.000000165 0.000000181 14 6 0.000000666 -0.000001101 -0.000000701 15 6 0.000001973 -0.000000957 -0.000001048 16 6 0.000000284 -0.000001699 -0.000000875 17 6 0.000000129 -0.000002934 -0.000001327 18 6 0.000000386 -0.000001656 -0.000000906 19 6 0.000001076 0.000000755 -0.000000038 20 6 0.000000546 -0.000001042 -0.000000704 21 6 0.000000135 -0.000001676 -0.000000662 22 6 0.000000254 -0.000001039 -0.000000532 23 6 0.000000884 0.000000116 -0.000000189 24 6 0.000001334 0.000000735 -0.000000289 25 6 0.000001408 0.000000023 -0.000000325 26 6 0.000000095 0.000000482 0.000000192 27 6 0.000000601 0.000001663 0.000000620 28 6 0.000000756 0.000002152 0.000000527 29 6 0.000000169 0.000001408 0.000000626 30 6 -0.000000363 0.000000209 0.000000186 31 6 -0.000000350 -0.000000244 -0.000000161 32 1 -0.000003092 0.000003163 0.000002383 33 1 -0.000002741 0.000000945 0.000001307 34 1 0.000000560 0.000000640 0.000000016 35 1 0.000000169 -0.000001917 -0.000000849 36 1 -0.000000059 -0.000003689 -0.000001570 37 1 -0.000000422 -0.000002539 -0.000000991 38 1 -0.000000106 -0.000001518 -0.000000661 39 1 0.000001934 0.000001591 0.000000116 40 1 0.000001619 0.000000547 -0.000000243 41 1 0.000001002 0.000002274 0.000000721 42 1 0.000000283 0.000001765 0.000000710 43 1 -0.000000788 -0.000000403 0.000000080 44 1 -0.000001980 -0.000001002 0.000000251 45 1 -0.000001665 -0.000000661 0.000000217 46 1 0.000002535 -0.000000157 -0.000000832 47 1 0.000002576 -0.000001721 -0.000001541 48 1 0.000002202 -0.000000605 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000069 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= 4.55D-12 DEPred=-1.51D-11 R=-3.02D-01 Trust test=-3.02D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.01154017D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22660 -0.00000 0.00000 0.00001 0.00001 1.22661 D6 -0.89399 0.00000 0.00000 0.00001 0.00001 -0.89398 D7 -2.99175 0.00000 0.00000 0.00001 0.00001 -2.99174 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00001 -0.00001 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07847 D13 0.07125 0.00000 0.00000 0.00001 0.00001 0.07126 D14 -1.57554 0.00000 0.00000 0.00001 0.00001 -1.57553 D15 2.56947 -0.00000 0.00000 0.00001 0.00001 2.56948 D16 0.51649 0.00000 0.00000 0.00001 0.00001 0.51650 D17 1.48811 0.00000 0.00000 0.00000 0.00000 1.48811 D18 -0.65006 -0.00000 0.00000 -0.00000 -0.00000 -0.65006 D19 -2.70304 0.00000 0.00000 0.00000 0.00000 -2.70304 D20 -0.00324 0.00000 0.00000 0.00001 0.00001 -0.00323 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00128 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00001 0.00001 0.00542 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00658 D27 -3.12776 -0.00000 0.00000 -0.00001 -0.00001 -3.12777 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14096 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.190612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963114 7.944620 6.662046 2 9 0 -2.015811 10.801271 2.890763 3 9 0 2.345752 9.537576 -0.061186 4 8 0 1.107314 8.410642 4.436705 5 7 0 1.135634 11.166854 5.059074 6 7 0 2.179993 10.896503 5.867478 7 7 0 2.709441 12.546117 4.417484 8 7 0 -0.482218 7.355787 6.490056 9 7 0 3.711446 4.228817 12.043197 10 6 0 3.096577 11.747765 5.447575 11 6 0 1.470228 12.146301 4.199440 12 6 0 -0.086484 10.391525 5.136534 13 6 0 -0.045267 9.172137 4.180295 14 6 0 -1.329629 8.305966 4.364292 15 6 0 -1.301507 7.077258 3.445365 16 6 0 -1.462136 7.859051 5.796982 17 6 0 -2.194846 7.254619 8.034002 18 6 0 -0.875710 7.013215 7.768941 19 6 0 2.937646 4.701816 11.323410 20 6 0 0.107758 6.425899 8.697055 21 6 0 -0.142592 6.375384 10.074520 22 6 0 0.779806 5.808008 10.939367 23 6 0 1.975769 5.288789 10.429594 24 6 0 2.242248 5.341727 9.057264 25 6 0 1.310305 5.908182 8.200317 26 6 0 0.058550 9.665425 2.742077 27 6 0 1.172727 9.356791 1.962743 28 6 0 1.261839 9.847918 0.669271 29 6 0 0.281024 10.645950 0.102854 30 6 0 -0.835391 10.960042 0.871431 31 6 0 -0.924255 10.467942 2.162700 32 1 0 4.075226 11.799017 5.903073 33 1 0 0.787061 12.529990 3.453951 34 1 0 0.981007 7.981527 5.302119 35 1 0 -2.195640 8.925345 4.117005 36 1 0 -2.751469 7.049425 8.936289 37 1 0 -1.056436 6.797200 10.478931 38 1 0 0.584974 5.771991 12.005132 39 1 0 3.171325 4.938381 8.670633 40 1 0 1.505925 5.946882 7.135013 41 1 0 1.964470 8.741315 2.369800 42 1 0 0.393647 11.009094 -0.911520 43 1 0 -1.635855 11.580331 0.485810 44 1 0 -0.933761 11.037847 4.901429 45 1 0 -0.172737 10.050791 6.169872 46 1 0 -0.412616 6.478405 3.654136 47 1 0 -2.188510 6.461715 3.609467 48 1 0 -1.281067 7.383853 2.397174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824978 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662371 4.225985 4.799451 0.000000 5 N 5.454544 3.842763 5.507812 2.825748 0.000000 6 N 5.983018 5.145354 6.084670 3.062230 1.348069 7 N 7.641316 5.263399 5.407594 4.435012 2.188806 8 N 2.555611 5.213269 7.461661 2.802781 4.380570 9 N 9.344181 12.639844 13.287743 9.062444 10.175910 10 C 7.256632 5.793932 5.982902 4.014401 2.081751 11 C 6.585824 3.959067 5.071974 3.760738 1.345452 12 C 4.073025 2.988926 5.801835 2.416362 1.449382 13 C 4.022402 2.863566 4.882691 1.405013 2.479048 14 C 2.842274 2.978032 5.883039 2.440264 3.839912 15 C 3.722941 3.832243 5.625973 2.926275 5.026780 16 C 1.734530 4.172447 7.185790 2.959168 4.270185 17 C 1.717148 6.250095 9.558294 5.018087 5.936992 18 C 2.539682 6.280590 8.835219 4.121769 5.351785 19 C 8.189204 11.526041 12.383212 8.033195 9.180734 20 C 3.984724 7.574064 9.560227 4.805092 6.063670 21 C 4.697108 8.643135 10.905221 6.122867 7.053137 22 C 6.072069 9.875635 11.720666 7.011817 7.963773 23 C 6.755769 10.156482 11.324554 6.812848 8.006245 24 C 6.293481 9.271645 10.038027 5.661791 7.151379 25 C 4.977495 7.949637 9.082790 4.524189 6.127932 26 C 5.240018 2.369647 3.620210 2.355026 2.963592 27 C 6.417387 3.621397 2.346265 2.649522 3.586778 28 C 7.575363 4.072701 1.343409 4.035244 4.585400 29 C 7.800296 3.615523 2.349150 4.945869 5.056265 30 C 6.866673 2.344419 3.607334 4.794238 4.632933 31 C 5.546911 1.353765 4.062535 3.678431 3.622238 32 H 8.060437 6.868059 6.608901 4.737069 3.123005 33 H 6.736565 3.340920 4.872396 4.247045 2.134494 34 H 4.172152 4.769330 5.748814 0.974185 3.198326 35 H 2.833386 2.248356 6.201318 3.358069 4.124227 36 H 2.453232 7.153036 10.636123 6.081889 6.862623 37 H 4.418212 8.633265 11.409584 6.617666 7.298897 38 H 6.771839 10.729839 12.762288 8.032210 8.812235 39 H 7.120620 9.730712 9.903475 5.851743 7.482063 40 H 4.918024 7.347201 8.086017 3.675578 5.629809 41 H 6.583251 4.511924 2.586329 2.261893 3.715159 42 H 8.832766 4.506222 2.588271 5.988721 6.018591 43 H 7.288752 2.556384 4.508353 5.760336 5.363474 44 H 4.097084 2.295556 6.134620 3.359190 2.079397 45 H 3.530495 3.835713 6.740345 2.707856 2.047267 46 H 4.207416 4.673343 5.547138 2.579950 5.133467 47 H 3.480985 4.402057 6.595009 3.917281 5.940507 48 H 4.618753 3.530188 4.882200 3.304292 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473437 6.435975 0.000000 9 N 9.216447 11.328415 7.629032 0.000000 10 C 1.319505 1.359532 5.760557 10.020722 0.000000 11 C 2.201843 1.320244 5.657561 11.368119 2.088464 12 C 2.434378 3.602290 3.347287 10.005260 3.473904 13 C 3.282043 4.362157 2.970699 10.018709 4.255707 14 C 4.613880 5.856261 2.477866 10.049934 5.710585 15 C 5.707373 6.851361 3.165274 10.352103 6.720538 16 C 4.743014 6.424457 1.301486 8.885930 6.002170 17 C 6.090678 8.070389 2.308051 7.753284 7.407910 18 C 5.294602 7.395848 1.381209 6.860331 6.601801 19 C 8.289474 10.453561 6.488478 1.157837 9.175843 20 C 5.682162 7.908258 2.466497 5.386130 6.914797 21 C 6.598039 8.843873 3.731611 4.830843 7.795082 22 C 7.319655 9.573951 4.876955 3.508105 8.414744 23 C 7.231947 9.452647 5.082730 2.596118 8.233777 24 C 6.405790 8.581902 4.250848 3.508975 7.402503 25 C 5.575109 7.767212 2.869441 4.832543 6.698439 26 C 3.972934 4.258239 4.435562 11.375904 4.570062 27 C 4.316510 4.308021 5.219140 11.591237 4.643492 28 C 5.381811 4.839931 6.567647 12.920567 5.459658 29 C 6.074516 5.303195 7.225238 13.982817 6.140633 30 C 5.835843 5.258894 6.684634 13.812729 6.084569 31 C 4.852360 4.754641 5.348544 12.571421 5.347470 32 H 2.099454 2.151859 6.391959 9.754045 1.080675 33 H 3.230116 2.150396 6.131997 12.297831 3.149647 34 H 3.202231 4.960398 1.985893 8.184147 4.322192 35 H 5.108403 6.104105 3.321250 10.944202 6.143617 36 H 6.966845 8.969658 3.350734 7.705711 8.273160 37 H 6.967370 9.163679 4.068522 5.637039 8.189637 38 H 8.153251 10.391079 5.836383 3.486783 9.220606 39 H 6.658801 8.728130 4.893582 3.488466 7.534016 40 H 5.153616 7.237632 2.520653 5.648570 6.247228 41 H 4.114005 4.384576 4.988235 10.816154 4.448945 42 H 7.011314 6.010294 8.300429 14.993487 6.949069 43 H 6.632546 5.939057 7.431596 14.704134 6.858794 44 H 3.263233 3.972657 4.035492 10.906222 4.128666 45 H 2.518334 4.195767 2.731546 9.136641 3.753645 46 H 5.580331 6.866372 2.969357 9.614826 6.580047 47 H 6.621916 7.852564 3.465341 10.532004 7.697604 48 H 6.029980 6.830430 4.170208 11.310402 6.892927 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550839 1.534582 0.000000 16 C 5.434281 2.956693 2.519006 1.506616 2.483366 17 C 7.215621 4.762425 4.811302 3.914167 4.678151 18 C 6.677825 4.354931 4.269539 3.669998 4.344964 19 C 10.407912 8.932837 8.938995 8.923501 9.256173 20 C 7.403234 5.333032 5.288324 4.936960 5.476363 21 C 8.391736 6.365237 6.524813 6.143526 6.766196 22 C 9.277783 7.445264 7.594943 7.343100 7.880541 23 C 9.278785 7.635920 7.630119 7.537699 7.919509 24 C 8.396231 6.804085 6.609810 6.600682 6.860297 25 C 7.412606 5.606973 5.352715 5.237720 5.549583 26 C 3.204916 2.506328 1.524002 2.531156 3.007155 27 C 3.587853 3.567805 2.536758 3.624011 3.676449 28 C 4.217592 4.697863 3.806901 4.769329 4.685510 29 C 4.521866 5.053486 4.347886 5.121482 5.139294 30 C 4.218855 4.367513 3.843108 4.414574 4.681710 31 C 3.563530 3.090532 2.553903 3.112150 3.644762 32 H 3.131930 4.459646 5.181402 6.616775 7.566016 33 H 1.081521 2.857832 3.534901 4.811598 5.839048 34 H 4.335964 2.641031 1.931135 2.514720 3.078167 35 H 4.880568 2.763632 2.165414 1.093049 2.160093 36 H 8.138711 5.719259 5.869321 4.950120 5.679209 37 H 8.627220 6.511619 6.807026 6.303953 7.043404 38 H 10.116537 8.304733 8.554898 8.274610 8.861836 39 H 8.650978 7.269109 6.959475 7.081228 7.203086 40 H 6.859421 5.126844 4.640994 4.613300 4.772099 41 H 3.896894 3.818955 2.739077 3.875386 3.820018 42 H 5.345482 6.098432 5.430804 6.173392 6.108628 43 H 4.874333 5.044109 4.688132 5.085062 5.398928 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997291 4.197185 2.769112 2.164535 1.091942 47 H 6.785938 4.711035 3.502245 2.169954 1.092060 48 H 5.787806 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721347 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539749 4.939031 3.765011 2.455297 2.420997 25 C 4.155519 3.758542 2.487136 3.722535 1.400321 26 C 3.861077 6.236526 5.759898 10.323076 6.779286 27 C 4.887445 7.253955 6.587896 10.602161 7.421271 28 C 6.137511 8.538918 7.937882 11.949953 8.802695 29 C 6.574838 8.974083 8.561757 12.972712 9.575967 30 C 5.854058 8.178062 7.946994 12.753237 9.093315 31 C 4.505955 6.812638 6.585396 11.492654 7.752481 32 H 6.796835 8.031576 7.134223 9.002467 7.239996 33 H 5.689143 7.595932 7.198525 11.306357 8.075366 34 H 2.495763 4.251778 3.235774 7.130279 3.835118 35 H 2.120692 4.258426 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601185 2.936188 37 H 4.817963 2.735487 2.724586 4.588733 2.160623 38 H 6.862041 5.069069 4.649683 2.673029 3.405686 39 H 6.185236 5.879290 4.636429 2.673536 3.405709 40 H 3.775725 4.026669 2.685352 4.598117 2.150419 41 H 4.926012 7.182852 6.340637 9.870753 6.988755 42 H 7.640072 10.040854 9.639954 13.998114 10.649513 43 H 6.487422 8.717766 8.630200 13.626608 9.850528 44 H 3.344538 5.071110 4.942030 9.817073 6.063135 45 H 2.570082 3.922051 3.504006 8.052638 4.427773 46 H 2.756712 4.791876 4.175176 8.555600 5.069969 47 H 2.695438 4.495024 4.396455 9.427600 5.581907 48 H 3.437629 5.711876 5.399775 10.230765 6.521888 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039251 9.088203 9.051441 7.958925 6.743601 27 C 8.741841 9.660643 9.427676 8.221730 7.128756 28 C 10.123716 11.046632 10.796261 9.572115 8.499442 29 C 10.855934 11.877898 11.756398 10.590686 9.437943 30 C 10.305139 11.424344 11.464040 10.394478 9.156302 31 C 8.941864 10.082097 10.177195 9.156409 7.889074 32 H 8.037832 8.492128 8.202449 7.416557 6.901018 33 H 9.087099 10.060643 10.124604 9.229616 8.163952 34 H 5.159261 6.045099 5.876341 4.760292 3.578651 35 H 6.797742 8.069429 8.394878 7.546080 6.169956 36 H 2.925088 4.245390 5.260854 5.279023 4.282768 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330670 9.134834 8.768144 7.507099 6.515329 42 H 11.935321 12.947739 12.800229 11.615207 10.482611 43 H 11.012023 12.183266 12.308784 11.288475 10.018320 44 H 7.008949 8.169713 8.489855 7.733290 6.498611 45 H 5.362443 6.454194 6.740769 6.028637 4.845960 46 H 6.426885 7.412549 7.281923 6.126511 4.895036 47 H 6.781603 7.935090 8.076578 7.110871 5.798621 48 H 7.826543 8.927460 8.917177 7.806461 6.524514 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254167 7.026241 7.080640 33 H 3.040267 3.527270 3.895300 3.877567 3.430233 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287519 8.327881 9.606341 10.008026 9.165490 37 H 8.326393 9.167668 10.531415 11.147405 10.472925 38 H 10.061816 10.679224 12.065366 12.865149 12.364975 39 H 8.196468 8.277230 9.579744 10.692849 10.636810 40 H 5.934673 6.204102 7.555361 8.545928 8.357391 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987370 4.914036 4.965441 4.031949 45 H 3.457134 4.471224 5.688213 6.113004 5.416578 46 H 3.348275 3.695839 4.802795 5.519164 5.292188 47 H 4.008167 4.731921 5.658271 5.991890 5.437160 48 H 2.668165 3.178415 3.940005 4.283142 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974554 4.164678 0.000000 34 H 4.434889 4.950613 4.913437 0.000000 35 H 2.795592 7.125432 4.725422 3.519428 0.000000 36 H 7.804261 8.852276 8.521375 5.292200 5.201300 37 H 9.091288 8.502388 9.252768 5.687986 6.804476 38 H 11.009232 9.259699 10.901105 7.068894 8.938568 39 H 9.471168 7.452835 9.514779 5.040349 8.089235 40 H 7.146304 6.508953 7.576562 2.788336 5.628605 41 H 3.371774 5.127265 4.112874 3.184804 4.515873 42 H 3.388295 7.785672 4.639530 6.936892 6.027643 43 H 2.134418 7.874706 3.947434 6.557148 4.532977 44 H 2.797413 5.164554 2.698688 3.628771 2.582697 45 H 4.098319 4.601376 3.800509 2.523088 3.094031 46 H 4.289821 7.314872 6.172599 2.630096 3.062831 47 H 4.443122 8.542939 6.760338 3.901376 2.515376 48 H 3.113503 7.776559 5.645942 3.730000 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305753 0.000000 38 H 4.709723 2.464664 0.000000 39 H 6.293375 4.959749 4.301511 0.000000 40 H 4.752431 4.297734 4.959515 2.479670 0.000000 41 H 8.259623 8.869243 10.176420 7.457836 5.543138 42 H 11.070234 12.230501 13.939288 11.678472 9.571303 43 H 9.653202 11.093986 13.090594 11.585154 9.263823 44 H 5.957488 7.007614 8.972089 8.262089 6.071152 45 H 4.828159 5.471267 7.275473 6.601007 4.537782 46 H 5.804950 6.862504 8.439984 6.354648 4.009965 47 H 5.388633 6.970199 8.868772 7.527535 5.132580 48 H 6.710735 8.106135 9.919328 8.072201 5.681490 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962652 4.503878 0.000000 45 H 4.552244 7.168351 6.065374 1.778309 0.000000 46 H 3.524319 6.482470 6.128968 4.755611 4.375889 47 H 4.896999 6.912707 6.021867 4.917778 4.847729 48 H 3.518091 5.185990 4.624890 4.443376 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115657325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000001 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2913 2777. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3023 2457. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000014 -0.000003288 -0.000001466 2 9 -0.000000861 -0.000001464 -0.000000320 3 9 0.000001339 0.000003260 0.000000984 4 8 0.000000574 0.000001027 0.000000097 5 7 -0.000001785 0.000000875 0.000001123 6 7 -0.000002121 0.000001149 0.000000836 7 7 -0.000002814 0.000001953 0.000001549 8 7 0.000000403 -0.000000954 -0.000000618 9 7 0.000001167 0.000001269 0.000000105 10 6 -0.000003336 0.000002926 0.000002653 11 6 -0.000002909 0.000001565 0.000001644 12 6 -0.000001794 -0.000000382 0.000000392 13 6 -0.000000097 0.000000172 -0.000000242 14 6 0.000000500 -0.000001290 -0.000000690 15 6 0.000002145 -0.000000832 -0.000001018 16 6 0.000000705 -0.000001649 -0.000000936 17 6 0.000000175 -0.000002921 -0.000001395 18 6 0.000000461 -0.000001791 -0.000000662 19 6 0.000001293 0.000000583 0.000000136 20 6 0.000000711 -0.000001116 -0.000000673 21 6 0.000000103 -0.000001694 -0.000000916 22 6 0.000000250 -0.000001096 -0.000000598 23 6 0.000000903 0.000000137 -0.000000412 24 6 0.000001531 0.000000650 0.000000081 25 6 0.000000978 0.000000298 -0.000000283 26 6 -0.000000060 0.000000492 0.000000277 27 6 0.000000671 0.000001727 0.000000447 28 6 0.000000586 0.000002085 0.000000973 29 6 0.000000284 0.000001370 0.000000457 30 6 -0.000000391 0.000000212 0.000000229 31 6 -0.000000570 -0.000000151 0.000000301 32 1 -0.000003051 0.000003199 0.000002280 33 1 -0.000002808 0.000000898 0.000001203 34 1 0.000000521 0.000000522 0.000000302 35 1 0.000000167 -0.000001769 -0.000000880 36 1 -0.000000049 -0.000003605 -0.000001650 37 1 -0.000000408 -0.000002645 -0.000001014 38 1 -0.000000099 -0.000001579 -0.000000617 39 1 0.000001907 0.000001672 0.000000143 40 1 0.000001655 0.000000593 -0.000000247 41 1 0.000001023 0.000002276 0.000000650 42 1 0.000000252 0.000001791 0.000000682 43 1 -0.000000747 -0.000000391 0.000000034 44 1 -0.000002042 -0.000000915 0.000000120 45 1 -0.000001522 -0.000000638 0.000000232 46 1 0.000002478 -0.000000189 -0.000000848 47 1 0.000002495 -0.000001749 -0.000001536 48 1 0.000002171 -0.000000592 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003605 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000084 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= 3.77D-11 DEPred=-3.19D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.35005334D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495711D-03 Quartic linear search produced a step of -0.78853. Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53867 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 -0.00000 0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 0.00000 1.91829 A20 1.90445 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 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.102271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944583 6.662035 2 9 0 -2.015805 10.801283 2.890775 3 9 0 2.345741 9.537573 -0.061193 4 8 0 1.107304 8.410621 4.436693 5 7 0 1.135655 11.166831 5.059072 6 7 0 2.180012 10.896472 5.867476 7 7 0 2.709471 12.546086 4.417486 8 7 0 -0.482222 7.355794 6.490058 9 7 0 3.711463 4.228872 12.043212 10 6 0 3.096600 11.747732 5.447577 11 6 0 1.470255 12.146279 4.199441 12 6 0 -0.086470 10.391513 5.136535 13 6 0 -0.045270 9.172129 4.180292 14 6 0 -1.329640 8.305971 4.364292 15 6 0 -1.301541 7.077269 3.445356 16 6 0 -1.462143 7.859047 5.796980 17 6 0 -2.194859 7.254587 8.033991 18 6 0 -0.875717 7.013206 7.768938 19 6 0 2.937660 4.701859 11.323421 20 6 0 0.107756 6.425903 8.697055 21 6 0 -0.142616 6.375348 10.074514 22 6 0 0.779787 5.807985 10.939364 23 6 0 1.975778 5.288819 10.429601 24 6 0 2.242278 5.341797 9.057277 25 6 0 1.310329 5.908239 8.200327 26 6 0 0.058546 9.665422 2.742076 27 6 0 1.172719 9.356784 1.962737 28 6 0 1.261832 9.847918 0.669269 29 6 0 0.281020 10.645960 0.102858 30 6 0 -0.835390 10.960056 0.871440 31 6 0 -0.924254 10.467950 2.162706 32 1 0 4.075249 11.798977 5.903075 33 1 0 0.787091 12.529972 3.453951 34 1 0 0.981001 7.981514 5.302113 35 1 0 -2.195645 8.925363 4.117017 36 1 0 -2.751485 7.049381 8.936274 37 1 0 -1.056481 6.797121 10.478920 38 1 0 0.584939 5.771937 12.005125 39 1 0 3.171375 4.938491 8.670653 40 1 0 1.505967 5.946968 7.135027 41 1 0 1.964459 8.741301 2.369789 42 1 0 0.393644 11.009108 -0.911515 43 1 0 -1.635850 11.580353 0.485824 44 1 0 -0.933742 11.037845 4.901435 45 1 0 -0.172722 10.050778 6.169872 46 1 0 -0.412656 6.478404 3.654116 47 1 0 -2.188550 6.461737 3.609460 48 1 0 -1.281105 7.383872 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824993 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662378 4.225984 4.799450 0.000000 5 N 5.454577 3.842765 5.507804 2.825749 0.000000 6 N 5.983049 5.145356 6.084668 3.062237 1.348069 7 N 7.641349 5.263403 5.407588 4.435017 2.188806 8 N 2.555611 5.213263 7.461663 2.802777 4.380554 9 N 9.344183 12.639829 13.287743 9.062438 10.175867 10 C 7.256664 5.793936 5.982904 4.014411 2.081751 11 C 6.585857 3.959070 5.071964 3.760739 1.345452 12 C 4.073056 2.988926 5.801830 2.416363 1.449382 13 C 4.022415 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978029 5.883042 2.440265 3.839912 15 C 3.722920 3.832233 5.625979 2.926280 5.026781 16 C 1.734530 4.172448 7.185793 2.959168 4.270188 17 C 1.717148 6.250103 9.558298 5.018092 5.937013 18 C 2.539682 6.280589 8.835223 4.121771 5.351784 19 C 8.189205 11.526027 12.383211 8.033189 9.180694 20 C 3.984725 7.574058 9.560229 4.805090 6.063654 21 C 4.697107 8.643139 10.905235 6.122880 7.053152 22 C 6.072069 9.875634 11.720678 7.011827 7.963775 23 C 6.755771 10.156470 11.324554 6.812843 8.006211 24 C 6.293484 9.271624 10.038014 5.661770 7.151313 25 C 4.977498 7.949616 9.082777 4.524165 6.127869 26 C 5.240027 2.369647 3.620210 2.355026 2.963590 27 C 6.417394 3.621397 2.346265 2.649521 3.586773 28 C 7.575370 4.072701 1.343409 4.035244 4.585393 29 C 7.800304 3.615524 2.349150 4.945868 5.056260 30 C 6.866683 2.344419 3.607334 4.794237 4.632930 31 C 5.546923 1.353765 4.062536 3.678430 3.622236 32 H 8.060468 6.868063 6.608906 4.737081 3.123005 33 H 6.736597 3.340922 4.872379 4.247042 2.134493 34 H 4.172160 4.769329 5.748815 0.974185 3.198317 35 H 2.833387 2.248352 6.201324 3.358069 4.124223 36 H 2.453231 7.153045 10.636128 6.081895 6.862648 37 H 4.418210 8.633282 11.409608 6.617692 7.298943 38 H 6.771838 10.729845 12.762306 8.032228 8.812254 39 H 7.120623 9.730681 9.903451 5.851708 7.481971 40 H 4.918029 7.347171 8.085990 3.675530 5.629715 41 H 6.583256 4.511924 2.586328 2.261893 3.715153 42 H 8.832774 4.506222 2.588271 5.988721 6.018585 43 H 7.288764 2.556385 4.508353 5.760335 5.363473 44 H 4.097120 2.295556 6.134615 3.359191 2.079397 45 H 3.530532 3.835713 6.740342 2.707857 2.047267 46 H 4.207395 4.673335 5.547142 2.579955 5.133471 47 H 3.480951 4.402046 6.595018 3.917285 5.940508 48 H 4.618734 3.530174 4.882210 3.304297 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473422 6.435960 0.000000 9 N 9.216396 11.328360 7.629034 0.000000 10 C 1.319505 1.359532 5.760543 10.020664 0.000000 11 C 2.201843 1.320244 5.657547 11.368073 2.088464 12 C 2.434379 3.602291 3.347273 10.005230 3.473905 13 C 3.282046 4.362160 2.970693 10.018700 4.255713 14 C 4.613882 5.856263 2.477868 10.049938 5.710589 15 C 5.707380 6.851365 3.165291 10.352135 6.720548 16 C 4.743017 6.424461 1.301486 8.885932 6.002174 17 C 6.090698 8.070410 2.308050 7.753286 7.407930 18 C 5.294600 7.395847 1.381209 6.860332 6.601799 19 C 8.289427 10.453511 6.488479 1.157837 9.175790 20 C 5.682143 7.908241 2.466498 5.386131 6.914779 21 C 6.598056 8.843889 3.731613 4.830843 7.795100 22 C 7.319657 9.573953 4.876957 3.508105 8.414745 23 C 7.231906 9.452606 5.082731 2.596118 8.233733 24 C 6.405710 8.581824 4.250847 3.508976 7.402419 25 C 5.575034 7.767142 2.869439 4.832544 6.698363 26 C 3.972936 4.258242 4.435559 11.375896 4.570068 27 C 4.316510 4.308020 5.219140 11.591233 4.643497 28 C 5.381810 4.839928 6.567647 12.920563 5.459661 29 C 6.074515 5.303193 7.225237 13.982811 6.140636 30 C 5.835843 5.258894 6.684631 13.812719 6.084572 31 C 4.852361 4.754643 5.348540 12.571410 5.347475 32 H 2.099454 2.151859 6.391946 9.753980 1.080675 33 H 3.230116 2.150396 6.131983 12.297789 3.149647 34 H 3.202225 4.960392 1.985891 8.184141 4.322189 35 H 5.108400 6.104103 3.321248 10.944200 6.143616 36 H 6.966871 8.969684 3.350733 7.705714 8.273186 37 H 6.967423 9.163731 4.068527 5.637038 8.189691 38 H 8.153273 10.391102 5.836387 3.486782 9.220629 39 H 6.658689 8.728017 4.893580 3.488468 7.533895 40 H 5.153504 7.237527 2.520649 5.648570 6.247116 41 H 4.114005 4.384574 4.988236 10.816153 4.448950 42 H 7.011313 6.010291 8.300429 14.993481 6.949071 43 H 6.632546 5.939058 7.431593 14.704123 6.858797 44 H 3.263232 3.972656 4.035479 10.906192 4.128664 45 H 2.518332 4.195766 2.731528 9.136607 3.753642 46 H 5.580342 6.866380 2.969380 9.614868 6.580061 47 H 6.621922 7.852568 3.465362 10.532047 7.697612 48 H 6.029986 6.830434 4.170223 11.310435 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755476 2.547806 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483366 17 C 7.215641 4.762443 4.811309 3.914166 4.678144 18 C 6.677823 4.354930 4.269540 3.670000 4.344973 19 C 10.407870 8.932810 8.938986 8.923505 9.256203 20 C 7.403218 5.333020 5.288320 4.936963 5.476380 21 C 8.391751 6.365248 6.524824 6.143531 6.766206 22 C 9.277784 7.445265 7.594949 7.343105 7.880557 23 C 9.278750 7.635896 7.630111 7.537703 7.919536 24 C 8.396164 6.804037 6.609788 6.600684 6.860333 25 C 7.412544 5.606926 5.352692 5.237721 5.549617 26 C 3.204916 2.506326 1.524001 2.531157 3.007154 27 C 3.587848 3.567802 2.536758 3.624014 3.676453 28 C 4.217584 4.697859 3.806900 4.769332 4.685513 29 C 4.521860 5.053483 4.347885 5.121484 5.139294 30 C 4.218852 4.367511 3.843107 4.414574 4.681706 31 C 3.563530 3.090530 2.553902 3.112149 3.644757 32 H 3.131930 4.459647 5.181408 6.616780 7.566028 33 H 1.081521 2.857831 3.534898 4.811595 5.839043 34 H 4.335957 2.641024 1.931134 2.514725 3.078182 35 H 4.880565 2.763627 2.165413 1.093049 2.160093 36 H 8.138737 5.719280 5.869329 4.950119 5.679199 37 H 8.627267 6.511655 6.807050 6.303960 7.043405 38 H 10.116557 8.304746 8.554910 8.274616 8.861848 39 H 8.650882 7.269044 6.959442 7.081229 7.203130 40 H 6.859329 5.126774 4.640954 4.613299 4.772144 41 H 3.896888 3.818952 2.739077 3.875390 3.820027 42 H 5.345476 6.098429 5.430804 6.173394 6.108628 43 H 4.874331 5.044108 4.688132 5.085062 5.398922 44 H 2.738726 1.091277 2.188682 2.812187 4.235754 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997294 4.197188 2.769113 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239952 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759899 10.323068 6.779284 27 C 4.887446 7.253960 6.587899 10.602157 7.421270 28 C 6.137513 8.538923 7.937884 11.949949 8.802695 29 C 6.574840 8.974088 8.561759 12.972706 9.575966 30 C 5.854060 8.178068 7.946995 12.753229 9.093312 31 C 4.505957 6.812644 6.585396 11.492644 7.752478 32 H 6.796839 8.031596 7.134221 9.002408 7.239976 33 H 5.689145 7.595951 7.198523 11.306319 8.075351 34 H 2.495766 4.251784 3.235776 7.130273 3.835117 35 H 2.120691 4.258425 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026675 2.685353 4.598117 2.150420 41 H 4.926014 7.182857 6.340640 9.870752 6.988757 42 H 7.640074 10.040859 9.639957 13.998109 10.649513 43 H 6.487424 8.717773 8.630201 13.626598 9.850525 44 H 3.344543 5.071130 4.942030 9.817045 6.063123 45 H 2.570086 3.922073 3.504005 8.052606 4.427758 46 H 2.756713 4.791870 4.175188 8.555640 5.069993 47 H 2.695438 4.495011 4.396465 9.427640 5.581929 48 H 3.437629 5.711869 5.399783 10.230796 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088209 9.051435 7.958906 6.743581 27 C 8.741853 9.660653 9.427673 8.221714 7.128739 28 C 10.123728 11.046642 10.796258 9.572100 8.499427 29 C 10.855944 11.877905 11.756393 10.590670 9.437927 30 C 10.305148 11.424348 11.464032 10.394460 9.156285 31 C 8.941871 10.082101 10.177187 9.156390 7.889055 32 H 8.037851 8.492130 8.202401 7.416465 6.900938 33 H 9.087112 10.060645 10.124572 9.229555 8.163896 34 H 5.159274 6.045107 5.876336 4.760271 3.578627 35 H 6.797741 8.069428 8.394876 7.546077 6.169953 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134846 8.768143 7.507084 6.515313 42 H 11.935332 12.947746 12.800225 11.615192 10.482597 43 H 11.012030 12.183269 12.308775 11.288457 10.018303 44 H 7.008959 8.169713 8.489831 7.733246 6.498569 45 H 5.362455 6.454194 6.740741 6.028585 4.845907 46 H 6.426902 7.412573 7.281959 6.126557 4.895079 47 H 6.781611 7.935107 8.076613 7.110922 5.798670 48 H 7.826554 8.927477 8.917204 7.806495 6.524545 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469484 6.254173 7.026246 7.080644 33 H 3.040261 3.527258 3.895285 3.877555 3.430225 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021557 4.969127 5.020736 4.064977 36 H 7.287526 8.327887 9.606347 10.008032 9.165497 37 H 8.326415 9.167692 10.531438 11.147427 10.472945 38 H 10.061829 10.679240 12.065382 12.865163 12.364985 39 H 8.196439 8.277202 9.579717 10.692823 10.636782 40 H 5.934639 6.204070 7.555332 8.545900 8.357363 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914031 4.965437 4.031945 45 H 3.457134 4.471222 5.688210 6.113001 5.416576 46 H 3.348273 3.695842 4.802796 5.519161 5.292182 47 H 4.008166 4.731926 5.658276 5.991891 5.437157 48 H 2.668164 3.178422 3.940010 4.283142 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950611 4.913428 0.000000 35 H 2.795593 7.125432 4.725418 3.519430 0.000000 36 H 7.804268 8.852302 8.521400 5.292207 5.201299 37 H 9.091308 8.502446 9.252811 5.688009 6.804478 38 H 11.009242 9.259725 10.901123 7.068909 8.938568 39 H 9.471138 7.452701 9.514692 5.040316 8.089231 40 H 7.146273 6.508834 7.576479 2.788286 5.628601 41 H 3.371775 5.127274 4.112862 3.184806 4.515878 42 H 3.388295 7.785676 4.639517 6.936893 6.027648 43 H 2.134419 7.874710 3.947429 6.557148 4.532979 44 H 2.797411 5.164552 2.698688 3.628766 2.582691 45 H 4.098318 4.601374 3.800509 2.523081 3.094026 46 H 4.289815 7.314890 6.172595 2.630117 3.062831 47 H 4.443117 8.542950 6.760333 3.901391 2.515376 48 H 3.113495 7.776573 5.645934 3.730015 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259628 8.869268 10.176439 7.457808 5.543104 42 H 11.070240 12.230523 13.939302 11.678447 9.571278 43 H 9.653209 11.094004 13.090603 11.585127 9.263797 44 H 5.957513 7.007649 8.972101 8.262028 6.071090 45 H 4.828186 5.471307 7.275487 6.600937 4.537705 46 H 5.804940 6.862510 8.440003 6.354703 4.010023 47 H 5.388615 6.970189 8.868780 7.527599 5.132647 48 H 6.710724 8.106137 9.919341 8.072242 5.681530 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962647 4.503875 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524326 6.482467 6.128961 4.755612 4.375895 47 H 4.897008 6.912708 6.021861 4.917775 4.847731 48 H 3.518103 5.185990 4.624881 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118073685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000015 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000014 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2388 572. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000077 -0.000003117 -0.000001360 2 9 -0.000000971 -0.000001386 -0.000000329 3 9 0.000001280 0.000003258 0.000001037 4 8 0.000000552 0.000001077 0.000000256 5 7 -0.000002095 0.000000854 0.000001093 6 7 -0.000002298 0.000001600 0.000001334 7 7 -0.000003044 0.000002441 0.000001974 8 7 0.000000606 -0.000001092 -0.000000690 9 7 0.000001259 0.000001182 0.000000156 10 6 -0.000002893 0.000002341 0.000001986 11 6 -0.000002837 0.000001228 0.000001416 12 6 -0.000001448 -0.000000265 0.000000307 13 6 -0.000000164 -0.000000037 0.000000023 14 6 0.000000602 -0.000001155 -0.000000706 15 6 0.000002086 -0.000000881 -0.000001013 16 6 0.000000527 -0.000001682 -0.000000825 17 6 0.000000063 -0.000002989 -0.000001329 18 6 0.000000456 -0.000001615 -0.000000918 19 6 0.000000974 0.000000786 -0.000000131 20 6 0.000000579 -0.000001097 -0.000000621 21 6 0.000000134 -0.000001570 -0.000000743 22 6 0.000000313 -0.000001123 -0.000000578 23 6 0.000001010 0.000000062 -0.000000199 24 6 0.000001435 0.000000692 -0.000000050 25 6 0.000001237 0.000000022 -0.000000356 26 6 0.000000070 0.000000550 0.000000194 27 6 0.000000606 0.000001691 0.000000559 28 6 0.000000662 0.000002112 0.000000735 29 6 0.000000220 0.000001401 0.000000549 30 6 -0.000000411 0.000000199 0.000000236 31 6 -0.000000472 -0.000000221 0.000000060 32 1 -0.000003046 0.000003188 0.000002343 33 1 -0.000002769 0.000000968 0.000001241 34 1 0.000000467 0.000000550 0.000000127 35 1 0.000000156 -0.000001929 -0.000000903 36 1 -0.000000060 -0.000003663 -0.000001603 37 1 -0.000000401 -0.000002575 -0.000001005 38 1 -0.000000118 -0.000001530 -0.000000648 39 1 0.000001898 0.000001635 0.000000122 40 1 0.000001631 0.000000581 -0.000000244 41 1 0.000001006 0.000002278 0.000000681 42 1 0.000000273 0.000001778 0.000000676 43 1 -0.000000774 -0.000000401 0.000000055 44 1 -0.000002022 -0.000000986 0.000000194 45 1 -0.000001627 -0.000000644 0.000000199 46 1 0.000002527 -0.000000180 -0.000000837 47 1 0.000002554 -0.000001732 -0.000001533 48 1 0.000002191 -0.000000604 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001379 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 0.000000042 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= -4.46D-11 DEPred=-3.10D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.36453038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495691D-03 Quartic linear search produced a step of -0.15001. 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 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 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3.13801 D100 0.00411 0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13632 -0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.296980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.944597 6.662041 2 9 0 -2.015808 10.801276 2.890768 3 9 0 2.345747 9.537574 -0.061189 4 8 0 1.107306 8.410628 4.436698 5 7 0 1.135649 11.166838 5.059072 6 7 0 2.180003 10.896483 5.867481 7 7 0 2.709466 12.546091 4.417486 8 7 0 -0.482221 7.355793 6.490058 9 7 0 3.711459 4.228853 12.043205 10 6 0 3.096592 11.747742 5.447583 11 6 0 1.470252 12.146282 4.199437 12 6 0 -0.086475 10.391519 5.136532 13 6 0 -0.045270 9.172132 4.180292 14 6 0 -1.329638 8.305972 4.364293 15 6 0 -1.301535 7.077268 3.445360 16 6 0 -1.462141 7.859050 5.796982 17 6 0 -2.194854 7.254600 8.033996 18 6 0 -0.875714 7.013210 7.768940 19 6 0 2.937657 4.701844 11.323416 20 6 0 0.107758 6.425902 8.697056 21 6 0 -0.142610 6.375352 10.074516 22 6 0 0.779791 5.807984 10.939364 23 6 0 1.975777 5.288809 10.429597 24 6 0 2.242273 5.341782 9.057273 25 6 0 1.310326 5.908229 8.200324 26 6 0 0.058547 9.665422 2.742075 27 6 0 1.172722 9.356786 1.962739 28 6 0 1.261835 9.847917 0.669270 29 6 0 0.281022 10.645954 0.102856 30 6 0 -0.835391 10.960048 0.871435 31 6 0 -0.924255 10.467945 2.162702 32 1 0 4.075239 11.798991 5.903085 33 1 0 0.787091 12.529971 3.453943 34 1 0 0.981001 7.981520 5.302117 35 1 0 -2.195645 8.925361 4.117016 36 1 0 -2.751478 7.049399 8.936281 37 1 0 -1.056472 6.797132 10.478923 38 1 0 0.584946 5.771939 12.005125 39 1 0 3.171366 4.938469 8.670647 40 1 0 1.505960 5.946956 7.135024 41 1 0 1.964464 8.741307 2.369794 42 1 0 0.393646 11.009100 -0.911518 43 1 0 -1.635852 11.580341 0.485816 44 1 0 -0.933747 11.037849 4.901428 45 1 0 -0.172730 10.050786 6.169870 46 1 0 -0.412649 6.478406 3.654121 47 1 0 -2.188543 6.461733 3.609465 48 1 0 -1.281100 7.383868 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454566 3.842768 5.507805 2.825747 0.000000 6 N 5.983035 5.145359 6.084672 3.062237 1.348069 7 N 7.641339 5.263408 5.407587 4.435013 2.188806 8 N 2.555611 5.213265 7.461662 2.802777 4.380558 9 N 9.344182 12.639836 13.287740 9.062440 10.175881 10 C 7.256651 5.793940 5.982908 4.014409 2.081751 11 C 6.585848 3.959075 5.071961 3.760736 1.345452 12 C 4.073047 2.988927 5.801830 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978028 5.883043 2.440264 3.839911 15 C 3.722926 3.832232 5.625980 2.926280 5.026781 16 C 1.734530 4.172448 7.185793 2.959167 4.270186 17 C 1.717148 6.250102 9.558298 5.018089 5.937006 18 C 2.539682 6.280591 8.835221 4.121769 5.351784 19 C 8.189205 11.526033 12.383209 8.033190 9.180707 20 C 3.984725 7.574061 9.560227 4.805089 6.063659 21 C 4.697107 8.643142 10.905232 6.122877 7.053153 22 C 6.072069 9.875639 11.720675 7.011825 7.963779 23 C 6.755771 10.156476 11.324552 6.812844 8.006222 24 C 6.293484 9.271630 10.038014 5.661773 7.151329 25 C 4.977498 7.949621 9.082777 4.524168 6.127883 26 C 5.240025 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649522 3.586773 28 C 7.575369 4.072701 1.343409 4.035244 4.585394 29 C 7.800303 3.615524 2.349150 4.945869 5.056262 30 C 6.866681 2.344419 3.607334 4.794238 4.632933 31 C 5.546920 1.353764 4.062536 3.678430 3.622239 32 H 8.060454 6.868067 6.608912 4.737079 3.123005 33 H 6.736591 3.340927 4.872372 4.247038 2.134494 34 H 4.172155 4.769328 5.748816 0.974185 3.198318 35 H 2.833386 2.248351 6.201325 3.358069 4.124222 36 H 2.453231 7.153043 10.636127 6.081892 6.862640 37 H 4.418211 8.633284 11.409604 6.617687 7.298939 38 H 6.771838 10.729849 12.762302 8.032225 8.812256 39 H 7.120623 9.730688 9.903452 5.851714 7.481991 40 H 4.918028 7.347176 8.085992 3.675537 5.629732 41 H 6.583256 4.511924 2.586328 2.261893 3.715152 42 H 8.832773 4.506222 2.588272 5.988721 6.018588 43 H 7.288761 2.556385 4.508353 5.760335 5.363476 44 H 4.097113 2.295556 6.134613 3.359190 2.079397 45 H 3.530519 3.835712 6.740342 2.707858 2.047267 46 H 4.207401 4.673333 5.547142 2.579955 5.133470 47 H 3.480960 4.402045 6.595019 3.917285 5.940508 48 H 4.618739 3.530172 4.882212 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435963 0.000000 9 N 9.216410 11.328373 7.629034 0.000000 10 C 1.319505 1.359532 5.760545 10.020678 0.000000 11 C 2.201843 1.320244 5.657551 11.368086 2.088464 12 C 2.434378 3.602291 3.347279 10.005243 3.473904 13 C 3.282047 4.362159 2.970695 10.018704 4.255713 14 C 4.613881 5.856262 2.477868 10.049938 5.710588 15 C 5.707380 6.851364 3.165287 10.352127 6.720547 16 C 4.743014 6.424459 1.301486 8.885932 6.002171 17 C 6.090688 8.070402 2.308050 7.753285 7.407919 18 C 5.294597 7.395845 1.381209 6.860332 6.601795 19 C 8.289440 10.453523 6.488479 1.157837 9.175803 20 C 5.682146 7.908243 2.466498 5.386131 6.914780 21 C 6.598053 8.843887 3.731613 4.830843 7.795096 22 C 7.319659 9.573955 4.876957 3.508104 8.414746 23 C 7.231917 9.452615 5.082731 2.596118 8.233743 24 C 6.405728 8.581839 4.250847 3.508976 7.402435 25 C 5.575049 7.767153 2.869439 4.832544 6.698376 26 C 3.972939 4.258242 4.435560 11.375899 4.570071 27 C 4.316514 4.308019 5.219140 11.591233 4.643499 28 C 5.381814 4.839928 6.567647 12.920563 5.459666 29 C 6.074520 5.303197 7.225237 13.982812 6.140642 30 C 5.835848 5.258899 6.684632 13.812722 6.084578 31 C 4.852365 4.754647 5.348541 12.571414 5.347479 32 H 2.099454 2.151859 6.391947 9.753994 1.080675 33 H 3.230116 2.150396 6.131987 12.297801 3.149647 34 H 3.202226 4.960390 1.985890 8.184143 4.322189 35 H 5.108399 6.104104 3.321248 10.944201 6.143616 36 H 6.966857 8.969674 3.350733 7.705713 8.273172 37 H 6.967413 9.163724 4.068527 5.637038 8.189680 38 H 8.153271 10.391101 5.836387 3.486782 9.220626 39 H 6.658714 8.728037 4.893580 3.488468 7.533918 40 H 5.153525 7.237543 2.520649 5.648570 6.247135 41 H 4.114008 4.384570 4.988235 10.816151 4.448950 42 H 7.011318 6.010295 8.300429 14.993482 6.949078 43 H 6.632551 5.939065 7.431594 14.704128 6.858803 44 H 3.263231 3.972656 4.035487 10.906207 4.128664 45 H 2.518331 4.195766 2.731536 9.136623 3.753642 46 H 5.580342 6.866377 2.969375 9.614858 6.580060 47 H 6.621921 7.852567 3.465356 10.532035 7.697612 48 H 6.029988 6.830435 4.170219 11.310427 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483366 17 C 7.215636 4.762439 4.811307 3.914167 4.678146 18 C 6.677823 4.354932 4.269540 3.669999 4.344971 19 C 10.407882 8.932822 8.938990 8.923504 9.256196 20 C 7.403223 5.333026 5.288322 4.936962 5.476376 21 C 8.391752 6.365252 6.524824 6.143531 6.766203 22 C 9.277789 7.445271 7.594950 7.343105 7.880552 23 C 9.278760 7.635907 7.630115 7.537702 7.919529 24 C 8.396178 6.804051 6.609794 6.600684 6.860325 25 C 7.412555 5.606939 5.352697 5.237720 5.549609 26 C 3.204915 2.506326 1.524001 2.531157 3.007154 27 C 3.587845 3.567802 2.536758 3.624014 3.676454 28 C 4.217583 4.697859 3.806900 4.769332 4.685514 29 C 4.521862 5.053483 4.347885 5.121484 5.139294 30 C 4.218855 4.367511 3.843107 4.414574 4.681705 31 C 3.563533 3.090531 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181409 6.616779 7.566028 33 H 1.081521 2.857831 3.534896 4.811595 5.839042 34 H 4.335955 2.641026 1.931134 2.514724 3.078180 35 H 4.880566 2.763626 2.165412 1.093049 2.160093 36 H 8.138729 5.719275 5.869327 4.950119 5.679202 37 H 8.627263 6.511655 6.807048 6.303960 7.043404 38 H 10.116559 8.304751 8.554911 8.274616 8.861844 39 H 8.650900 7.269061 6.959449 7.081228 7.203120 40 H 6.859343 5.126789 4.640961 4.613299 4.772134 41 H 3.896883 3.818952 2.739077 3.875391 3.820028 42 H 5.345478 6.098429 5.430804 6.173394 6.108627 43 H 4.874336 5.044108 4.688132 5.085062 5.398920 44 H 2.738727 1.091277 2.188682 2.812187 4.235754 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997292 4.197188 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759899 10.323071 6.779285 27 C 4.887446 7.253959 6.587898 10.602158 7.421270 28 C 6.137513 8.538922 7.937883 11.949949 8.802694 29 C 6.574840 8.974087 8.561759 12.972707 9.575966 30 C 5.854060 8.178067 7.946995 12.753232 9.093314 31 C 4.505957 6.812643 6.585397 11.492648 7.752479 32 H 6.796835 8.031584 7.134216 9.002420 7.239977 33 H 5.689145 7.595948 7.198525 11.306330 8.075356 34 H 2.495763 4.251780 3.235773 7.130275 3.835116 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026675 2.685353 4.598117 2.150419 41 H 4.926014 7.182855 6.340639 9.870750 6.988755 42 H 7.640074 10.040858 9.639956 13.998110 10.649513 43 H 6.487424 8.717772 8.630202 13.626602 9.850527 44 H 3.344544 5.071129 4.942034 9.817059 6.063132 45 H 2.570084 3.922067 3.504008 8.052622 4.427767 46 H 2.756713 4.791873 4.175186 8.555630 5.069987 47 H 2.695438 4.495014 4.396462 9.427628 5.581923 48 H 3.437629 5.711871 5.399781 10.230788 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039260 9.088210 9.051437 7.958910 6.743584 27 C 8.741851 9.660651 9.427673 8.221715 7.128741 28 C 10.123726 11.046640 10.796258 9.572101 8.499428 29 C 10.855944 11.877905 11.756394 10.590672 9.437929 30 C 10.305148 11.424350 11.464035 10.394464 9.156287 31 C 8.941873 10.082103 10.177190 9.156394 7.889059 32 H 8.037845 8.492128 8.202410 7.416482 6.900951 33 H 9.087115 10.060650 10.124582 9.229568 8.163907 34 H 5.159270 6.045105 5.876337 4.760275 3.578631 35 H 6.797742 8.069429 8.394877 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330681 9.134843 8.768142 7.507085 6.515314 42 H 11.935331 12.947746 12.800226 11.615193 10.482598 43 H 11.012032 12.183272 12.308779 11.288461 10.018306 44 H 7.008966 8.169722 8.489844 7.733261 6.498583 45 H 5.362460 6.454203 6.740755 6.028602 4.845923 46 H 6.426898 7.412567 7.281950 6.126547 4.895070 47 H 6.781606 7.935100 8.076603 7.110909 5.798658 48 H 7.826551 8.927472 8.917198 7.806487 6.524538 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469487 6.254179 7.026253 7.080651 33 H 3.040259 3.527252 3.895280 3.877553 3.430227 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021558 4.969128 5.020737 4.064977 36 H 7.287524 8.327885 9.606345 10.008031 9.165496 37 H 8.326414 9.167689 10.531435 11.147425 10.472945 38 H 10.061829 10.679238 12.065380 12.865163 12.364987 39 H 8.196443 8.277205 9.579719 10.692825 10.636786 40 H 5.934644 6.204073 7.555334 8.545903 8.357366 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987365 4.914030 4.965435 4.031944 45 H 3.457134 4.471222 5.688211 6.113001 5.416576 46 H 3.348272 3.695841 4.802795 5.519160 5.292180 47 H 4.008167 4.731928 5.658277 5.991892 5.437156 48 H 2.668164 3.178424 3.940012 4.283142 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950611 4.913426 0.000000 35 H 2.795593 7.125431 4.725420 3.519428 0.000000 36 H 7.804267 8.852287 8.521395 5.292202 5.201298 37 H 9.091308 8.502431 9.252811 5.688004 6.804479 38 H 11.009244 9.259719 10.901127 7.068906 8.938569 39 H 9.471143 7.452727 9.514708 5.040323 8.089231 40 H 7.146277 6.508854 7.576491 2.788294 5.628601 41 H 3.371775 5.127275 4.112854 3.184807 4.515879 42 H 3.388295 7.785684 4.639515 6.936893 6.027649 43 H 2.134419 7.874717 3.947433 6.557148 4.532979 44 H 2.797410 5.164552 2.698689 3.628768 2.582691 45 H 4.098318 4.601373 3.800510 2.523083 3.094023 46 H 4.289813 7.314889 6.172592 2.630115 3.062831 47 H 4.443117 8.542949 6.760333 3.901388 2.515377 48 H 3.113494 7.776575 5.645933 3.730014 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869264 10.176435 7.457810 5.543108 42 H 11.070239 12.230522 13.939302 11.678449 9.571279 43 H 9.653208 11.094005 13.090606 11.585131 9.263800 44 H 5.957510 7.007652 8.972109 8.262045 6.071105 45 H 4.828178 5.471307 7.275493 6.600957 4.537724 46 H 5.804944 6.862508 8.439998 6.354691 4.010011 47 H 5.388619 6.970189 8.868775 7.527584 5.132633 48 H 6.710727 8.106136 9.919337 8.072233 5.681522 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481396 5.962646 4.503874 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524327 6.482466 6.128958 4.755612 4.375895 47 H 4.897010 6.912708 6.021860 4.917776 4.847729 48 H 3.518106 5.185990 4.624879 4.443370 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117299691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000008 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2197 1114. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000003 -0.000003161 -0.000001407 2 9 -0.000001003 -0.000001363 -0.000000304 3 9 0.000001243 0.000003258 0.000001045 4 8 0.000000542 0.000001045 0.000000220 5 7 -0.000002138 0.000000872 0.000001100 6 7 -0.000002300 0.000001512 0.000001279 7 7 -0.000003121 0.000002485 0.000002025 8 7 0.000000603 -0.000000931 -0.000000542 9 7 0.000001245 0.000001230 0.000000156 10 6 -0.000002812 0.000002354 0.000001932 11 6 -0.000002762 0.000001268 0.000001409 12 6 -0.000001557 -0.000000231 0.000000342 13 6 -0.000000089 -0.000000028 0.000000030 14 6 0.000000615 -0.000001105 -0.000000697 15 6 0.000002120 -0.000000912 -0.000001018 16 6 0.000000531 -0.000001733 -0.000000875 17 6 0.000000155 -0.000003055 -0.000001389 18 6 0.000000462 -0.000001671 -0.000000866 19 6 0.000001178 0.000000639 0.000000044 20 6 0.000000583 -0.000001096 -0.000000687 21 6 0.000000121 -0.000001650 -0.000000772 22 6 0.000000162 -0.000001068 -0.000000533 23 6 0.000000919 0.000000137 -0.000000277 24 6 0.000001446 0.000000757 -0.000000209 25 6 0.000001195 0.000000102 -0.000000329 26 6 0.000000065 0.000000508 0.000000231 27 6 0.000000583 0.000001651 0.000000557 28 6 0.000000683 0.000002114 0.000000713 29 6 0.000000213 0.000001407 0.000000565 30 6 -0.000000371 0.000000231 0.000000207 31 6 -0.000000450 -0.000000210 0.000000022 32 1 -0.000003049 0.000003181 0.000002326 33 1 -0.000002759 0.000000954 0.000001288 34 1 0.000000517 0.000000533 0.000000099 35 1 0.000000114 -0.000001939 -0.000000902 36 1 -0.000000067 -0.000003682 -0.000001610 37 1 -0.000000425 -0.000002617 -0.000000998 38 1 -0.000000120 -0.000001572 -0.000000639 39 1 0.000001952 0.000001662 0.000000129 40 1 0.000001653 0.000000598 -0.000000226 41 1 0.000001000 0.000002253 0.000000682 42 1 0.000000274 0.000001783 0.000000698 43 1 -0.000000759 -0.000000380 0.000000062 44 1 -0.000001992 -0.000000989 0.000000223 45 1 -0.000001620 -0.000000640 0.000000198 46 1 0.000002504 -0.000000167 -0.000000836 47 1 0.000002535 -0.000001737 -0.000001536 48 1 0.000002184 -0.000000595 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000063 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= -1.96D-11 DEPred=-9.30D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.88927752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.949561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.944552 6.662023 2 9 0 -2.015797 10.801300 2.890790 3 9 0 2.345724 9.537566 -0.061204 4 8 0 1.107301 8.410607 4.436683 5 7 0 1.135671 11.166816 5.059072 6 7 0 2.180031 10.896447 5.867467 7 7 0 2.709489 12.546067 4.417484 8 7 0 -0.482224 7.355797 6.490058 9 7 0 3.711472 4.228919 12.043231 10 6 0 3.096620 11.747706 5.447570 11 6 0 1.470270 12.146267 4.199445 12 6 0 -0.086458 10.391504 5.136538 13 6 0 -0.045269 9.172123 4.180289 14 6 0 -1.329644 8.305973 4.364291 15 6 0 -1.301557 7.077275 3.445349 16 6 0 -1.462147 7.859042 5.796977 17 6 0 -2.194869 7.254556 8.033978 18 6 0 -0.875722 7.013195 7.768933 19 6 0 2.937666 4.701895 11.323435 20 6 0 0.107753 6.425902 8.697055 21 6 0 -0.142632 6.375327 10.074511 22 6 0 0.779773 5.807976 10.939365 23 6 0 1.975781 5.288842 10.429610 24 6 0 2.242295 5.341840 9.057290 25 6 0 1.310343 5.908270 8.200335 26 6 0 0.058544 9.665423 2.742076 27 6 0 1.172710 9.356779 1.962730 28 6 0 1.261821 9.847918 0.669264 29 6 0 0.281014 10.645972 0.102862 30 6 0 -0.835390 10.960074 0.871450 31 6 0 -0.924252 10.467962 2.162715 32 1 0 4.075272 11.798945 5.903062 33 1 0 0.787103 12.529967 3.453961 34 1 0 0.980999 7.981501 5.302103 35 1 0 -2.195646 8.925372 4.117022 36 1 0 -2.751499 7.049338 8.936256 37 1 0 -1.056512 6.797076 10.478910 38 1 0 0.584913 5.771913 12.005123 39 1 0 3.171405 4.938559 8.670671 40 1 0 1.505993 5.947015 7.135038 41 1 0 1.964446 8.741286 2.369774 42 1 0 0.393636 11.009124 -0.911510 43 1 0 -1.635846 11.580380 0.485841 44 1 0 -0.933728 11.037841 4.901447 45 1 0 -0.172705 10.050764 6.169875 46 1 0 -0.412674 6.478405 3.654100 47 1 0 -2.188569 6.461746 3.609455 48 1 0 -1.281126 7.383883 2.397161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825004 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662385 4.225984 4.799450 0.000000 5 N 5.454602 3.842760 5.507805 2.825749 0.000000 6 N 5.983076 5.145351 6.084666 3.062236 1.348069 7 N 7.641374 5.263396 5.407592 4.435020 2.188806 8 N 2.555611 5.213259 7.461665 2.802778 4.380544 9 N 9.344183 12.639817 13.287752 9.062438 10.175835 10 C 7.256691 5.793930 5.982905 4.014414 2.081751 11 C 6.585880 3.959062 5.071969 3.760742 1.345452 12 C 4.073079 2.988924 5.801832 2.416363 1.449383 13 C 4.022424 2.863565 4.882691 1.405014 2.479048 14 C 2.842270 2.978031 5.883041 2.440264 3.839911 15 C 3.722905 3.832237 5.625976 2.926280 5.026781 16 C 1.734530 4.172450 7.185792 2.959169 4.270190 17 C 1.717148 6.250108 9.558301 5.018099 5.937032 18 C 2.539683 6.280589 8.835226 4.121775 5.351786 19 C 8.189206 11.526016 12.383219 8.033189 9.180666 20 C 3.984725 7.574054 9.560234 4.805093 6.063645 21 C 4.697106 8.643138 10.905246 6.122891 7.053159 22 C 6.072068 9.875630 11.720690 7.011836 7.963772 23 C 6.755771 10.156461 11.324562 6.812844 8.006187 24 C 6.293486 9.271611 10.038015 5.661762 7.151273 25 C 4.977500 7.949605 9.082777 4.524156 6.127834 26 C 5.240033 2.369646 3.620210 2.355026 2.963588 27 C 6.417397 3.621397 2.346265 2.649521 3.586773 28 C 7.575372 4.072701 1.343409 4.035243 4.585392 29 C 7.800307 3.615524 2.349150 4.945868 5.056257 30 C 6.866689 2.344419 3.607334 4.794237 4.632925 31 C 5.546930 1.353764 4.062536 3.678430 3.622232 32 H 8.060497 6.868057 6.608906 4.737083 3.123005 33 H 6.736616 3.340912 4.872386 4.247045 2.134493 34 H 4.172167 4.769328 5.748816 0.974185 3.198315 35 H 2.833387 2.248355 6.201323 3.358069 4.124222 36 H 2.453230 7.153052 10.636130 6.081904 6.862673 37 H 4.418208 8.633286 11.409624 6.617710 7.298969 38 H 6.771836 10.729842 12.762322 8.032240 8.812261 39 H 7.120626 9.730665 9.903447 5.851692 7.481914 40 H 4.918033 7.347158 8.085982 3.675508 5.629662 41 H 6.583258 4.511924 2.586328 2.261893 3.715156 42 H 8.832776 4.506222 2.588272 5.988721 6.018582 43 H 7.288770 2.556385 4.508353 5.760336 5.363467 44 H 4.097143 2.295554 6.134618 3.359191 2.079397 45 H 3.530561 3.835713 6.740341 2.707856 2.047267 46 H 4.207382 4.673337 5.547136 2.579954 5.133470 47 H 3.480926 4.402052 6.595015 3.917285 5.940508 48 H 4.618719 3.530177 4.882208 3.304300 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473413 6.435953 0.000000 9 N 9.216360 11.328324 7.629035 0.000000 10 C 1.319505 1.359532 5.760536 10.020626 0.000000 11 C 2.201843 1.320244 5.657538 11.368041 2.088464 12 C 2.434379 3.602291 3.347262 10.005205 3.473905 13 C 3.282045 4.362161 2.970690 10.018693 4.255714 14 C 4.613882 5.856263 2.477870 10.049942 5.710590 15 C 5.707380 6.851366 3.165302 10.352157 6.720549 16 C 4.743021 6.424464 1.301486 8.885933 6.002179 17 C 6.090722 8.070430 2.308050 7.753286 7.407953 18 C 5.294605 7.395851 1.381209 6.860332 6.601805 19 C 8.289395 10.453480 6.488480 1.157837 9.175757 20 C 5.682136 7.908234 2.466498 5.386132 6.914772 21 C 6.598068 8.843900 3.731614 4.830843 7.795114 22 C 7.319659 9.573954 4.876958 3.508104 8.414748 23 C 7.231880 9.452581 5.082732 2.596118 8.233707 24 C 6.405662 8.581780 4.250848 3.508977 7.402370 25 C 5.574992 7.767105 2.869439 4.832545 6.698322 26 C 3.972933 4.258241 4.435558 11.375893 4.570067 27 C 4.316508 4.308024 5.219141 11.591236 4.643498 28 C 5.381807 4.839929 6.567649 12.920568 5.459661 29 C 6.074510 5.303189 7.225237 13.982811 6.140632 30 C 5.835837 5.258887 6.684631 13.812714 6.084565 31 C 4.852357 4.754637 5.348538 12.571404 5.347470 32 H 2.099454 2.151859 6.391940 9.753938 1.080675 33 H 3.230116 2.150396 6.131974 12.297759 3.149647 34 H 3.202221 4.960392 1.985891 8.184140 4.322189 35 H 5.108400 6.104102 3.321247 10.944199 6.143616 36 H 6.966901 8.969711 3.350733 7.705715 8.273216 37 H 6.967458 9.163763 4.068528 5.637038 8.189728 38 H 8.153286 10.391114 5.836387 3.486782 9.220645 39 H 6.658618 8.727952 4.893580 3.488469 7.533821 40 H 5.153440 7.237471 2.520650 5.648570 6.247053 41 H 4.114007 4.384583 4.988237 10.816160 4.448956 42 H 7.011308 6.010287 8.300430 14.993482 6.949066 43 H 6.632540 5.939049 7.431592 14.704116 6.858789 44 H 3.263232 3.972655 4.035466 10.906162 4.128663 45 H 2.518332 4.195766 2.731513 9.136575 3.753641 46 H 5.580341 6.866380 2.969396 9.614898 6.580062 47 H 6.621922 7.852569 3.465373 10.532073 7.697614 48 H 6.029986 6.830436 4.170232 11.310459 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338077 1.550161 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826351 3.914166 2.550840 1.534583 0.000000 16 C 5.434287 2.956697 2.519008 1.506616 2.483366 17 C 7.215659 4.762457 4.811316 3.914166 4.678136 18 C 6.677825 4.354929 4.269542 3.670001 4.344977 19 C 10.407841 8.932786 8.938981 8.923508 9.256224 20 C 7.403210 5.333010 5.288319 4.936964 5.476391 21 C 8.391758 6.365250 6.524829 6.143533 6.766212 22 C 9.277782 7.445259 7.594951 7.343107 7.880567 23 C 9.278727 7.635876 7.630106 7.537706 7.919554 24 C 8.396125 6.804005 6.609777 6.600687 6.860357 25 C 7.412510 5.606897 5.352680 5.237723 5.549639 26 C 3.204915 2.506326 1.524001 2.531156 3.007154 27 C 3.587852 3.567803 2.536758 3.624012 3.676451 28 C 4.217586 4.697860 3.806900 4.769331 4.685511 29 C 4.521858 5.053483 4.347885 5.121484 5.139294 30 C 4.218846 4.367510 3.843107 4.414575 4.681708 31 C 3.563525 3.090529 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181409 6.616781 7.566030 33 H 1.081521 2.857831 3.534898 4.811594 5.839042 34 H 4.335956 2.641021 1.931133 2.514726 3.078185 35 H 4.880563 2.763627 2.165412 1.093049 2.160093 36 H 8.138759 5.719298 5.869337 4.950118 5.679188 37 H 8.627292 6.511671 6.807062 6.303962 7.043405 38 H 10.116564 8.304747 8.554916 8.274618 8.861856 39 H 8.650826 7.269001 6.959425 7.081231 7.203159 40 H 6.859279 5.126732 4.640935 4.613302 4.772172 41 H 3.896896 3.818954 2.739077 3.875388 3.820022 42 H 5.345474 6.098429 5.430804 6.173394 6.108628 43 H 4.874324 5.044107 4.688132 5.085064 5.398925 44 H 2.738725 1.091277 2.188682 2.812186 4.235753 45 H 3.312566 1.091479 2.178692 2.764586 4.187957 46 H 5.997294 4.197188 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609048 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539750 4.939036 3.765013 2.455297 2.420997 25 C 4.155519 3.758547 2.487137 3.722536 1.400320 26 C 3.861079 6.236536 5.759901 10.323065 6.779284 27 C 4.887446 7.253963 6.587902 10.602160 7.421273 28 C 6.137513 8.538926 7.937887 11.949953 8.802698 29 C 6.574841 8.974091 8.561761 12.972706 9.575968 30 C 5.854061 8.178072 7.946996 12.753225 9.093312 31 C 4.505958 6.812649 6.585397 11.492638 7.752476 32 H 6.796844 8.031622 7.134229 9.002372 7.239972 33 H 5.689146 7.595964 7.198523 11.306292 8.075342 34 H 2.495768 4.251791 3.235781 7.130273 3.835119 35 H 2.120691 4.258424 4.328403 9.804134 5.703481 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817968 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649682 2.673029 3.405687 39 H 6.185236 5.879296 4.636431 2.673537 3.405709 40 H 3.775726 4.026679 2.685355 4.598117 2.150420 41 H 4.926014 7.182860 6.340644 9.870759 6.988762 42 H 7.640075 10.040862 9.639959 13.998111 10.649515 43 H 6.487426 8.717777 8.630202 13.626592 9.850523 44 H 3.344542 5.071142 4.942026 9.817017 6.063110 45 H 2.570089 3.922093 3.504004 8.052576 4.427744 46 H 2.756714 4.791864 4.175196 8.555668 5.070009 47 H 2.695436 4.494996 4.396467 9.427664 5.581939 48 H 3.437629 5.711861 5.399787 10.230818 6.521915 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088213 9.051433 7.958898 6.743574 27 C 8.741863 9.660661 9.427676 8.221710 7.128735 28 C 10.123737 11.046651 10.796262 9.572097 8.499424 29 C 10.855951 11.877911 11.756394 10.590666 9.437924 30 C 10.305151 11.424350 11.464029 10.394453 9.156279 31 C 8.941874 10.082101 10.177182 9.156381 7.889047 32 H 8.037869 8.492136 8.202374 7.416412 6.900894 33 H 9.087116 10.060640 10.124550 9.229520 8.163866 34 H 5.159284 6.045116 5.876336 4.760263 3.578617 35 H 6.797740 8.069427 8.394875 7.546076 6.169952 36 H 2.925081 4.245387 5.260858 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330697 9.134859 8.768149 7.507083 6.515310 42 H 11.935339 12.947752 12.800227 11.615189 10.482594 43 H 11.012032 12.183268 12.308771 11.288449 10.018297 44 H 7.008955 8.169702 8.489807 7.733213 6.498540 45 H 5.362455 6.454185 6.740715 6.028545 4.845870 46 H 6.426913 7.412590 7.281985 6.126589 4.895108 47 H 6.781612 7.935115 8.076634 7.110952 5.798698 48 H 7.826561 8.927488 8.917223 7.806520 6.524567 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254171 7.026241 7.080637 33 H 3.040262 3.527263 3.895290 3.877554 3.430220 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020736 4.064978 36 H 7.287531 8.327891 9.606350 10.008035 9.165502 37 H 8.326426 9.167706 10.531452 11.147437 10.472953 38 H 10.061836 10.679252 12.065394 12.865171 12.364989 39 H 8.196426 8.277193 9.579710 10.692814 10.636771 40 H 5.934626 6.204058 7.555323 8.545892 8.357354 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031946 45 H 3.457133 4.471221 5.688210 6.113001 5.416576 46 H 3.348271 3.695837 4.802791 5.519159 5.292182 47 H 4.008167 4.731924 5.658275 5.991893 5.437161 48 H 2.668165 3.178421 3.940010 4.283143 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384117 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950611 4.913427 0.000000 35 H 2.795594 7.125432 4.725415 3.519430 0.000000 36 H 7.804274 8.852336 8.521417 5.292215 5.201298 37 H 9.091315 8.502488 9.252830 5.688027 6.804476 38 H 11.009245 9.259745 10.901126 7.068921 8.938566 39 H 9.471125 7.452619 9.514643 5.040300 8.089230 40 H 7.146262 6.508767 7.576436 2.788261 5.628602 41 H 3.371775 5.127279 4.112870 3.184807 4.515876 42 H 3.388295 7.785669 4.639517 6.936893 6.027648 43 H 2.134419 7.874701 3.947421 6.557148 4.532981 44 H 2.797411 5.164551 2.698687 3.628763 2.582691 45 H 4.098318 4.601373 3.800508 2.523075 3.094027 46 H 4.289815 7.314891 6.172594 2.630121 3.062831 47 H 4.443121 8.542952 6.760332 3.901394 2.515377 48 H 3.113498 7.776575 5.645934 3.730020 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305732 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959515 2.479668 0.000000 41 H 8.259632 8.869286 10.176455 7.457800 5.543092 42 H 11.070243 12.230534 13.939311 11.678440 9.571270 43 H 9.653214 11.094010 13.090605 11.585115 9.263788 44 H 5.957528 7.007658 8.972095 8.261986 6.071053 45 H 4.828209 5.471325 7.275485 6.600886 4.537656 46 H 5.804932 6.862515 8.440018 6.354741 4.010060 47 H 5.388596 6.970180 8.868783 7.527638 5.132686 48 H 6.710714 8.106138 9.919349 8.072272 5.681558 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962649 4.503876 0.000000 45 H 4.552242 7.168347 6.065373 1.778310 0.000000 46 H 3.524319 6.482465 6.128962 4.755611 4.375895 47 H 4.897003 6.912709 6.021867 4.917776 4.847732 48 H 3.518101 5.185991 4.624884 4.443371 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118149477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000018 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000236 -0.000003222 -0.000001416 2 9 -0.000001086 -0.000001365 -0.000000279 3 9 0.000001235 0.000003293 0.000001071 4 8 0.000000420 0.000000862 0.000000524 5 7 -0.000002508 0.000000841 0.000000952 6 7 -0.000002250 0.000001781 0.000001730 7 7 -0.000003292 0.000002474 0.000002218 8 7 0.000000745 -0.000001075 -0.000001005 9 7 0.000001274 0.000001135 0.000000148 10 6 -0.000002599 0.000002253 0.000001597 11 6 -0.000002581 0.000001225 0.000001300 12 6 -0.000001298 -0.000000400 0.000000258 13 6 -0.000000195 0.000000130 0.000000115 14 6 0.000000706 -0.000001128 -0.000000631 15 6 0.000002054 -0.000000921 -0.000001003 16 6 0.000000260 -0.000001669 -0.000000847 17 6 -0.000000073 -0.000002792 -0.000001174 18 6 0.000000357 -0.000001657 -0.000000943 19 6 0.000000719 0.000000973 -0.000000357 20 6 0.000000584 -0.000001069 -0.000000608 21 6 0.000000121 -0.000001630 -0.000000571 22 6 0.000000592 -0.000001209 -0.000000651 23 6 0.000001038 0.000000013 -0.000000021 24 6 0.000001295 0.000000688 0.000000088 25 6 0.000001490 -0.000000051 -0.000000388 26 6 0.000000110 0.000000474 0.000000083 27 6 0.000000565 0.000001704 0.000000633 28 6 0.000000711 0.000002108 0.000000659 29 6 0.000000184 0.000001418 0.000000533 30 6 -0.000000393 0.000000182 0.000000223 31 6 -0.000000343 -0.000000343 0.000000003 32 1 -0.000003092 0.000003194 0.000002379 33 1 -0.000002727 0.000000984 0.000001260 34 1 0.000000587 0.000000691 -0.000000053 35 1 0.000000173 -0.000001967 -0.000000901 36 1 -0.000000012 -0.000003704 -0.000001544 37 1 -0.000000447 -0.000002508 -0.000001021 38 1 -0.000000120 -0.000001510 -0.000000706 39 1 0.000001873 0.000001619 0.000000111 40 1 0.000001574 0.000000585 -0.000000294 41 1 0.000001005 0.000002320 0.000000708 42 1 0.000000289 0.000001770 0.000000693 43 1 -0.000000810 -0.000000403 0.000000070 44 1 -0.000001976 -0.000000972 0.000000184 45 1 -0.000001684 -0.000000636 0.000000221 46 1 0.000002502 -0.000000163 -0.000000859 47 1 0.000002563 -0.000001713 -0.000001538 48 1 0.000002225 -0.000000612 -0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000113 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.18D-11 DEPred=-1.95D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.95284206D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26233 0.73767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 0.00000 -0.00000 2.53868 R5 2.65509 0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.897797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.944582 6.662034 2 9 0 -2.015803 10.801288 2.890778 3 9 0 2.345735 9.537569 -0.061197 4 8 0 1.107305 8.410622 4.436692 5 7 0 1.135657 11.166831 5.059073 6 7 0 2.180014 10.896470 5.867475 7 7 0 2.709474 12.546083 4.417485 8 7 0 -0.482222 7.355794 6.490057 9 7 0 3.711462 4.228878 12.043216 10 6 0 3.096603 11.747728 5.447576 11 6 0 1.470257 12.146278 4.199441 12 6 0 -0.086469 10.391513 5.136535 13 6 0 -0.045269 9.172129 4.180291 14 6 0 -1.329639 8.305971 4.364292 15 6 0 -1.301539 7.077269 3.445356 16 6 0 -1.462143 7.859047 5.796980 17 6 0 -2.194860 7.254584 8.033989 18 6 0 -0.875717 7.013205 7.768937 19 6 0 2.937659 4.701863 11.323424 20 6 0 0.107755 6.425902 8.697055 21 6 0 -0.142619 6.375344 10.074514 22 6 0 0.779784 5.807982 10.939365 23 6 0 1.975777 5.288821 10.429603 24 6 0 2.242280 5.341802 9.057279 25 6 0 1.310331 5.908242 8.200328 26 6 0 0.058546 9.665423 2.742076 27 6 0 1.172716 9.356783 1.962735 28 6 0 1.261828 9.847917 0.669266 29 6 0 0.281018 10.645962 0.102858 30 6 0 -0.835391 10.960060 0.871442 31 6 0 -0.924254 10.467954 2.162708 32 1 0 4.075253 11.798972 5.903073 33 1 0 0.787093 12.529972 3.453952 34 1 0 0.981001 7.981512 5.302110 35 1 0 -2.195645 8.925362 4.117016 36 1 0 -2.751487 7.049377 8.936271 37 1 0 -1.056486 6.797114 10.478918 38 1 0 0.584933 5.771932 12.005125 39 1 0 3.171379 4.938500 8.670656 40 1 0 1.505971 5.946974 7.135029 41 1 0 1.964455 8.741297 2.369784 42 1 0 0.393640 11.009110 -0.911515 43 1 0 -1.635850 11.580358 0.485827 44 1 0 -0.933741 11.037846 4.901438 45 1 0 -0.172720 10.050777 6.169872 46 1 0 -0.412652 6.478405 3.654115 47 1 0 -2.188547 6.461735 3.609461 48 1 0 -1.281104 7.383871 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824994 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454577 3.842763 5.507808 2.825748 0.000000 6 N 5.983049 5.145354 6.084671 3.062235 1.348069 7 N 7.641350 5.263401 5.407592 4.435014 2.188806 8 N 2.555611 5.213263 7.461663 2.802779 4.380554 9 N 9.344183 12.639829 13.287747 9.062440 10.175864 10 C 7.256664 5.793934 5.982908 4.014408 2.081751 11 C 6.585857 3.959067 5.071968 3.760737 1.345452 12 C 4.073056 2.988925 5.801832 2.416363 1.449382 13 C 4.022415 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722920 3.832238 5.625976 2.926278 5.026780 16 C 1.734530 4.172449 7.185792 2.959168 4.270187 17 C 1.717148 6.250103 9.558298 5.018093 5.937014 18 C 2.539682 6.280590 8.835223 4.121772 5.351785 19 C 8.189205 11.526027 12.383215 8.033191 9.180692 20 C 3.984725 7.574059 9.560231 4.805092 6.063655 21 C 4.697106 8.643140 10.905238 6.122883 7.053154 22 C 6.072069 9.875635 11.720682 7.011829 7.963776 23 C 6.755771 10.156470 11.324558 6.812845 8.006210 24 C 6.293485 9.271624 10.038017 5.661771 7.151310 25 C 4.977499 7.949616 9.082779 4.524166 6.127867 26 C 5.240027 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649522 3.586775 28 C 7.575368 4.072701 1.343409 4.035244 4.585396 29 C 7.800303 3.615524 2.349150 4.945868 5.056261 30 C 6.866683 2.344419 3.607334 4.794238 4.632930 31 C 5.546922 1.353764 4.062536 3.678430 3.622236 32 H 8.060469 6.868061 6.608910 4.737077 3.123005 33 H 6.736597 3.340919 4.872383 4.247041 2.134493 34 H 4.172160 4.769329 5.748815 0.974185 3.198318 35 H 2.833386 2.248355 6.201322 3.358069 4.124224 36 H 2.453231 7.153045 10.636127 6.081897 6.862651 37 H 4.418210 8.633283 11.409611 6.617696 7.298948 38 H 6.771837 10.729845 12.762311 8.032231 8.812257 39 H 7.120624 9.730680 9.903454 5.851708 7.481965 40 H 4.918030 7.347171 8.085991 3.675529 5.629710 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832773 4.506222 2.588272 5.988721 6.018587 43 H 7.288763 2.556385 4.508353 5.760336 5.363472 44 H 4.097120 2.295555 6.134618 3.359191 2.079397 45 H 3.530533 3.835712 6.740343 2.707856 2.047267 46 H 4.207396 4.673338 5.547137 2.579953 5.133469 47 H 3.480950 4.402053 6.595014 3.917283 5.940508 48 H 4.618733 3.530180 4.882206 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473421 6.435960 0.000000 9 N 9.216392 11.328356 7.629034 0.000000 10 C 1.319505 1.359532 5.760542 10.020660 0.000000 11 C 2.201843 1.320244 5.657547 11.368070 2.088464 12 C 2.434378 3.602291 3.347273 10.005228 3.473905 13 C 3.282046 4.362159 2.970694 10.018700 4.255712 14 C 4.613882 5.856262 2.477868 10.049938 5.710588 15 C 5.707378 6.851363 3.165290 10.352135 6.720545 16 C 4.743017 6.424460 1.301486 8.885932 6.002173 17 C 6.090700 8.070412 2.308050 7.753286 7.407932 18 C 5.294601 7.395848 1.381209 6.860332 6.601800 19 C 8.289424 10.453509 6.488479 1.157837 9.175787 20 C 5.682144 7.908241 2.466498 5.386131 6.914779 21 C 6.598058 8.843892 3.731614 4.830843 7.795103 22 C 7.319659 9.573955 4.876958 3.508104 8.414747 23 C 7.231905 9.452604 5.082731 2.596118 8.233731 24 C 6.405706 8.581820 4.250847 3.508976 7.402413 25 C 5.575031 7.767138 2.869439 4.832544 6.698359 26 C 3.972936 4.258241 4.435559 11.375897 4.570068 27 C 4.316512 4.308022 5.219141 11.591235 4.643498 28 C 5.381812 4.839930 6.567648 12.920567 5.459664 29 C 6.074517 5.303194 7.225238 13.982813 6.140637 30 C 5.835843 5.258893 6.684632 13.812720 6.084571 31 C 4.852361 4.754642 5.348541 12.571411 5.347473 32 H 2.099454 2.151859 6.391945 9.753975 1.080675 33 H 3.230116 2.150396 6.131983 12.297786 3.149647 34 H 3.202225 4.960391 1.985891 8.184142 4.322189 35 H 5.108401 6.104104 3.321248 10.944200 6.143617 36 H 6.966873 8.969687 3.350733 7.705714 8.273189 37 H 6.967428 9.163737 4.068527 5.637038 8.189697 38 H 8.153276 10.391106 5.836387 3.486782 9.220633 39 H 6.658681 8.728009 4.893580 3.488468 7.533885 40 H 5.153497 7.237520 2.520649 5.648570 6.247108 41 H 4.114009 4.384577 4.988236 10.816156 4.448953 42 H 7.011314 6.010292 8.300430 14.993483 6.949072 43 H 6.632545 5.939057 7.431594 14.704124 6.858796 44 H 3.263232 3.972656 4.035479 10.906189 4.128664 45 H 2.518332 4.195766 2.731528 9.136604 3.753642 46 H 5.580338 6.866375 2.969380 9.614869 6.580056 47 H 6.621920 7.852566 3.465360 10.532045 7.697610 48 H 6.029985 6.830434 4.170222 11.310436 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483366 17 C 7.215643 4.762444 4.811310 3.914166 4.678142 18 C 6.677824 4.354931 4.269541 3.670000 4.344972 19 C 10.407868 8.932808 8.938987 8.923505 9.256203 20 C 7.403219 5.333020 5.288321 4.936963 5.476379 21 C 8.391753 6.365250 6.524826 6.143531 6.766205 22 C 9.277786 7.445266 7.594951 7.343105 7.880556 23 C 9.278749 7.635895 7.630112 7.537703 7.919536 24 C 8.396160 6.804035 6.609789 6.600684 6.860334 25 C 7.412541 5.606924 5.352692 5.237721 5.549617 26 C 3.204915 2.506327 1.524001 2.531156 3.007154 27 C 3.587850 3.567804 2.536758 3.624012 3.676450 28 C 4.217587 4.697861 3.806900 4.769330 4.685511 29 C 4.521861 5.053484 4.347885 5.121483 5.139294 30 C 4.218851 4.367511 3.843107 4.414575 4.681709 31 C 3.563529 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181407 6.616778 7.566025 33 H 1.081521 2.857831 3.534897 4.811595 5.839043 34 H 4.335957 2.641025 1.931134 2.514723 3.078178 35 H 4.880566 2.763628 2.165413 1.093049 2.160093 36 H 8.138739 5.719282 5.869330 4.950119 5.679197 37 H 8.627272 6.511659 6.807052 6.303960 7.043403 38 H 10.116560 8.304748 8.554912 8.274616 8.861846 39 H 8.650875 7.269040 6.959442 7.081229 7.203130 40 H 6.859323 5.126770 4.640954 4.613300 4.772144 41 H 3.896892 3.818955 2.739077 3.875387 3.820021 42 H 5.345477 6.098430 5.430804 6.173394 6.108628 43 H 4.874330 5.044108 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997291 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539750 4.939035 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236532 5.759900 10.323069 6.779285 27 C 4.887446 7.253960 6.587900 10.602160 7.421272 28 C 6.137513 8.538923 7.937885 11.949952 8.802697 29 C 6.574840 8.974088 8.561760 12.972708 9.575967 30 C 5.854060 8.178068 7.946995 12.753230 9.093313 31 C 4.505957 6.812645 6.585397 11.492645 7.752479 32 H 6.796838 8.031599 7.134222 9.002404 7.239976 33 H 5.689145 7.595952 7.198524 11.306317 8.075351 34 H 2.495765 4.251785 3.235777 7.130275 3.835118 35 H 2.120691 4.258425 4.328404 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601189 2.936190 37 H 4.817967 2.735480 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879295 4.636430 2.673536 3.405709 40 H 3.775725 4.026676 2.685354 4.598117 2.150420 41 H 4.926013 7.182857 6.340641 9.870755 6.988759 42 H 7.640074 10.040859 9.639957 13.998112 10.649514 43 H 6.487424 8.717773 8.630202 13.626599 9.850526 44 H 3.344542 5.071131 4.942030 9.817042 6.063123 45 H 2.570085 3.922075 3.504006 8.052603 4.427758 46 H 2.756713 4.791869 4.175188 8.555640 5.069992 47 H 2.695437 4.495008 4.396462 9.427637 5.581926 48 H 3.437629 5.711867 5.399782 10.230796 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039262 9.088211 9.051436 7.958907 6.743582 27 C 8.741856 9.660656 9.427676 8.221715 7.128741 28 C 10.123730 11.046645 10.796261 9.572102 8.499429 29 C 10.855946 11.877908 11.756395 10.590672 9.437929 30 C 10.305149 11.424350 11.464033 10.394461 9.156286 31 C 8.941872 10.082102 10.177188 9.156390 7.889056 32 H 8.037854 8.492132 8.202398 7.416459 6.900933 33 H 9.087114 10.060646 10.124571 9.229552 8.163894 34 H 5.159277 6.045110 5.876338 4.760272 3.578628 35 H 6.797742 8.069429 8.394876 7.546077 6.169953 36 H 2.925083 4.245388 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330687 9.134850 8.768146 7.507086 6.515314 42 H 11.935334 12.947748 12.800227 11.615194 10.482598 43 H 11.012031 12.183270 12.308776 11.288458 10.018304 44 H 7.008960 8.169712 8.489829 7.733243 6.498567 45 H 5.362456 6.454194 6.740739 6.028581 4.845904 46 H 6.426901 7.412572 7.281959 6.126558 4.895080 47 H 6.781607 7.935103 8.076611 7.110921 5.798669 48 H 7.826553 8.927476 8.917205 7.806496 6.524546 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469485 6.254175 7.026247 7.080643 33 H 3.040261 3.527260 3.895288 3.877556 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064977 36 H 7.287526 8.327887 9.606346 10.008031 9.165497 37 H 8.326417 9.167695 10.531441 11.147429 10.472946 38 H 10.061831 10.679244 12.065386 12.865166 12.364987 39 H 8.196439 8.277203 9.579719 10.692824 10.636783 40 H 5.934640 6.204070 7.555333 8.545901 8.357364 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113002 5.416576 46 H 3.348272 3.695838 4.802793 5.519161 5.292184 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668165 3.178419 3.940009 4.283143 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950611 4.913428 0.000000 35 H 2.795593 7.125432 4.725419 3.519429 0.000000 36 H 7.804269 8.852306 8.521401 5.292208 5.201298 37 H 9.091309 8.502452 9.252815 5.688013 6.804478 38 H 11.009243 9.259729 10.901125 7.068912 8.938568 39 H 9.471138 7.452690 9.514687 5.040316 8.089231 40 H 7.146274 6.508825 7.576475 2.788285 5.628602 41 H 3.371775 5.127276 4.112864 3.184806 4.515875 42 H 3.388295 7.785677 4.639518 6.936893 6.027646 43 H 2.134419 7.874709 3.947428 6.557148 4.532980 44 H 2.797411 5.164552 2.698689 3.628767 2.582694 45 H 4.098318 4.601373 3.800509 2.523081 3.094027 46 H 4.289817 7.314884 6.172593 2.630111 3.062831 47 H 4.443121 8.542947 6.760334 3.901386 2.515377 48 H 3.113499 7.776571 5.645935 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869272 10.176443 7.457809 5.543104 42 H 11.070240 12.230525 13.939305 11.678448 9.571279 43 H 9.653209 11.094006 13.090604 11.585127 9.263798 44 H 5.957513 7.007650 8.972101 8.262024 6.071087 45 H 4.828188 5.471311 7.275488 6.600931 4.537700 46 H 5.804940 6.862509 8.440003 6.354705 4.010024 47 H 5.388611 6.970185 8.868776 7.527599 5.132647 48 H 6.710722 8.106136 9.919340 8.072244 5.681531 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552244 7.168348 6.065373 1.778310 0.000000 46 H 3.524319 6.482467 6.128963 4.755612 4.375893 47 H 4.897002 6.912709 6.021867 4.917777 4.847730 48 H 3.518098 5.185991 4.624886 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117831107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2585 2495. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000011 -0.000003241 -0.000001434 2 9 -0.000000987 -0.000001399 -0.000000293 3 9 0.000001226 0.000003273 0.000001061 4 8 0.000000512 0.000000934 0.000000316 5 7 -0.000002124 0.000000811 0.000001122 6 7 -0.000002277 0.000001558 0.000001280 7 7 -0.000003114 0.000002384 0.000002003 8 7 0.000000640 -0.000001003 -0.000000591 9 7 0.000001225 0.000001224 0.000000137 10 6 -0.000002878 0.000002388 0.000001988 11 6 -0.000002760 0.000001308 0.000001422 12 6 -0.000001410 -0.000000293 0.000000325 13 6 -0.000000156 0.000000067 0.000000050 14 6 0.000000645 -0.000001143 -0.000000723 15 6 0.000002074 -0.000000895 -0.000001001 16 6 0.000000493 -0.000001726 -0.000000823 17 6 0.000000108 -0.000002929 -0.000001286 18 6 0.000000483 -0.000001673 -0.000001015 19 6 0.000001138 0.000000682 0.000000004 20 6 0.000000586 -0.000001082 -0.000000607 21 6 0.000000082 -0.000001656 -0.000000820 22 6 0.000000249 -0.000001089 -0.000000573 23 6 0.000000968 0.000000087 -0.000000244 24 6 0.000001409 0.000000727 -0.000000126 25 6 0.000001227 0.000000129 -0.000000337 26 6 0.000000014 0.000000492 0.000000184 27 6 0.000000679 0.000001660 0.000000515 28 6 0.000000704 0.000002113 0.000000709 29 6 0.000000186 0.000001408 0.000000545 30 6 -0.000000345 0.000000191 0.000000231 31 6 -0.000000528 -0.000000173 0.000000025 32 1 -0.000003059 0.000003197 0.000002330 33 1 -0.000002774 0.000000979 0.000001228 34 1 0.000000540 0.000000614 0.000000097 35 1 0.000000149 -0.000001875 -0.000000899 36 1 -0.000000032 -0.000003682 -0.000001600 37 1 -0.000000418 -0.000002600 -0.000001015 38 1 -0.000000108 -0.000001572 -0.000000625 39 1 0.000001931 0.000001655 0.000000141 40 1 0.000001620 0.000000599 -0.000000238 41 1 0.000001011 0.000002274 0.000000702 42 1 0.000000282 0.000001775 0.000000702 43 1 -0.000000764 -0.000000396 0.000000074 44 1 -0.000002041 -0.000000953 0.000000151 45 1 -0.000001641 -0.000000654 0.000000239 46 1 0.000002509 -0.000000175 -0.000000846 47 1 0.000002534 -0.000001723 -0.000001534 48 1 0.000002204 -0.000000595 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000028 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= -4.59D-11 DEPred=-4.90D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.26235829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 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-3.10508 D47 -1.04042 0.00000 0.00000 -0.00000 -0.00000 -1.04042 D48 -0.02231 0.00000 0.00000 -0.00000 -0.00000 -0.02231 D49 -3.13152 -0.00000 0.00000 0.00000 0.00000 -3.13152 D50 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 D51 -1.06238 -0.00000 0.00000 0.00000 0.00000 -1.06238 D52 -2.12405 0.00000 0.00000 -0.00000 -0.00000 -2.12405 D53 1.04993 0.00000 0.00000 0.00000 0.00000 1.04993 D54 1.01262 0.00000 0.00000 -0.00000 -0.00000 1.01262 D55 3.10676 0.00000 0.00000 -0.00000 -0.00000 3.10676 D56 -1.08254 0.00000 0.00000 -0.00000 -0.00000 -1.08254 D57 -1.12023 -0.00000 0.00000 -0.00000 -0.00000 -1.12024 D58 0.97390 -0.00000 0.00000 -0.00000 -0.00000 0.97390 D59 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D60 3.09432 0.00000 0.00000 -0.00000 -0.00000 3.09432 D61 -1.09473 0.00000 0.00000 -0.00000 -0.00000 -1.09473 D62 0.99916 0.00000 0.00000 -0.00000 -0.00000 0.99916 D63 2.35139 0.00000 0.00000 0.00001 0.00001 2.35140 D64 -0.81231 0.00000 0.00000 0.00001 0.00001 -0.81230 D65 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-3.11038 D102 0.02562 -0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.329971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963135 7.944568 6.662029 2 9 0 -2.015802 10.801294 2.890782 3 9 0 2.345729 9.537565 -0.061201 4 8 0 1.107302 8.410616 4.436689 5 7 0 1.135664 11.166823 5.059074 6 7 0 2.180019 10.896458 5.867476 7 7 0 2.709488 12.546068 4.417486 8 7 0 -0.482224 7.355797 6.490058 9 7 0 3.711470 4.228900 12.043221 10 6 0 3.096612 11.747713 5.447579 11 6 0 1.470269 12.146269 4.199442 12 6 0 -0.086465 10.391511 5.136536 13 6 0 -0.045271 9.172128 4.180290 14 6 0 -1.329643 8.305974 4.364292 15 6 0 -1.301549 7.077273 3.445353 16 6 0 -1.462145 7.859047 5.796979 17 6 0 -2.194865 7.254571 8.033984 18 6 0 -0.875720 7.013201 7.768935 19 6 0 2.937665 4.701880 11.323427 20 6 0 0.107755 6.425903 8.697055 21 6 0 -0.142628 6.375330 10.074511 22 6 0 0.779777 5.807973 10.939363 23 6 0 1.975781 5.288832 10.429605 24 6 0 2.242291 5.341829 9.057284 25 6 0 1.310341 5.908264 8.200331 26 6 0 0.058544 9.665423 2.742075 27 6 0 1.172712 9.356780 1.962733 28 6 0 1.261823 9.847916 0.669264 29 6 0 0.281015 10.645964 0.102858 30 6 0 -0.835392 10.960065 0.871444 31 6 0 -0.924254 10.467957 2.162710 32 1 0 4.075262 11.798953 5.903076 33 1 0 0.787107 12.529965 3.453952 34 1 0 0.980998 7.981509 5.302108 35 1 0 -2.195647 8.925368 4.117019 36 1 0 -2.751493 7.049358 8.936264 37 1 0 -1.056504 6.797083 10.478913 38 1 0 0.584919 5.771911 12.005122 39 1 0 3.171399 4.938543 8.670663 40 1 0 1.505987 5.947008 7.135034 41 1 0 1.964450 8.741292 2.369780 42 1 0 0.393637 11.009113 -0.911514 43 1 0 -1.635849 11.580367 0.485831 44 1 0 -0.933734 11.037848 4.901438 45 1 0 -0.172717 10.050774 6.169872 46 1 0 -0.412664 6.478407 3.654109 47 1 0 -2.188559 6.461742 3.609460 48 1 0 -1.281117 7.383878 2.397165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825000 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454590 3.842764 5.507808 2.825747 0.000000 6 N 5.983060 5.145355 6.084674 3.062235 1.348069 7 N 7.641363 5.263404 5.407592 4.435012 2.188806 8 N 2.555611 5.213261 7.461663 2.802777 4.380547 9 N 9.344183 12.639823 13.287746 9.062437 10.175847 10 C 7.256676 5.793936 5.982912 4.014408 2.081751 11 C 6.585871 3.959070 5.071966 3.760735 1.345452 12 C 4.073069 2.988925 5.801832 2.416363 1.449382 13 C 4.022420 2.863565 4.882691 1.405014 2.479048 14 C 2.842271 2.978031 5.883040 2.440264 3.839911 15 C 3.722912 3.832236 5.625975 2.926279 5.026780 16 C 1.734530 4.172450 7.185792 2.959168 4.270188 17 C 1.717148 6.250107 9.558299 5.018095 5.937023 18 C 2.539683 6.280590 8.835223 4.121772 5.351784 19 C 8.189206 11.526022 12.383214 8.033189 9.180676 20 C 3.984725 7.574057 9.560230 4.805091 6.063648 21 C 4.697106 8.643142 10.905242 6.122888 7.053159 22 C 6.072068 9.875635 11.720686 7.011833 7.963777 23 C 6.755771 10.156466 11.324557 6.812843 8.006196 24 C 6.293485 9.271616 10.038011 5.661763 7.151284 25 C 4.977500 7.949609 9.082773 4.524157 6.127843 26 C 5.240031 2.369646 3.620210 2.355026 2.963591 27 C 6.417396 3.621397 2.346265 2.649522 3.586775 28 C 7.575370 4.072701 1.343409 4.035244 4.585396 29 C 7.800306 3.615524 2.349150 4.945868 5.056262 30 C 6.866687 2.344419 3.607334 4.794238 4.632931 31 C 5.546927 1.353764 4.062536 3.678430 3.622237 32 H 8.060479 6.868063 6.608915 4.737077 3.123005 33 H 6.736612 3.340923 4.872378 4.247038 2.134494 34 H 4.172162 4.769328 5.748816 0.974185 3.198314 35 H 2.833387 2.248355 6.201322 3.358069 4.124224 36 H 2.453230 7.153050 10.636128 6.081899 6.862661 37 H 4.418209 8.633290 11.409620 6.617705 7.298965 38 H 6.771837 10.729848 12.762317 8.032237 8.812264 39 H 7.120625 9.730669 9.903443 5.851695 7.481929 40 H 4.918032 7.347160 8.085979 3.675511 5.629674 41 H 6.583256 4.511924 2.586328 2.261893 3.715157 42 H 8.832775 4.506222 2.588272 5.988721 6.018588 43 H 7.288768 2.556385 4.508353 5.760336 5.363474 44 H 4.097137 2.295554 6.134616 3.359191 2.079397 45 H 3.530546 3.835711 6.740343 2.707857 2.047267 46 H 4.207388 4.673336 5.547135 2.579954 5.133468 47 H 3.480937 4.402051 6.595013 3.917284 5.940508 48 H 4.618726 3.530177 4.882206 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473413 6.435953 0.000000 9 N 9.216370 11.328331 7.629034 0.000000 10 C 1.319505 1.359532 5.760534 10.020633 0.000000 11 C 2.201843 1.320244 5.657541 11.368051 2.088465 12 C 2.434378 3.602291 3.347269 10.005218 3.473905 13 C 3.282046 4.362159 2.970692 10.018696 4.255712 14 C 4.613881 5.856262 2.477869 10.049940 5.710588 15 C 5.707378 6.851363 3.165296 10.352145 6.720546 16 C 4.743016 6.424461 1.301486 8.885932 6.002173 17 C 6.090707 8.070420 2.308050 7.753286 7.407938 18 C 5.294598 7.395846 1.381209 6.860332 6.601797 19 C 8.289404 10.453486 6.488480 1.157837 9.175763 20 C 5.682135 7.908233 2.466498 5.386131 6.914769 21 C 6.598063 8.843897 3.731615 4.830843 7.795106 22 C 7.319658 9.573954 4.876958 3.508104 8.414745 23 C 7.231887 9.452585 5.082731 2.596118 8.233710 24 C 6.405673 8.581786 4.250847 3.508976 7.402377 25 C 5.575000 7.767108 2.869438 4.832544 6.698326 26 C 3.972938 4.258242 4.435558 11.375894 4.570070 27 C 4.316515 4.308022 5.219140 11.591233 4.643501 28 C 5.381815 4.839931 6.567647 12.920565 5.459667 29 C 6.074519 5.303196 7.225237 13.982810 6.140641 30 C 5.835845 5.258897 6.684631 13.812716 6.084575 31 C 4.852363 4.754644 5.348539 12.571407 5.347477 32 H 2.099454 2.151859 6.391936 9.753944 1.080675 33 H 3.230116 2.150396 6.131978 12.297769 3.149647 34 H 3.202221 4.960386 1.985890 8.184140 4.322184 35 H 5.108400 6.104105 3.321248 10.944200 6.143617 36 H 6.966882 8.969698 3.350733 7.705715 8.273198 37 H 6.967446 9.163756 4.068529 5.637038 8.189715 38 H 8.153283 10.391112 5.836388 3.486782 9.220639 39 H 6.658636 8.727962 4.893579 3.488469 7.533834 40 H 5.153453 7.237477 2.520648 5.648570 6.247061 41 H 4.114011 4.384576 4.988236 10.816155 4.448955 42 H 7.011317 6.010295 8.300429 14.993481 6.949077 43 H 6.632548 5.939061 7.431593 14.704119 6.858800 44 H 3.263231 3.972657 4.035476 10.906179 4.128664 45 H 2.518331 4.195766 2.731522 9.136594 3.753641 46 H 5.580339 6.866374 2.969387 9.614882 6.580057 47 H 6.621920 7.852566 3.465366 10.532058 7.697610 48 H 6.029987 6.830434 4.170227 11.310446 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434285 2.956697 2.519008 1.506616 2.483365 17 C 7.215652 4.762453 4.811314 3.914166 4.678139 18 C 6.677824 4.354932 4.269541 3.670000 4.344974 19 C 10.407850 8.932799 8.938983 8.923506 9.256213 20 C 7.403212 5.333017 5.288320 4.936963 5.476384 21 C 8.391759 6.365255 6.524829 6.143533 6.766207 22 C 9.277786 7.445267 7.594953 7.343107 7.880560 23 C 9.278734 7.635887 7.630109 7.537704 7.919544 24 C 8.396133 6.804019 6.609780 6.600685 6.860345 25 C 7.412516 5.606908 5.352683 5.237721 5.549627 26 C 3.204915 2.506326 1.524001 2.531156 3.007153 27 C 3.587848 3.567803 2.536758 3.624012 3.676450 28 C 4.217586 4.697860 3.806900 4.769330 4.685510 29 C 4.521862 5.053483 4.347885 5.121483 5.139293 30 C 4.218853 4.367511 3.843107 4.414575 4.681707 31 C 3.563530 3.090530 2.553902 3.112150 3.644758 32 H 3.131930 4.459647 5.181408 6.616778 7.566026 33 H 1.081521 2.857831 3.534896 4.811596 5.839042 34 H 4.335952 2.641023 1.931134 2.514724 3.078182 35 H 4.880567 2.763627 2.165413 1.093049 2.160093 36 H 8.138751 5.719292 5.869334 4.950118 5.679192 37 H 8.627290 6.511673 6.807061 6.303963 7.043402 38 H 10.116567 8.304755 8.554917 8.274618 8.861849 39 H 8.650836 7.269016 6.959429 7.081229 7.203145 40 H 6.859287 5.126745 4.640939 4.613299 4.772159 41 H 3.896889 3.818954 2.739077 3.875388 3.820022 42 H 5.345478 6.098429 5.430804 6.173394 6.108626 43 H 4.874333 5.044107 4.688132 5.085063 5.398923 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487137 3.722536 1.400320 26 C 3.861079 6.236534 5.759900 10.323066 6.779284 27 C 4.887446 7.253961 6.587900 10.602158 7.421271 28 C 6.137513 8.538924 7.937885 11.949950 8.802696 29 C 6.574840 8.974090 8.561760 12.972705 9.575967 30 C 5.854061 8.178070 7.946996 12.753226 9.093312 31 C 4.505958 6.812648 6.585397 11.492641 7.752477 32 H 6.796837 8.031604 7.134218 9.002376 7.239965 33 H 5.689147 7.595962 7.198525 11.306301 8.075346 34 H 2.495765 4.251787 3.235778 7.130273 3.835117 35 H 2.120691 4.258425 4.328404 9.804135 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817968 2.735477 2.724586 4.588732 2.160623 38 H 6.862044 5.069064 4.649682 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673537 3.405709 40 H 3.775725 4.026678 2.685354 4.598117 2.150420 41 H 4.926013 7.182858 6.340642 9.870754 6.988758 42 H 7.640074 10.040860 9.639958 13.998109 10.649514 43 H 6.487425 8.717776 8.630203 13.626595 9.850525 44 H 3.344546 5.071142 4.942033 9.817034 6.063121 45 H 2.570087 3.922085 3.504007 8.052594 4.427754 46 H 2.756714 4.791866 4.175191 8.555653 5.069999 47 H 2.695436 4.495001 4.396463 9.427650 5.581932 48 H 3.437629 5.711864 5.399784 10.230806 6.521908 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039266 9.088214 9.051434 7.958900 6.743575 27 C 8.741860 9.660659 9.427674 8.221709 7.128734 28 C 10.123735 11.046648 10.796259 9.572095 8.499422 29 C 10.855950 11.877910 11.756393 10.590665 9.437922 30 C 10.305152 11.424352 11.464031 10.394454 9.156279 31 C 8.941876 10.082104 10.177185 9.156383 7.889049 32 H 8.037857 8.492129 8.202375 7.416418 6.900897 33 H 9.087120 10.060647 10.124558 9.229528 8.163873 34 H 5.159281 6.045113 5.876336 4.760264 3.578618 35 H 6.797742 8.069429 8.394876 7.546076 6.169952 36 H 2.925081 4.245386 5.260858 5.279032 4.282778 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330692 9.134854 8.768145 7.507080 6.515307 42 H 11.935338 12.947751 12.800225 11.615187 10.482592 43 H 11.012034 12.183271 12.308773 11.288451 10.018298 44 H 7.008966 8.169715 8.489822 7.733228 6.498553 45 H 5.362462 6.454196 6.740731 6.028563 4.845886 46 H 6.426905 7.412579 7.281971 6.126573 4.895094 47 H 6.781607 7.935107 8.076622 7.110937 5.798684 48 H 7.826556 8.927481 8.917213 7.806507 6.524556 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538764 5.469489 6.254180 7.026252 7.080648 33 H 3.040259 3.527256 3.895284 3.877554 3.430225 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064977 36 H 7.287529 8.327889 9.606348 10.008034 9.165500 37 H 8.326426 9.167704 10.531450 11.147437 10.472954 38 H 10.061836 10.679250 12.065392 12.865171 12.364991 39 H 8.196427 8.277192 9.579708 10.692813 10.636772 40 H 5.934627 6.204057 7.555321 8.545890 8.357353 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471223 5.688211 6.113001 5.416575 46 H 3.348271 3.695836 4.802790 5.519158 5.292181 47 H 4.008166 4.731923 5.658273 5.991891 5.437159 48 H 2.668164 3.178419 3.940008 4.283141 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974549 4.164679 0.000000 34 H 4.434888 4.950607 4.913423 0.000000 35 H 2.795594 7.125432 4.725421 3.519429 0.000000 36 H 7.804272 8.852314 8.521414 5.292210 5.201298 37 H 9.091317 8.502471 9.252833 5.688022 6.804479 38 H 11.009248 9.259735 10.901132 7.068918 8.938569 39 H 9.471127 7.452632 9.514652 5.040304 8.089229 40 H 7.146262 6.508775 7.576443 2.788266 5.628600 41 H 3.371775 5.127280 4.112860 3.184807 4.515876 42 H 3.388295 7.785683 4.639516 6.936893 6.027647 43 H 2.134419 7.874713 3.947429 6.557148 4.532981 44 H 2.797409 5.164552 2.698689 3.628766 2.582694 45 H 4.098317 4.601373 3.800510 2.523080 3.094025 46 H 4.289815 7.314885 6.172591 2.630117 3.062831 47 H 4.443120 8.542947 6.760333 3.901390 2.515377 48 H 3.113497 7.776573 5.645933 3.730016 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293388 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959514 2.479668 0.000000 41 H 8.259629 8.869281 10.176450 7.457798 5.543091 42 H 11.070242 12.230533 13.939310 11.678438 9.571268 43 H 9.653213 11.094013 13.090608 11.585116 9.263788 44 H 5.957527 7.007666 8.972108 8.262003 6.071066 45 H 4.828199 5.471327 7.275495 6.600907 4.537674 46 H 5.804935 6.862509 8.440007 6.354723 4.010043 47 H 5.388603 6.970179 8.868776 7.527620 5.132670 48 H 6.710718 8.106136 9.919343 8.072257 5.681544 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524319 6.482464 6.128961 4.755612 4.375894 47 H 4.897003 6.912707 6.021865 4.917778 4.847730 48 H 3.518099 5.185989 4.624883 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118949452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000003 -0.000006 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1632 132. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000194 -0.000003210 -0.000001431 2 9 -0.000001058 -0.000001366 -0.000000304 3 9 0.000001244 0.000003283 0.000001055 4 8 0.000000461 0.000000924 0.000000355 5 7 -0.000002377 0.000000817 0.000000977 6 7 -0.000002251 0.000001604 0.000001559 7 7 -0.000003280 0.000002478 0.000002190 8 7 0.000000681 -0.000001045 -0.000000813 9 7 0.000001229 0.000001179 0.000000126 10 6 -0.000002691 0.000002363 0.000001682 11 6 -0.000002579 0.000001298 0.000001327 12 6 -0.000001467 -0.000000327 0.000000325 13 6 -0.000000098 0.000000028 0.000000063 14 6 0.000000652 -0.000001158 -0.000000648 15 6 0.000002046 -0.000000916 -0.000001026 16 6 0.000000293 -0.000001638 -0.000000924 17 6 0.000000020 -0.000002894 -0.000001269 18 6 0.000000395 -0.000001675 -0.000000834 19 6 0.000001149 0.000000707 0.000000026 20 6 0.000000595 -0.000001080 -0.000000602 21 6 0.000000116 -0.000001628 -0.000000704 22 6 0.000000256 -0.000001056 -0.000000543 23 6 0.000000879 0.000000118 -0.000000208 24 6 0.000001381 0.000000703 -0.000000229 25 6 0.000001332 0.000000037 -0.000000369 26 6 0.000000112 0.000000504 0.000000132 27 6 0.000000551 0.000001701 0.000000615 28 6 0.000000711 0.000002100 0.000000701 29 6 0.000000188 0.000001423 0.000000548 30 6 -0.000000394 0.000000203 0.000000206 31 6 -0.000000347 -0.000000298 0.000000033 32 1 -0.000003090 0.000003182 0.000002356 33 1 -0.000002741 0.000000945 0.000001286 34 1 0.000000562 0.000000650 0.000000027 35 1 0.000000184 -0.000001933 -0.000000869 36 1 -0.000000021 -0.000003688 -0.000001570 37 1 -0.000000411 -0.000002542 -0.000001008 38 1 -0.000000092 -0.000001528 -0.000000650 39 1 0.000001927 0.000001595 0.000000126 40 1 0.000001605 0.000000566 -0.000000258 41 1 0.000000997 0.000002296 0.000000698 42 1 0.000000283 0.000001776 0.000000687 43 1 -0.000000794 -0.000000392 0.000000059 44 1 -0.000001973 -0.000000988 0.000000212 45 1 -0.000001649 -0.000000617 0.000000219 46 1 0.000002506 -0.000000167 -0.000000852 47 1 0.000002558 -0.000001721 -0.000001542 48 1 0.000002208 -0.000000612 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000066 Search for a local minimum. Step number 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= 6.32D-11 DEPred=-3.33D-12 R=-1.90D+01 Trust test=-1.90D+01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.12998834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00001 -0.00001 2.15901 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.22660 -0.00000 0.00000 0.00002 0.00002 1.22661 D6 -0.89399 0.00000 0.00000 0.00002 0.00002 -0.89397 D7 -2.99176 -0.00000 0.00000 0.00002 0.00002 -2.99174 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 0.00000 -0.00001 -0.00001 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07847 D13 0.07125 0.00000 0.00000 0.00001 0.00001 0.07126 D14 -1.57554 -0.00000 0.00000 0.00000 0.00000 -1.57553 D15 2.56947 -0.00000 0.00000 0.00000 0.00000 2.56947 D16 0.51649 0.00000 0.00000 0.00001 0.00001 0.51650 D17 1.48811 -0.00000 0.00000 -0.00000 -0.00000 1.48811 D18 -0.65007 -0.00000 0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70304 0.00000 0.00000 -0.00000 -0.00000 -2.70305 D20 -0.00324 0.00000 0.00000 0.00001 0.00001 -0.00323 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00128 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00001 0.00001 0.00542 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00658 D27 -3.12776 -0.00000 0.00000 -0.00001 -0.00001 -3.12777 D28 0.01251 -0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14096 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.340125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.944629 6.662050 2 9 0 -2.015812 10.801268 2.890760 3 9 0 2.345754 9.537576 -0.061185 4 8 0 1.107313 8.410645 4.436706 5 7 0 1.135632 11.166856 5.059074 6 7 0 2.179988 10.896506 5.867482 7 7 0 2.709442 12.546116 4.417485 8 7 0 -0.482218 7.355786 6.490056 9 7 0 3.711445 4.228810 12.043194 10 6 0 3.096574 11.747767 5.447579 11 6 0 1.470229 12.146300 4.199438 12 6 0 -0.086486 10.391526 5.136532 13 6 0 -0.045268 9.172138 4.180294 14 6 0 -1.329629 8.305966 4.364292 15 6 0 -1.301506 7.077256 3.445367 16 6 0 -1.462136 7.859053 5.796983 17 6 0 -2.194844 7.254628 8.034005 18 6 0 -0.875709 7.013218 7.768942 19 6 0 2.937646 4.701810 11.323407 20 6 0 0.107758 6.425899 8.697056 21 6 0 -0.142593 6.375380 10.074520 22 6 0 0.779805 5.808002 10.939365 23 6 0 1.975769 5.288786 10.429592 24 6 0 2.242249 5.341729 9.057263 25 6 0 1.310306 5.908186 8.200317 26 6 0 0.058550 9.665425 2.742076 27 6 0 1.172727 9.356791 1.962743 28 6 0 1.261839 9.847917 0.669271 29 6 0 0.281024 10.645948 0.102853 30 6 0 -0.835392 10.960039 0.871429 31 6 0 -0.924256 10.467940 2.162698 32 1 0 4.075222 11.799020 5.903080 33 1 0 0.787065 12.529987 3.453946 34 1 0 0.981005 7.981528 5.302120 35 1 0 -2.195641 8.925344 4.117004 36 1 0 -2.751466 7.049438 8.936294 37 1 0 -1.056437 6.797193 10.478931 38 1 0 0.584972 5.771981 12.005130 39 1 0 3.171327 4.938385 8.670632 40 1 0 1.505927 5.946889 7.135013 41 1 0 1.964471 8.741316 2.369801 42 1 0 0.393647 11.009091 -0.911522 43 1 0 -1.635856 11.580327 0.485807 44 1 0 -0.933763 11.037849 4.901426 45 1 0 -0.172740 10.050793 6.169871 46 1 0 -0.412614 6.478405 3.654140 47 1 0 -2.188508 6.461714 3.609469 48 1 0 -1.281065 7.383850 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824975 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662369 4.225984 4.799451 0.000000 5 N 5.454537 3.842765 5.507813 2.825747 0.000000 6 N 5.983009 5.145356 6.084674 3.062231 1.348069 7 N 7.641310 5.263403 5.407593 4.435009 2.188806 8 N 2.555611 5.213270 7.461661 2.802781 4.380571 9 N 9.344181 12.639846 13.287742 9.062444 10.175913 10 C 7.256624 5.793935 5.982905 4.014400 2.081751 11 C 6.585819 3.959070 5.071971 3.760735 1.345452 12 C 4.073019 2.988926 5.801835 2.416362 1.449382 13 C 4.022400 2.863566 4.882691 1.405013 2.479048 14 C 2.842274 2.978032 5.883039 2.440264 3.839912 15 C 3.722945 3.832243 5.625974 2.926275 5.026780 16 C 1.734530 4.172447 7.185791 2.959167 4.270183 17 C 1.717148 6.250094 9.558294 5.018085 5.936987 18 C 2.539682 6.280590 8.835219 4.121768 5.351784 19 C 8.189204 11.526043 12.383210 8.033195 9.180737 20 C 3.984724 7.574066 9.560226 4.805091 6.063671 21 C 4.697107 8.643138 10.905222 6.122868 7.053141 22 C 6.072069 9.875638 11.720667 7.011818 7.963778 23 C 6.755769 10.156484 11.324553 6.812848 8.006247 24 C 6.293482 9.271645 10.038024 5.661790 7.151379 25 C 4.977496 7.949636 9.082788 4.524187 6.127930 26 C 5.240016 2.369647 3.620210 2.355026 2.963593 27 C 6.417387 3.621397 2.346265 2.649522 3.586778 28 C 7.575362 4.072701 1.343409 4.035245 4.585401 29 C 7.800295 3.615523 2.349150 4.945869 5.056267 30 C 6.866672 2.344419 3.607334 4.794238 4.632935 31 C 5.546909 1.353765 4.062536 3.678431 3.622239 32 H 8.060428 6.868062 6.608906 4.737068 3.123005 33 H 6.736562 3.340923 4.872390 4.247041 2.134494 34 H 4.172149 4.769330 5.748814 0.974185 3.198327 35 H 2.833385 2.248356 6.201319 3.358069 4.124228 36 H 2.453232 7.153034 10.636123 6.081887 6.862616 37 H 4.418212 8.633270 11.409586 6.617668 7.298902 38 H 6.771839 10.729844 12.762289 8.032212 8.812241 39 H 7.120621 9.730710 9.903471 5.851740 7.482062 40 H 4.918025 7.347199 8.086013 3.675574 5.629804 41 H 6.583250 4.511924 2.586329 2.261893 3.715159 42 H 8.832766 4.506222 2.588271 5.988722 6.018592 43 H 7.288751 2.556384 4.508353 5.760336 5.363476 44 H 4.097079 2.295556 6.134620 3.359190 2.079397 45 H 3.530487 3.835712 6.740345 2.707856 2.047267 46 H 4.207419 4.673343 5.547140 2.579950 5.133467 47 H 3.480991 4.402057 6.595010 3.917281 5.940507 48 H 4.618757 3.530188 4.882200 3.304292 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473438 6.435975 0.000000 9 N 9.216450 11.328416 7.629032 0.000000 10 C 1.319505 1.359532 5.760557 10.020724 0.000000 11 C 2.201843 1.320244 5.657562 11.368122 2.088464 12 C 2.434378 3.602290 3.347290 10.005265 3.473904 13 C 3.282044 4.362157 2.970700 10.018711 4.255707 14 C 4.613880 5.856261 2.477865 10.049933 5.710585 15 C 5.707373 6.851360 3.165271 10.352099 6.720538 16 C 4.743012 6.424455 1.301486 8.885930 6.002167 17 C 6.090670 8.070383 2.308051 7.753284 7.407902 18 C 5.294598 7.395846 1.381209 6.860331 6.601796 19 C 8.289477 10.453562 6.488478 1.157837 9.175844 20 C 5.682161 7.908257 2.466498 5.386130 6.914795 21 C 6.598040 8.843875 3.731612 4.830843 7.795083 22 C 7.319658 9.573954 4.876956 3.508105 8.414746 23 C 7.231949 9.452647 5.082730 2.596118 8.233777 24 C 6.405789 8.581899 4.250847 3.508975 7.402500 25 C 5.575106 7.767207 2.869440 4.832543 6.698434 26 C 3.972936 4.258240 4.435562 11.375905 4.570064 27 C 4.316513 4.308021 5.219140 11.591237 4.643494 28 C 5.381815 4.839931 6.567647 12.920567 5.459662 29 C 6.074520 5.303198 7.225238 13.982817 6.140638 30 C 5.835846 5.258897 6.684634 13.812729 6.084573 31 C 4.852363 4.754644 5.348544 12.571423 5.347474 32 H 2.099454 2.151859 6.391958 9.754045 1.080675 33 H 3.230116 2.150396 6.131998 12.297834 3.149647 34 H 3.202233 4.960397 1.985892 8.184147 4.322192 35 H 5.108403 6.104106 3.321250 10.944203 6.143618 36 H 6.966835 8.969650 3.350734 7.705711 8.273150 37 H 6.967373 9.163683 4.068523 5.637039 8.189639 38 H 8.153255 10.391084 5.836384 3.486783 9.220609 39 H 6.658799 8.728125 4.893581 3.488467 7.534012 40 H 5.153611 7.237624 2.520651 5.648570 6.247221 41 H 4.114008 4.384574 4.988234 10.816153 4.448946 42 H 7.011318 6.010297 8.300429 14.993487 6.949074 43 H 6.632549 5.939062 7.431597 14.704136 6.858799 44 H 3.263232 3.972658 4.035495 10.906228 4.128666 45 H 2.518333 4.195767 2.731549 9.136646 3.753644 46 H 5.580331 6.866371 2.969353 9.614820 6.580046 47 H 6.621916 7.852564 3.465338 10.531999 7.697604 48 H 6.029981 6.830431 4.170205 11.310398 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550839 1.534582 0.000000 16 C 5.434280 2.956692 2.519005 1.506616 2.483366 17 C 7.215617 4.762421 4.811300 3.914167 4.678153 18 C 6.677823 4.354931 4.269539 3.669997 4.344963 19 C 10.407914 8.932842 8.938997 8.923500 9.256169 20 C 7.403234 5.333034 5.288325 4.936960 5.476360 21 C 8.391740 6.365241 6.524816 6.143526 6.766194 22 C 9.277787 7.445269 7.594946 7.343100 7.880538 23 C 9.278787 7.635924 7.630121 7.537699 7.919505 24 C 8.396229 6.804086 6.609810 6.600681 6.860294 25 C 7.412603 5.606973 5.352714 5.237719 5.549580 26 C 3.204916 2.506328 1.524002 2.531156 3.007156 27 C 3.587851 3.567805 2.536758 3.624011 3.676449 28 C 4.217590 4.697863 3.806900 4.769329 4.685510 29 C 4.521866 5.053486 4.347886 5.121482 5.139296 30 C 4.218856 4.367513 3.843108 4.414574 4.681711 31 C 3.563532 3.090532 2.553903 3.112150 3.644763 32 H 3.131930 4.459646 5.181402 6.616774 7.566016 33 H 1.081521 2.857832 3.534899 4.811598 5.839048 34 H 4.335963 2.641032 1.931135 2.514719 3.078164 35 H 4.880569 2.763632 2.165414 1.093049 2.160093 36 H 8.138705 5.719254 5.869319 4.950120 5.679212 37 H 8.627226 6.511625 6.807030 6.303954 7.043403 38 H 10.116544 8.304739 8.554901 8.274611 8.861833 39 H 8.650974 7.269110 6.959474 7.081227 7.203082 40 H 6.859415 5.126842 4.640991 4.613298 4.772096 41 H 3.896891 3.818955 2.739077 3.875386 3.820018 42 H 5.345483 6.098432 5.430804 6.173393 6.108629 43 H 4.874335 5.044109 4.688132 5.085062 5.398929 44 H 2.738728 1.091277 2.188682 2.812189 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187953 46 H 5.997290 4.197185 2.769112 2.164535 1.091942 47 H 6.785937 4.711035 3.502245 2.169954 1.092060 48 H 5.787806 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501997 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539749 4.939032 3.765012 2.455297 2.420997 25 C 4.155518 3.758543 2.487136 3.722535 1.400321 26 C 3.861077 6.236525 5.759898 10.323076 6.779287 27 C 4.887445 7.253954 6.587896 10.602161 7.421270 28 C 6.137511 8.538918 7.937881 11.949952 8.802695 29 C 6.574838 8.974082 8.561757 12.972712 9.575967 30 C 5.854058 8.178061 7.946993 12.753238 9.093315 31 C 4.505955 6.812637 6.585396 11.492656 7.752482 32 H 6.796832 8.031567 7.134218 9.002467 7.239992 33 H 5.689143 7.595930 7.198525 11.306360 8.075367 34 H 2.495762 4.251776 3.235772 7.130280 3.835118 35 H 2.120692 4.258426 4.328405 9.804137 5.703485 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817964 2.735485 2.724587 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405686 39 H 6.185236 5.879291 4.636430 2.673536 3.405709 40 H 3.775724 4.026671 2.685352 4.598118 2.150419 41 H 4.926012 7.182851 6.340636 9.870752 6.988755 42 H 7.640072 10.040853 9.639954 13.998114 10.649514 43 H 6.487422 8.717766 8.630201 13.626610 9.850529 44 H 3.344539 5.071108 4.942031 9.817078 6.063138 45 H 2.570080 3.922046 3.504006 8.052643 4.427776 46 H 2.756712 4.791877 4.175174 8.555594 5.069965 47 H 2.695439 4.495027 4.396454 9.427595 5.581904 48 H 3.437629 5.711877 5.399774 10.230761 6.521885 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039253 9.088205 9.051442 7.958924 6.743599 27 C 8.741842 9.660644 9.427676 8.221728 7.128754 28 C 10.123717 11.046633 10.796260 9.572113 8.499440 29 C 10.855936 11.877900 11.756398 10.590685 9.437941 30 C 10.305142 11.424346 11.464040 10.394477 9.156301 31 C 8.941866 10.082100 10.177196 9.156409 7.889073 32 H 8.037832 8.492128 8.202448 7.416553 6.901013 33 H 9.087104 10.060649 10.124607 9.229614 8.163950 34 H 5.159262 6.045100 5.876341 4.760291 3.578650 35 H 6.797743 8.069431 8.394878 7.546080 6.169955 36 H 2.925086 4.245389 5.260854 5.279024 4.282769 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150606 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330670 9.134835 8.768143 7.507097 6.515326 42 H 11.935323 12.947740 12.800229 11.615205 10.482610 43 H 11.012026 12.183269 12.308785 11.288475 10.018319 44 H 7.008956 8.169720 8.489860 7.733292 6.498613 45 H 5.362449 6.454200 6.740774 6.028640 4.845961 46 H 6.426881 7.412545 7.281918 6.126506 4.895031 47 H 6.781600 7.935086 8.076574 7.110867 5.798618 48 H 7.826541 8.927457 8.917173 7.806457 6.524511 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469480 6.254172 7.026247 7.080644 33 H 3.040265 3.527265 3.895295 3.877564 3.430233 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064975 36 H 7.287518 8.327880 9.606341 10.008025 9.165489 37 H 8.326396 9.167670 10.531418 11.147408 10.472929 38 H 10.061819 10.679226 12.065368 12.865152 12.364978 39 H 8.196466 8.277227 9.579740 10.692846 10.636808 40 H 5.934670 6.204098 7.555357 8.545924 8.357388 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987370 4.914035 4.965441 4.031949 45 H 3.457134 4.471224 5.688213 6.113004 5.416578 46 H 3.348276 3.695840 4.802796 5.519165 5.292189 47 H 4.008167 4.731922 5.658272 5.991891 5.437161 48 H 2.668165 3.178415 3.940005 4.283143 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974555 4.164678 0.000000 34 H 4.434889 4.950613 4.913435 0.000000 35 H 2.795592 7.125433 4.725424 3.519427 0.000000 36 H 7.804259 8.852264 8.521371 5.292198 5.201300 37 H 9.091292 8.502389 9.252775 5.687987 6.804478 38 H 11.009236 9.259701 10.901112 7.068896 8.938570 39 H 9.471166 7.452830 9.514775 5.040347 8.089234 40 H 7.146301 6.508945 7.576556 2.788332 5.628603 41 H 3.371774 5.127268 4.112868 3.184804 4.515873 42 H 3.388295 7.785677 4.639527 6.936892 6.027644 43 H 2.134418 7.874711 3.947436 6.557148 4.532978 44 H 2.797413 5.164554 2.698690 3.628772 2.582699 45 H 4.098319 4.601375 3.800510 2.523089 3.094030 46 H 4.289821 7.314871 6.172597 2.630094 3.062831 47 H 4.443122 8.542939 6.760338 3.901374 2.515376 48 H 3.113504 7.776561 5.645941 3.729998 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305749 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293378 4.959749 4.301511 0.000000 40 H 4.752434 4.297734 4.959515 2.479670 0.000000 41 H 8.259622 8.869244 10.176421 7.457832 5.543134 42 H 11.070234 12.230505 13.939291 11.678469 9.571300 43 H 9.653200 11.093991 13.090598 11.585152 9.263820 44 H 5.957485 7.007622 8.972097 8.262090 6.071150 45 H 4.828153 5.471274 7.275481 6.601008 4.537781 46 H 5.804952 6.862500 8.439979 6.354643 4.009961 47 H 5.388637 6.970196 8.868768 7.527531 5.132578 48 H 6.710737 8.106134 9.919325 8.072196 5.681486 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962652 4.503878 0.000000 45 H 4.552245 7.168351 6.065374 1.778309 0.000000 46 H 3.524320 6.482472 6.128969 4.755612 4.375888 47 H 4.896999 6.912708 6.021868 4.917779 4.847728 48 H 3.518091 5.185992 4.624892 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116383426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000021 0.000023 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000047 -0.000003270 -0.000001508 2 9 -0.000000939 -0.000001442 -0.000000272 3 9 0.000001291 0.000003262 0.000001024 4 8 0.000000568 0.000001011 0.000000066 5 7 -0.000001851 0.000000849 0.000001071 6 7 -0.000002133 0.000001075 0.000000868 7 7 -0.000002900 0.000001909 0.000001536 8 7 0.000000437 -0.000000957 -0.000000421 9 7 0.000001198 0.000001243 0.000000141 10 6 -0.000003264 0.000003016 0.000002627 11 6 -0.000002843 0.000001630 0.000001644 12 6 -0.000001836 -0.000000331 0.000000395 13 6 0.000000031 0.000000110 -0.000000184 14 6 0.000000499 -0.000001264 -0.000000707 15 6 0.000002140 -0.000000861 -0.000001035 16 6 0.000000605 -0.000001651 -0.000000978 17 6 0.000000306 -0.000002937 -0.000001488 18 6 0.000000467 -0.000001838 -0.000000604 19 6 0.000001259 0.000000617 0.000000090 20 6 0.000000707 -0.000001088 -0.000000782 21 6 0.000000142 -0.000001741 -0.000000901 22 6 0.000000308 -0.000001104 -0.000000597 23 6 0.000000841 0.000000164 -0.000000420 24 6 0.000001493 0.000000652 0.000000092 25 6 0.000000977 0.000000312 -0.000000238 26 6 -0.000000085 0.000000473 0.000000357 27 6 0.000000702 0.000001719 0.000000433 28 6 0.000000616 0.000002122 0.000000886 29 6 0.000000257 0.000001353 0.000000502 30 6 -0.000000357 0.000000224 0.000000166 31 6 -0.000000516 -0.000000130 0.000000214 32 1 -0.000003055 0.000003187 0.000002284 33 1 -0.000002796 0.000000868 0.000001234 34 1 0.000000542 0.000000541 0.000000273 35 1 0.000000143 -0.000001757 -0.000000876 36 1 -0.000000058 -0.000003604 -0.000001646 37 1 -0.000000425 -0.000002630 -0.000001007 38 1 -0.000000090 -0.000001575 -0.000000647 39 1 0.000001903 0.000001668 0.000000147 40 1 0.000001649 0.000000581 -0.000000237 41 1 0.000001027 0.000002265 0.000000662 42 1 0.000000250 0.000001780 0.000000708 43 1 -0.000000739 -0.000000399 0.000000044 44 1 -0.000002041 -0.000000909 0.000000127 45 1 -0.000001527 -0.000000635 0.000000234 46 1 0.000002485 -0.000000182 -0.000000842 47 1 0.000002490 -0.000001747 -0.000001531 48 1 0.000002167 -0.000000581 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003604 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000087 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -5.91D-12 DEPred=-4.34D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.39102531D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495714D-03 Quartic linear search produced a step of -0.46352. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.915995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.944606 6.662042 2 9 0 -2.015808 10.801278 2.890771 3 9 0 2.345743 9.537574 -0.061192 4 8 0 1.107309 8.410631 4.436698 5 7 0 1.135647 11.166842 5.059071 6 7 0 2.180004 10.896488 5.867476 7 7 0 2.709460 12.546098 4.417481 8 7 0 -0.482220 7.355790 6.490057 9 7 0 3.711454 4.228845 12.043207 10 6 0 3.096590 11.747748 5.447576 11 6 0 1.470245 12.146287 4.199436 12 6 0 -0.086475 10.391519 5.136533 13 6 0 -0.045268 9.172133 4.180292 14 6 0 -1.329634 8.305969 4.364293 15 6 0 -1.301525 7.077263 3.445362 16 6 0 -1.462139 7.859051 5.796982 17 6 0 -2.194852 7.254606 8.033998 18 6 0 -0.875714 7.013211 7.768940 19 6 0 2.937652 4.701837 11.323417 20 6 0 0.107756 6.425900 8.697056 21 6 0 -0.142610 6.375355 10.074517 22 6 0 0.779790 5.807985 10.939365 23 6 0 1.975773 5.288803 10.429599 24 6 0 2.242268 5.341772 9.057273 25 6 0 1.310322 5.908221 8.200325 26 6 0 0.058547 9.665423 2.742076 27 6 0 1.172721 9.356787 1.962738 28 6 0 1.261833 9.847918 0.669268 29 6 0 0.281020 10.645956 0.102856 30 6 0 -0.835392 10.960050 0.871436 31 6 0 -0.924255 10.467947 2.162704 32 1 0 4.075239 11.798998 5.903074 33 1 0 0.787081 12.529976 3.453945 34 1 0 0.981004 7.981519 5.302115 35 1 0 -2.195642 8.925354 4.117011 36 1 0 -2.751477 7.049409 8.936283 37 1 0 -1.056469 6.797140 10.478924 38 1 0 0.584946 5.771943 12.005127 39 1 0 3.171359 4.938455 8.670647 40 1 0 1.505955 5.946944 7.135024 41 1 0 1.964463 8.741307 2.369791 42 1 0 0.393642 11.009102 -0.911518 43 1 0 -1.635854 11.580344 0.485818 44 1 0 -0.933749 11.037847 4.901431 45 1 0 -0.172727 10.050785 6.169871 46 1 0 -0.412637 6.478404 3.654128 47 1 0 -2.188531 6.461726 3.609466 48 1 0 -1.281086 7.383861 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824983 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662374 4.225984 4.799451 0.000000 5 N 5.454559 3.842763 5.507807 2.825747 0.000000 6 N 5.983031 5.145354 6.084671 3.062234 1.348069 7 N 7.641331 5.263401 5.407589 4.435013 2.188806 8 N 2.555611 5.213266 7.461664 2.802781 4.380563 9 N 9.344183 12.639837 13.287747 9.062444 10.175890 10 C 7.256646 5.793934 5.982906 4.014407 2.081751 11 C 6.585839 3.959068 5.071965 3.760736 1.345452 12 C 4.073039 2.988925 5.801832 2.416362 1.449382 13 C 4.022408 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978030 5.883041 2.440264 3.839912 15 C 3.722931 3.832239 5.625977 2.926277 5.026780 16 C 1.734530 4.172447 7.185792 2.959168 4.270186 17 C 1.717148 6.250097 9.558297 5.018090 5.937003 18 C 2.539682 6.280589 8.835223 4.121771 5.351786 19 C 8.189205 11.526034 12.383216 8.033194 9.180716 20 C 3.984725 7.574061 9.560230 4.805093 6.063664 21 C 4.697107 8.643140 10.905234 6.122879 7.053155 22 C 6.072069 9.875637 11.720678 7.011827 7.963783 23 C 6.755771 10.156477 11.324558 6.812848 8.006230 24 C 6.293484 9.271632 10.038021 5.661779 7.151340 25 C 4.977498 7.949623 9.082783 4.524175 6.127894 26 C 5.240022 2.369646 3.620210 2.355026 2.963591 27 C 6.417390 3.621397 2.346265 2.649522 3.586775 28 C 7.575366 4.072701 1.343409 4.035244 4.585395 29 C 7.800299 3.615524 2.349150 4.945869 5.056262 30 C 6.866676 2.344419 3.607334 4.794238 4.632930 31 C 5.546915 1.353764 4.062536 3.678430 3.622236 32 H 8.060451 6.868061 6.608908 4.737076 3.123005 33 H 6.736580 3.340920 4.872380 4.247040 2.134494 34 H 4.172155 4.769328 5.748815 0.974185 3.198322 35 H 2.833385 2.248354 6.201321 3.358069 4.124225 36 H 2.453231 7.153038 10.636126 6.081893 6.862636 37 H 4.418211 8.633280 11.409604 6.617687 7.298937 38 H 6.771838 10.729847 12.762305 8.032226 8.812258 39 H 7.120623 9.730691 9.903461 5.851721 7.482005 40 H 4.918028 7.347180 8.085999 3.675546 5.629746 41 H 6.583254 4.511924 2.586328 2.261894 3.715156 42 H 8.832769 4.506222 2.588272 5.988721 6.018587 43 H 7.288756 2.556385 4.508353 5.760336 5.363473 44 H 4.097101 2.295555 6.134617 3.359190 2.079397 45 H 3.530513 3.835712 6.740343 2.707856 2.047267 46 H 4.207406 4.673340 5.547142 2.579952 5.133468 47 H 3.480969 4.402052 6.595014 3.917283 5.940507 48 H 4.618744 3.530183 4.882205 3.304294 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473431 6.435968 0.000000 9 N 9.216423 11.328388 7.629034 0.000000 10 C 1.319505 1.359532 5.760551 10.020694 0.000000 11 C 2.201843 1.320244 5.657555 11.368098 2.088464 12 C 2.434378 3.602291 3.347282 10.005247 3.473905 13 C 3.282045 4.362158 2.970698 10.018707 4.255711 14 C 4.613882 5.856262 2.477867 10.049937 5.710588 15 C 5.707377 6.851362 3.165281 10.352119 6.720544 16 C 4.743015 6.424459 1.301486 8.885932 6.002172 17 C 6.090688 8.070400 2.308050 7.753286 7.407919 18 C 5.294602 7.395849 1.381209 6.860332 6.601801 19 C 8.289452 10.453538 6.488479 1.157837 9.175818 20 C 5.682155 7.908251 2.466498 5.386131 6.914790 21 C 6.598058 8.843892 3.731613 4.830843 7.795102 22 C 7.319667 9.573963 4.876957 3.508105 8.414755 23 C 7.231929 9.452628 5.082731 2.596118 8.233757 24 C 6.405743 8.581856 4.250847 3.508976 7.402453 25 C 5.575064 7.767168 2.869439 4.832544 6.698393 26 C 3.972936 4.258239 4.435561 11.375902 4.570067 27 C 4.316512 4.308020 5.219142 11.591238 4.643497 28 C 5.381812 4.839927 6.567649 12.920569 5.459662 29 C 6.074517 5.303193 7.225238 13.982817 6.140637 30 C 5.835843 5.258893 6.684633 13.812726 6.084571 31 C 4.852361 4.754641 5.348542 12.571417 5.347474 32 H 2.099454 2.151859 6.391954 9.754014 1.080675 33 H 3.230116 2.150396 6.131990 12.297811 3.149647 34 H 3.202230 4.960394 1.985893 8.184146 4.322193 35 H 5.108402 6.104105 3.321249 10.944202 6.143618 36 H 6.966857 8.969671 3.350734 7.705714 8.273172 37 H 6.967414 9.163724 4.068526 5.637039 8.189682 38 H 8.153277 10.391107 5.836386 3.486783 9.220634 39 H 6.658731 8.728058 4.893580 3.488468 7.533940 40 H 5.153542 7.237561 2.520649 5.648570 6.247154 41 H 4.114008 4.384574 4.988237 10.816157 4.448951 42 H 7.011314 6.010291 8.300430 14.993487 6.949072 43 H 6.632546 5.939057 7.431595 14.704130 6.858796 44 H 3.263232 3.972657 4.035487 10.906208 4.128664 45 H 2.518332 4.195766 2.731539 9.136625 3.753642 46 H 5.580337 6.866375 2.969368 9.614847 6.580055 47 H 6.621919 7.852565 3.465351 10.532026 7.697609 48 H 6.029983 6.830431 4.170214 11.310419 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956694 2.519006 1.506616 2.483365 17 C 7.215632 4.762434 4.811306 3.914166 4.678147 18 C 6.677825 4.354932 4.269541 3.669999 4.344968 19 C 10.407892 8.932825 8.938993 8.923504 9.256188 20 C 7.403228 5.333028 5.288324 4.936962 5.476371 21 C 8.391754 6.365251 6.524824 6.143530 6.766199 22 C 9.277793 7.445271 7.594951 7.343104 7.880547 23 C 9.278770 7.635910 7.630117 7.537701 7.919522 24 C 8.396191 6.804057 6.609798 6.600683 6.860316 25 C 7.412567 5.606944 5.352701 5.237720 5.549601 26 C 3.204914 2.506327 1.524001 2.531156 3.007155 27 C 3.587848 3.567804 2.536758 3.624012 3.676451 28 C 4.217585 4.697860 3.806900 4.769330 4.685512 29 C 4.521860 5.053484 4.347885 5.121483 5.139296 30 C 4.218851 4.367511 3.843107 4.414574 4.681710 31 C 3.563529 3.090530 2.553902 3.112149 3.644761 32 H 3.131930 4.459647 5.181407 6.616778 7.566023 33 H 1.081521 2.857832 3.534897 4.811595 5.839043 34 H 4.335960 2.641028 1.931134 2.514722 3.078172 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138724 5.719269 5.869325 4.950119 5.679204 37 H 8.627261 6.511651 6.807046 6.303959 7.043402 38 H 10.116562 8.304750 8.554911 8.274615 8.861840 39 H 8.650916 7.269068 6.959454 7.081227 7.203110 40 H 6.859359 5.126797 4.640967 4.613298 4.772124 41 H 3.896889 3.818954 2.739077 3.875388 3.820022 42 H 5.345476 6.098430 5.430804 6.173394 6.108629 43 H 4.874330 5.044108 4.688131 5.085062 5.398927 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997291 4.197187 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236528 5.759899 10.323074 6.779287 27 C 4.887446 7.253958 6.587899 10.602163 7.421273 28 C 6.137512 8.538921 7.937884 11.949954 8.802697 29 C 6.574839 8.974085 8.561759 12.972711 9.575968 30 C 5.854059 8.178064 7.946995 12.753235 9.093315 31 C 4.505956 6.812640 6.585396 11.492651 7.752480 32 H 6.796837 8.031586 7.134223 9.002439 7.239988 33 H 5.689144 7.595942 7.198525 11.306340 8.075360 34 H 2.495764 4.251782 3.235776 7.130279 3.835119 35 H 2.120691 4.258425 4.328405 9.804137 5.703484 36 H 3.489001 1.079841 2.209635 6.601189 2.936189 37 H 4.817967 2.735481 2.724586 4.588733 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026675 2.685353 4.598118 2.150419 41 H 4.926014 7.182856 6.340641 9.870756 6.988759 42 H 7.640073 10.040856 9.639957 13.998115 10.649515 43 H 6.487423 8.717769 8.630201 13.626605 9.850527 44 H 3.344541 5.071121 4.942031 9.817061 6.063131 45 H 2.570084 3.922063 3.504008 8.052623 4.427768 46 H 2.756712 4.791872 4.175181 8.555619 5.069979 47 H 2.695438 4.495017 4.396459 9.427620 5.581917 48 H 3.437629 5.711872 5.399778 10.230780 6.521895 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039261 9.088211 9.051440 7.958914 6.743589 27 C 8.741853 9.660653 9.427678 8.221721 7.128746 28 C 10.123727 11.046643 10.796262 9.572107 8.499434 29 C 10.855944 11.877907 11.756398 10.590677 9.437934 30 C 10.305148 11.424350 11.464038 10.394468 9.156291 31 C 8.941872 10.082103 10.177192 9.156398 7.889062 32 H 8.037853 8.492140 8.202427 7.416503 6.900969 33 H 9.087115 10.060653 10.124590 9.229579 8.163917 34 H 5.159273 6.045108 5.876341 4.760280 3.578636 35 H 6.797743 8.069430 8.394878 7.546078 6.169954 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134847 8.768147 7.507092 6.515320 42 H 11.935332 12.947747 12.800230 11.615199 10.482603 43 H 11.012031 12.183271 12.308781 11.288465 10.018310 44 H 7.008962 8.169720 8.489844 7.733264 6.498586 45 H 5.362458 6.454202 6.740757 6.028606 4.845927 46 H 6.426891 7.412559 7.281940 6.126535 4.895059 47 H 6.781603 7.935095 8.076595 7.110899 5.798649 48 H 7.826547 8.927467 8.917190 7.806478 6.524530 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254174 7.026246 7.080643 33 H 3.040260 3.527258 3.895285 3.877554 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969123 5.020734 4.064975 36 H 7.287522 8.327884 9.606344 10.008028 9.165492 37 H 8.326412 9.167688 10.531435 11.147424 10.472942 38 H 10.061829 10.679239 12.065382 12.865163 12.364986 39 H 8.196449 8.277213 9.579727 10.692833 10.636792 40 H 5.934650 6.204080 7.555342 8.545909 8.357372 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113002 5.416576 46 H 3.348275 3.695842 4.802797 5.519165 5.292187 47 H 4.008167 4.731924 5.658274 5.991892 5.437160 48 H 2.668165 3.178418 3.940008 4.283144 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950615 4.913430 0.000000 35 H 2.795592 7.125433 4.725420 3.519428 0.000000 36 H 7.804263 8.852288 8.521388 5.292204 5.201299 37 H 9.091305 8.502436 9.252806 5.688005 6.804480 38 H 11.009243 9.259729 10.901128 7.068908 8.938571 39 H 9.471149 7.452751 9.514723 5.040328 8.089232 40 H 7.146283 6.508875 7.576505 2.788302 5.628601 41 H 3.371775 5.127274 4.112862 3.184806 4.515875 42 H 3.388295 7.785676 4.639517 6.936893 6.027645 43 H 2.134419 7.874709 3.947428 6.557148 4.532978 44 H 2.797411 5.164552 2.698689 3.628769 2.582696 45 H 4.098318 4.601374 3.800510 2.523085 3.094029 46 H 4.289820 7.314882 6.172594 2.630104 3.062831 47 H 4.443120 8.542946 6.760333 3.901382 2.515376 48 H 3.113501 7.776567 5.645935 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869264 10.176438 7.457819 5.543116 42 H 11.070236 12.230520 13.939302 11.678457 9.571286 43 H 9.653204 11.094002 13.090605 11.585137 9.263805 44 H 5.957500 7.007645 8.972105 8.262051 6.071111 45 H 4.828173 5.471302 7.275491 6.600963 4.537731 46 H 5.804945 6.862503 8.439991 6.354678 4.009998 47 H 5.388623 6.970188 8.868771 7.527571 5.132620 48 H 6.710729 8.106134 9.919333 8.072222 5.681512 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552244 7.168348 6.065372 1.778310 0.000000 46 H 3.524323 6.482471 6.128967 4.755612 4.375892 47 H 4.897003 6.912708 6.021866 4.917777 4.847730 48 H 3.518096 5.185992 4.624889 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116863077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1361 734. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000019 -0.000003182 -0.000001437 2 9 -0.000001071 -0.000001364 -0.000000287 3 9 0.000001237 0.000003276 0.000001071 4 8 0.000000472 0.000000990 0.000000276 5 7 -0.000002146 0.000000824 0.000000952 6 7 -0.000002299 0.000001567 0.000001426 7 7 -0.000003220 0.000002452 0.000001962 8 7 0.000000582 -0.000001081 -0.000000587 9 7 0.000001300 0.000001134 0.000000193 10 6 -0.000002782 0.000002353 0.000001970 11 6 -0.000002730 0.000001334 0.000001411 12 6 -0.000001571 -0.000000262 0.000000349 13 6 -0.000000001 -0.000000026 0.000000041 14 6 0.000000595 -0.000001183 -0.000000721 15 6 0.000002060 -0.000000932 -0.000001063 16 6 0.000000523 -0.000001673 -0.000000851 17 6 0.000000213 -0.000002928 -0.000001330 18 6 0.000000459 -0.000001671 -0.000000909 19 6 0.000000809 0.000000916 -0.000000284 20 6 0.000000580 -0.000001055 -0.000000732 21 6 0.000000151 -0.000001664 -0.000000709 22 6 0.000000456 -0.000001137 -0.000000589 23 6 0.000001016 0.000000043 -0.000000137 24 6 0.000001368 0.000000665 0.000000030 25 6 0.000001278 0.000000079 -0.000000308 26 6 0.000000066 0.000000469 0.000000225 27 6 0.000000595 0.000001709 0.000000574 28 6 0.000000700 0.000002124 0.000000693 29 6 0.000000200 0.000001392 0.000000573 30 6 -0.000000388 0.000000213 0.000000179 31 6 -0.000000362 -0.000000245 0.000000003 32 1 -0.000003048 0.000003191 0.000002349 33 1 -0.000002731 0.000000918 0.000001291 34 1 0.000000544 0.000000620 0.000000080 35 1 0.000000155 -0.000001871 -0.000000860 36 1 -0.000000070 -0.000003651 -0.000001579 37 1 -0.000000424 -0.000002538 -0.000000996 38 1 -0.000000109 -0.000001501 -0.000000687 39 1 0.000001874 0.000001610 0.000000110 40 1 0.000001614 0.000000546 -0.000000242 41 1 0.000001007 0.000002287 0.000000691 42 1 0.000000270 0.000001772 0.000000697 43 1 -0.000000778 -0.000000405 0.000000058 44 1 -0.000001983 -0.000000983 0.000000215 45 1 -0.000001621 -0.000000641 0.000000189 46 1 0.000002501 -0.000000160 -0.000000839 47 1 0.000002540 -0.000001729 -0.000001535 48 1 0.000002188 -0.000000601 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000071 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -3.27D-11 DEPred=-2.92D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.12691808D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73893 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 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-0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02020 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.976362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963098 7.944661 6.662061 2 9 0 -2.015818 10.801254 2.890751 3 9 0 2.345766 9.537585 -0.061178 4 8 0 1.107320 8.410658 4.436713 5 7 0 1.135617 11.166871 5.059073 6 7 0 2.179973 10.896531 5.867484 7 7 0 2.709420 12.546139 4.417483 8 7 0 -0.482215 7.355779 6.490054 9 7 0 3.711432 4.228766 12.043182 10 6 0 3.096555 11.747796 5.447581 11 6 0 1.470210 12.146315 4.199434 12 6 0 -0.086495 10.391533 5.136529 13 6 0 -0.045266 9.172142 4.180295 14 6 0 -1.329622 8.305962 4.364292 15 6 0 -1.301485 7.077247 3.445373 16 6 0 -1.462129 7.859056 5.796984 17 6 0 -2.194833 7.254658 8.034016 18 6 0 -0.875703 7.013226 7.768945 19 6 0 2.937636 4.701775 11.323398 20 6 0 0.107761 6.425897 8.697056 21 6 0 -0.142575 6.375405 10.074524 22 6 0 0.779819 5.808016 10.939367 23 6 0 1.975764 5.288762 10.429587 24 6 0 2.242228 5.341678 9.057254 25 6 0 1.310289 5.908146 8.200311 26 6 0 0.058553 9.665425 2.742076 27 6 0 1.172735 9.356797 1.962747 28 6 0 1.261847 9.847920 0.669274 29 6 0 0.281027 10.645941 0.102850 30 6 0 -0.835394 10.960027 0.871422 31 6 0 -0.924257 10.467932 2.162692 32 1 0 4.075201 11.799057 5.903084 33 1 0 0.787045 12.529995 3.453939 34 1 0 0.981010 7.981537 5.302125 35 1 0 -2.195637 8.925331 4.116997 36 1 0 -2.751452 7.049482 8.936310 37 1 0 -1.056404 6.797248 10.478940 38 1 0 0.584998 5.772016 12.005135 39 1 0 3.171291 4.938304 8.670617 40 1 0 1.505898 5.946829 7.135004 41 1 0 1.964482 8.741331 2.369809 42 1 0 0.393651 11.009082 -0.911525 43 1 0 -1.635861 11.580307 0.485796 44 1 0 -0.933776 11.037849 4.901419 45 1 0 -0.172751 10.050803 6.169869 46 1 0 -0.412591 6.478403 3.654154 47 1 0 -2.188484 6.461700 3.609474 48 1 0 -1.281039 7.383836 2.397180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824960 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662363 4.225984 4.799452 0.000000 5 N 5.454510 3.842765 5.507812 2.825746 0.000000 6 N 5.982982 5.145356 6.084673 3.062230 1.348069 7 N 7.641282 5.263403 5.407591 4.435008 2.188806 8 N 2.555611 5.213274 7.461662 2.802784 4.380584 9 N 9.344180 12.639858 13.287744 9.062449 10.175947 10 C 7.256596 5.793935 5.982904 4.014399 2.081751 11 C 6.585791 3.959070 5.071970 3.760734 1.345452 12 C 4.072993 2.988926 5.801834 2.416362 1.449382 13 C 4.022389 2.863565 4.882691 1.405013 2.479048 14 C 2.842275 2.978032 5.883039 2.440264 3.839912 15 C 3.722962 3.832245 5.625975 2.926274 5.026780 16 C 1.734530 4.172445 7.185791 2.959167 4.270180 17 C 1.717148 6.250085 9.558292 5.018080 5.936968 18 C 2.539682 6.280589 8.835218 4.121767 5.351783 19 C 8.189203 11.526053 12.383212 8.033200 9.180768 20 C 3.984724 7.574069 9.560227 4.805093 6.063682 21 C 4.697108 8.643135 10.905213 6.122859 7.053132 22 C 6.072070 9.875638 11.720660 7.011812 7.963779 23 C 6.755769 10.156493 11.324555 6.812853 8.006274 24 C 6.293480 9.271661 10.038035 5.661806 7.151427 25 C 4.977494 7.949649 9.082799 4.524205 6.127975 26 C 5.240008 2.369647 3.620210 2.355027 2.963593 27 C 6.417382 3.621397 2.346265 2.649522 3.586778 28 C 7.575358 4.072701 1.343409 4.035245 4.585400 29 C 7.800289 3.615523 2.349150 4.945869 5.056267 30 C 6.866662 2.344419 3.607334 4.794238 4.632935 31 C 5.546898 1.353765 4.062535 3.678431 3.622240 32 H 8.060401 6.868062 6.608904 4.737068 3.123005 33 H 6.736535 3.340924 4.872389 4.247041 2.134494 34 H 4.172143 4.769330 5.748813 0.974185 3.198332 35 H 2.833383 2.248355 6.201317 3.358069 4.124229 36 H 2.453233 7.153023 10.636121 6.081882 6.862592 37 H 4.418214 8.633259 11.409570 6.617650 7.298871 38 H 6.771840 10.729840 12.762277 8.032201 8.812231 39 H 7.120619 9.730732 9.903490 5.851765 7.482129 40 H 4.918022 7.347218 8.086034 3.675607 5.629870 41 H 6.583248 4.511924 2.586329 2.261894 3.715158 42 H 8.832760 4.506222 2.588271 5.988722 6.018593 43 H 7.288740 2.556384 4.508353 5.760336 5.363477 44 H 4.097050 2.295556 6.134619 3.359190 2.079397 45 H 3.530457 3.835712 6.740345 2.707856 2.047267 46 H 4.207434 4.673346 5.547145 2.579949 5.133466 47 H 3.481018 4.402057 6.595012 3.917280 5.940507 48 H 4.618772 3.530192 4.882200 3.304288 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473451 6.435987 0.000000 9 N 9.216491 11.328460 7.629031 0.000000 10 C 1.319505 1.359532 5.760569 10.020771 0.000000 11 C 2.201843 1.320244 5.657574 11.368159 2.088465 12 C 2.434378 3.602290 3.347301 10.005289 3.473904 13 C 3.282043 4.362156 2.970705 10.018719 4.255707 14 C 4.613880 5.856260 2.477864 10.049931 5.710584 15 C 5.707372 6.851360 3.165259 10.352077 6.720537 16 C 4.743009 6.424453 1.301486 8.885929 6.002165 17 C 6.090650 8.070363 2.308051 7.753283 7.407882 18 C 5.294598 7.395846 1.381209 6.860330 6.601797 19 C 8.289515 10.453602 6.488477 1.157837 9.175887 20 C 5.682175 7.908270 2.466497 5.386130 6.914809 21 C 6.598030 8.843865 3.731610 4.830843 7.795072 22 C 7.319659 9.573956 4.876954 3.508105 8.414747 23 C 7.231981 9.452680 5.082729 2.596118 8.233813 24 C 6.405849 8.581958 4.250848 3.508975 7.402564 25 C 5.575161 7.767258 2.869441 4.832542 6.698491 26 C 3.972936 4.258239 4.435565 11.375912 4.570064 27 C 4.316512 4.308019 5.219142 11.591241 4.643493 28 C 5.381814 4.839930 6.567649 12.920571 5.459661 29 C 6.074520 5.303197 7.225239 13.982823 6.140637 30 C 5.835846 5.258897 6.684637 13.812738 6.084573 31 C 4.852363 4.754643 5.348547 12.571431 5.347474 32 H 2.099454 2.151859 6.391971 9.754099 1.080675 33 H 3.230116 2.150396 6.132009 12.297867 3.149647 34 H 3.202239 4.960402 1.985895 8.184152 4.322198 35 H 5.108404 6.104107 3.321251 10.944204 6.143619 36 H 6.966809 8.969624 3.350734 7.705710 8.273123 37 H 6.967337 9.163647 4.068521 5.637040 8.189601 38 H 8.153242 10.391071 5.836382 3.486783 9.220595 39 H 6.658884 8.728208 4.893582 3.488466 7.534104 40 H 5.153692 7.237699 2.520653 5.648569 6.247304 41 H 4.114007 4.384572 4.988236 10.816155 4.448944 42 H 7.011318 6.010296 8.300431 14.993492 6.949074 43 H 6.632549 5.939062 7.431599 14.704145 6.858799 44 H 3.263233 3.972658 4.035506 10.906253 4.128666 45 H 2.518333 4.195767 2.731564 9.136673 3.753644 46 H 5.580329 6.866370 2.969338 9.614792 6.580044 47 H 6.621915 7.852563 3.465325 10.531972 7.697603 48 H 6.029979 6.830429 4.170195 11.310375 6.892926 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550839 1.534582 0.000000 16 C 5.434277 2.956689 2.519004 1.506616 2.483366 17 C 7.215598 4.762404 4.811293 3.914167 4.678160 18 C 6.677823 4.354931 4.269538 3.669996 4.344958 19 C 10.407948 8.932864 8.939005 8.923498 9.256149 20 C 7.403246 5.333044 5.288328 4.936959 5.476350 21 C 8.391731 6.365235 6.524810 6.143524 6.766188 22 C 9.277789 7.445270 7.594943 7.343098 7.880528 23 C 9.278815 7.635944 7.630128 7.537697 7.919487 24 C 8.396279 6.804122 6.609827 6.600680 6.860270 25 C 7.412647 5.607007 5.352731 5.237718 5.549558 26 C 3.204915 2.506328 1.524002 2.531157 3.007157 27 C 3.587850 3.567805 2.536759 3.624012 3.676451 28 C 4.217590 4.697863 3.806901 4.769330 4.685512 29 C 4.521867 5.053486 4.347886 5.121482 5.139298 30 C 4.218857 4.367513 3.843107 4.414574 4.681713 31 C 3.563532 3.090532 2.553902 3.112150 3.644765 32 H 3.131930 4.459646 5.181402 6.616774 7.566014 33 H 1.081521 2.857832 3.534899 4.811598 5.839049 34 H 4.335968 2.641036 1.931136 2.514717 3.078156 35 H 4.880570 2.763634 2.165414 1.093049 2.160093 36 H 8.138680 5.719233 5.869310 4.950120 5.679222 37 H 8.627194 6.511602 6.807015 6.303950 7.043403 38 H 10.116533 8.304732 8.554893 8.274608 8.861826 39 H 8.651044 7.269158 6.959498 7.081226 7.203053 40 H 6.859480 5.126891 4.641019 4.613299 4.772066 41 H 3.896890 3.818955 2.739077 3.875387 3.820019 42 H 5.345483 6.098432 5.430804 6.173393 6.108631 43 H 4.874336 5.044110 4.688132 5.085062 5.398931 44 H 2.738728 1.091277 2.188682 2.812189 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187952 46 H 5.997291 4.197185 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169953 1.092060 48 H 5.787806 4.239954 2.811526 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737416 6.609045 5.702499 0.000000 20 C 3.595680 2.535430 1.474295 4.228293 0.000000 21 C 4.715908 3.024652 2.501997 3.721347 1.400941 22 C 5.973039 4.402544 3.774236 2.455081 2.421032 23 C 6.315578 5.195900 4.264229 1.438280 2.790013 24 C 5.539749 4.939030 3.765011 2.455296 2.420997 25 C 4.155519 3.758541 2.487135 3.722535 1.400321 26 C 3.861076 6.236519 5.759897 10.323083 6.779289 27 C 4.887445 7.253951 6.587895 10.602165 7.421271 28 C 6.137511 8.538915 7.937881 11.949956 8.802696 29 C 6.574837 8.974078 8.561756 12.972717 9.575969 30 C 5.854057 8.178055 7.946992 12.753246 9.093318 31 C 4.505953 6.812630 6.585395 11.492663 7.752485 32 H 6.796829 8.031547 7.134218 9.002515 7.240007 33 H 5.689140 7.595912 7.198524 11.306390 8.075377 34 H 2.495760 4.251771 3.235771 7.130285 3.835119 35 H 2.120692 4.258425 4.328406 9.804139 5.703486 36 H 3.489001 1.079841 2.209635 6.601184 2.936187 37 H 4.817962 2.735489 2.724587 4.588733 2.160623 38 H 6.862041 5.069070 4.649683 2.673029 3.405686 39 H 6.185236 5.879289 4.636429 2.673535 3.405708 40 H 3.775724 4.026667 2.685351 4.598117 2.150419 41 H 4.926013 7.182849 6.340636 9.870754 6.988755 42 H 7.640071 10.040849 9.639953 13.998119 10.649515 43 H 6.487420 8.717759 8.630199 13.626618 9.850531 44 H 3.344535 5.071090 4.942031 9.817101 6.063148 45 H 2.570076 3.922025 3.504006 8.052669 4.427788 46 H 2.756711 4.791883 4.175166 8.555567 5.069949 47 H 2.695440 4.495041 4.396451 9.427570 5.581892 48 H 3.437629 5.711884 5.399769 10.230740 6.521875 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416987 2.791748 2.407523 1.386992 0.000000 26 C 8.039246 9.088202 9.051448 7.958938 6.743613 27 C 8.741835 9.660639 9.427680 8.221741 7.128767 28 C 10.123710 11.046628 10.796264 9.572125 8.499452 29 C 10.855929 11.877896 11.756402 10.590697 9.437953 30 C 10.305137 11.424344 11.464046 10.394491 9.156313 31 C 8.941861 10.082098 10.177203 9.156423 7.889086 32 H 8.037820 8.492129 8.202488 7.416625 6.901074 33 H 9.087096 10.060650 10.124632 9.229659 8.163989 34 H 5.159254 6.045095 5.876346 4.760307 3.578667 35 H 6.797744 8.069431 8.394880 7.546082 6.169958 36 H 2.925089 4.245391 5.260853 5.279021 4.282766 37 H 1.084706 2.135951 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392360 2.145562 1.083807 41 H 8.330662 9.134828 8.768145 7.507109 6.515340 42 H 11.935317 12.947736 12.800233 11.615217 10.482621 43 H 11.012022 12.183267 12.308792 11.288488 10.018331 44 H 7.008951 8.169723 8.489880 7.733326 6.498644 45 H 5.362443 6.454203 6.740797 6.028679 4.845999 46 H 6.426871 7.412529 7.281893 6.126475 4.895002 47 H 6.781598 7.935078 8.076552 7.110834 5.798588 48 H 7.826535 8.927447 8.917155 7.806433 6.524490 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469478 6.254171 7.026246 7.080645 33 H 3.040265 3.527264 3.895295 3.877565 3.430234 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021552 4.969121 5.020731 4.064973 36 H 7.287511 8.327876 9.606337 10.008020 9.165482 37 H 8.326382 9.167655 10.531403 11.147395 10.472916 38 H 10.061811 10.679215 12.065358 12.865144 12.364972 39 H 8.196488 8.277248 9.579760 10.692866 10.636828 40 H 5.934693 6.204122 7.555378 8.545944 8.357407 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987369 4.914035 4.965441 4.031949 45 H 3.457135 4.471224 5.688214 6.113004 5.416578 46 H 3.348279 3.695845 4.802801 5.519171 5.292194 47 H 4.008168 4.731923 5.658273 5.991892 5.437162 48 H 2.668166 3.178414 3.940006 4.283145 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974555 4.164679 0.000000 34 H 4.434889 4.950619 4.913439 0.000000 35 H 2.795591 7.125434 4.725425 3.519426 0.000000 36 H 7.804251 8.852237 8.521348 5.292192 5.201300 37 H 9.091279 8.502348 9.252747 5.687971 6.804477 38 H 11.009230 9.259684 10.901103 7.068886 8.938571 39 H 9.471187 7.452934 9.514837 5.040371 8.089237 40 H 7.146321 6.509034 7.576613 2.788367 5.628606 41 H 3.371774 5.127266 4.112867 3.184804 4.515873 42 H 3.388295 7.785677 4.639528 6.936892 6.027642 43 H 2.134418 7.874712 3.947437 6.557148 4.532976 44 H 2.797413 5.164554 2.698689 3.628776 2.582700 45 H 4.098319 4.601376 3.800510 2.523094 3.094032 46 H 4.289825 7.314869 6.172599 2.630084 3.062831 47 H 4.443123 8.542937 6.760338 3.901367 2.515375 48 H 3.113507 7.776557 5.645943 3.729989 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305757 0.000000 38 H 4.709724 2.464665 0.000000 39 H 6.293373 4.959749 4.301510 0.000000 40 H 4.752428 4.297734 4.959515 2.479670 0.000000 41 H 8.259619 8.869228 10.176409 7.457853 5.543160 42 H 11.070229 12.230491 13.939282 11.678488 9.571318 43 H 9.653192 11.093979 13.090593 11.585172 9.263838 44 H 5.957462 7.007601 8.972093 8.262135 6.071194 45 H 4.828128 5.471248 7.275474 6.601060 4.537835 46 H 5.804961 6.862497 8.439967 6.354606 4.009923 47 H 5.388655 6.970206 8.868765 7.527489 5.132535 48 H 6.710747 8.106133 9.919317 8.072167 5.681459 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962652 4.503878 0.000000 45 H 4.552245 7.168351 6.065374 1.778309 0.000000 46 H 3.524324 6.482477 6.128973 4.755612 4.375886 47 H 4.897000 6.912709 6.021868 4.917779 4.847728 48 H 3.518089 5.185994 4.624896 4.443379 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722585 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115158720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000016 0.000021 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2066 701. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000003274 -0.000001458 2 9 -0.000000885 -0.000001459 -0.000000314 3 9 0.000001293 0.000003261 0.000001020 4 8 0.000000605 0.000001060 0.000000008 5 7 -0.000001795 0.000000803 0.000001161 6 7 -0.000002189 0.000001112 0.000000789 7 7 -0.000002841 0.000001972 0.000001604 8 7 0.000000413 -0.000000873 -0.000000504 9 7 0.000001152 0.000001277 0.000000103 10 6 -0.000003303 0.000002989 0.000002584 11 6 -0.000002796 0.000001568 0.000001634 12 6 -0.000001846 -0.000000266 0.000000421 13 6 -0.000000012 0.000000044 -0.000000224 14 6 0.000000466 -0.000001268 -0.000000705 15 6 0.000002122 -0.000000848 -0.000001037 16 6 0.000000684 -0.000001683 -0.000001014 17 6 0.000000244 -0.000002965 -0.000001482 18 6 0.000000424 -0.000001825 -0.000000549 19 6 0.000001438 0.000000501 0.000000260 20 6 0.000000715 -0.000001098 -0.000000758 21 6 0.000000116 -0.000001742 -0.000000868 22 6 0.000000147 -0.000001037 -0.000000585 23 6 0.000000846 0.000000172 -0.000000484 24 6 0.000001526 0.000000668 -0.000000001 25 6 0.000000988 0.000000326 -0.000000260 26 6 -0.000000086 0.000000489 0.000000352 27 6 0.000000706 0.000001703 0.000000438 28 6 0.000000633 0.000002107 0.000000880 29 6 0.000000269 0.000001359 0.000000495 30 6 -0.000000369 0.000000220 0.000000207 31 6 -0.000000596 -0.000000084 0.000000231 32 1 -0.000003063 0.000003193 0.000002272 33 1 -0.000002821 0.000000880 0.000001207 34 1 0.000000535 0.000000501 0.000000332 35 1 0.000000158 -0.000001748 -0.000000857 36 1 -0.000000063 -0.000003598 -0.000001666 37 1 -0.000000413 -0.000002655 -0.000001004 38 1 -0.000000102 -0.000001583 -0.000000614 39 1 0.000001922 0.000001670 0.000000135 40 1 0.000001670 0.000000583 -0.000000246 41 1 0.000001033 0.000002252 0.000000663 42 1 0.000000248 0.000001784 0.000000698 43 1 -0.000000734 -0.000000395 0.000000038 44 1 -0.000002047 -0.000000920 0.000000140 45 1 -0.000001515 -0.000000652 0.000000242 46 1 0.000002491 -0.000000189 -0.000000838 47 1 0.000002494 -0.000001750 -0.000001534 48 1 0.000002160 -0.000000583 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000100 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= 7.00D-11 DEPred=-3.98D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.05243576D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43901 0.56099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73893 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 -0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15901 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 0.00000 2.09799 A53 2.07976 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 -0.00000 0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 -0.00000 0.00000 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D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.581522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.944633 6.662051 2 9 0 -2.015813 10.801266 2.890763 3 9 0 2.345754 9.537582 -0.061186 4 8 0 1.107314 8.410642 4.436704 5 7 0 1.135634 11.166854 5.059070 6 7 0 2.179991 10.896508 5.867477 7 7 0 2.709440 12.546118 4.417480 8 7 0 -0.482218 7.355784 6.490056 9 7 0 3.711442 4.228808 12.043198 10 6 0 3.096573 11.747773 5.447577 11 6 0 1.470228 12.146299 4.199433 12 6 0 -0.086483 10.391524 5.136531 13 6 0 -0.045266 9.172136 4.180293 14 6 0 -1.329628 8.305965 4.364292 15 6 0 -1.301507 7.077255 3.445367 16 6 0 -1.462134 7.859053 5.796983 17 6 0 -2.194843 7.254632 8.034006 18 6 0 -0.875709 7.013218 7.768943 19 6 0 2.937644 4.701808 11.323410 20 6 0 0.107758 6.425898 8.697057 21 6 0 -0.142594 6.375377 10.074521 22 6 0 0.779803 5.807998 10.939367 23 6 0 1.975768 5.288783 10.429594 24 6 0 2.242249 5.341728 9.057266 25 6 0 1.310307 5.908186 8.200319 26 6 0 0.058550 9.665424 2.742076 27 6 0 1.172728 9.356792 1.962742 28 6 0 1.261840 9.847921 0.669271 29 6 0 0.281023 10.645951 0.102854 30 6 0 -0.835393 10.960040 0.871431 31 6 0 -0.924256 10.467940 2.162699 32 1 0 4.075221 11.799030 5.903077 33 1 0 0.787063 12.529983 3.453940 34 1 0 0.981008 7.981526 5.302118 35 1 0 -2.195639 8.925344 4.117005 36 1 0 -2.751465 7.049446 8.936296 37 1 0 -1.056440 6.797188 10.478932 38 1 0 0.584969 5.771975 12.005131 39 1 0 3.171328 4.938385 8.670635 40 1 0 1.505929 5.946891 7.135016 41 1 0 1.964472 8.741318 2.369798 42 1 0 0.393646 11.009095 -0.911521 43 1 0 -1.635857 11.580327 0.485809 44 1 0 -0.933761 11.037847 4.901426 45 1 0 -0.172735 10.050792 6.169870 46 1 0 -0.412617 6.478402 3.654140 47 1 0 -2.188511 6.461714 3.609469 48 1 0 -1.281065 7.383849 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824970 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662369 4.225984 4.799452 0.000000 5 N 5.454536 3.842763 5.507807 2.825747 0.000000 6 N 5.983009 5.145354 6.084669 3.062234 1.348069 7 N 7.641308 5.263401 5.407587 4.435013 2.188806 8 N 2.555611 5.213269 7.461665 2.802783 4.380574 9 N 9.344182 12.639846 13.287749 9.062448 10.175918 10 C 7.256623 5.793934 5.982904 4.014407 2.081751 11 C 6.585816 3.959068 5.071965 3.760737 1.345452 12 C 4.073017 2.988925 5.801832 2.416362 1.449382 13 C 4.022399 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883041 2.440264 3.839912 15 C 3.722945 3.832241 5.625978 2.926276 5.026780 16 C 1.734530 4.172445 7.185792 2.959168 4.270184 17 C 1.717148 6.250090 9.558296 5.018086 5.936987 18 C 2.539682 6.280588 8.835222 4.121771 5.351786 19 C 8.189205 11.526043 12.383217 8.033199 9.180742 20 C 3.984725 7.574064 9.560231 4.805094 6.063674 21 C 4.697108 8.643137 10.905226 6.122872 7.053146 22 C 6.072070 9.875637 11.720672 7.011822 7.963783 23 C 6.755770 10.156484 11.324559 6.812852 8.006252 24 C 6.293483 9.271645 10.038030 5.661793 7.151382 25 C 4.977496 7.949635 9.082793 4.524190 6.127932 26 C 5.240015 2.369646 3.620210 2.355026 2.963590 27 C 6.417387 3.621397 2.346265 2.649522 3.586774 28 C 7.575362 4.072701 1.343409 4.035245 4.585395 29 C 7.800293 3.615524 2.349150 4.945869 5.056261 30 C 6.866669 2.344419 3.607334 4.794238 4.632931 31 C 5.546906 1.353764 4.062536 3.678430 3.622236 32 H 8.060428 6.868061 6.608906 4.737076 3.123005 33 H 6.736557 3.340920 4.872380 4.247040 2.134494 34 H 4.172150 4.769329 5.748815 0.974185 3.198327 35 H 2.833384 2.248353 6.201320 3.358069 4.124226 36 H 2.453232 7.153028 10.636125 6.081888 6.862615 37 H 4.418212 8.633270 11.409591 6.617672 7.298909 38 H 6.771839 10.729843 12.762294 8.032216 8.812248 39 H 7.120621 9.730710 9.903477 5.851742 7.482063 40 H 4.918026 7.347197 8.086018 3.675575 5.629803 41 H 6.583251 4.511924 2.586328 2.261894 3.715155 42 H 8.832764 4.506222 2.588272 5.988722 6.018587 43 H 7.288747 2.556385 4.508353 5.760336 5.363473 44 H 4.097075 2.295555 6.134617 3.359190 2.079397 45 H 3.530487 3.835712 6.740343 2.707856 2.047267 46 H 4.207419 4.673343 5.547147 2.579952 5.133468 47 H 3.480992 4.402053 6.595015 3.917282 5.940507 48 H 4.618757 3.530186 4.882205 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473442 6.435979 0.000000 9 N 9.216457 11.328426 7.629033 0.000000 10 C 1.319505 1.359532 5.760562 10.020734 0.000000 11 C 2.201843 1.320244 5.657565 11.368129 2.088464 12 C 2.434378 3.602291 3.347291 10.005267 3.473904 13 C 3.282045 4.362158 2.970702 10.018714 4.255711 14 C 4.613882 5.856262 2.477866 10.049935 5.710588 15 C 5.707376 6.851362 3.165272 10.352102 6.720543 16 C 4.743014 6.424456 1.301486 8.885931 6.002170 17 C 6.090672 8.070383 2.308051 7.753285 7.407903 18 C 5.294602 7.395849 1.381209 6.860331 6.601801 19 C 8.289484 10.453571 6.488478 1.157837 9.175854 20 C 5.682167 7.908263 2.466498 5.386131 6.914802 21 C 6.598048 8.843883 3.731612 4.830843 7.795092 22 C 7.319667 9.573963 4.876956 3.508104 8.414755 23 C 7.231956 9.452656 5.082730 2.596118 8.233787 24 C 6.405794 8.581906 4.250848 3.508976 7.402509 25 C 5.575110 7.767212 2.869440 4.832543 6.698441 26 C 3.972936 4.258239 4.435564 11.375908 4.570066 27 C 4.316511 4.308018 5.219143 11.591242 4.643496 28 C 5.381811 4.839926 6.567650 12.920572 5.459661 29 C 6.074516 5.303192 7.225240 13.982822 6.140636 30 C 5.835843 5.258893 6.684635 13.812732 6.084571 31 C 4.852361 4.754641 5.348545 12.571425 5.347473 32 H 2.099454 2.151859 6.391966 9.754059 1.080675 33 H 3.230116 2.150396 6.131999 12.297839 3.149647 34 H 3.202235 4.960400 1.985895 8.184151 4.322198 35 H 5.108403 6.104105 3.321250 10.944204 6.143618 36 H 6.966835 8.969648 3.350734 7.705712 8.273149 37 H 6.967382 9.163692 4.068524 5.637039 8.189648 38 H 8.153265 10.391094 5.836385 3.486783 9.220620 39 H 6.658803 8.728131 4.893581 3.488467 7.534020 40 H 5.153612 7.237627 2.520651 5.648570 6.247226 41 H 4.114006 4.384572 4.988238 10.816159 4.448949 42 H 7.011314 6.010290 8.300431 14.993492 6.949071 43 H 6.632546 5.939057 7.431597 14.704138 6.858796 44 H 3.263232 3.972657 4.035495 10.906229 4.128664 45 H 2.518332 4.195766 2.731550 9.136647 3.753642 46 H 5.580335 6.866375 2.969355 9.614824 6.580054 47 H 6.621918 7.852565 3.465340 10.532003 7.697608 48 H 6.029982 6.830431 4.170206 11.310401 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956691 2.519005 1.506616 2.483366 17 C 7.215616 4.762419 4.811300 3.914167 4.678154 18 C 6.677825 4.354931 4.269540 3.669998 4.344964 19 C 10.407920 8.932844 8.938999 8.923502 9.256172 20 C 7.403238 5.333035 5.288326 4.936961 5.476362 21 C 8.391746 6.365244 6.524818 6.143528 6.766195 22 C 9.277793 7.445272 7.594948 7.343102 7.880539 23 C 9.278793 7.635926 7.630123 7.537700 7.919507 24 C 8.396234 6.804087 6.609812 6.600682 6.860297 25 C 7.412605 5.606973 5.352715 5.237719 5.549583 26 C 3.204914 2.506327 1.524001 2.531157 3.007156 27 C 3.587847 3.567803 2.536758 3.624013 3.676453 28 C 4.217584 4.697860 3.806900 4.769331 4.685514 29 C 4.521860 5.053484 4.347885 5.121483 5.139298 30 C 4.218851 4.367511 3.843107 4.414574 4.681712 31 C 3.563528 3.090530 2.553902 3.112149 3.644763 32 H 3.131930 4.459646 5.181406 6.616778 7.566022 33 H 1.081521 2.857831 3.534897 4.811595 5.839044 34 H 4.335964 2.641032 1.931135 2.514720 3.078166 35 H 4.880567 2.763631 2.165413 1.093049 2.160093 36 H 8.138703 5.719251 5.869318 4.950119 5.679213 37 H 8.627233 6.511629 6.807033 6.303956 7.043403 38 H 10.116551 8.304743 8.554904 8.274612 8.861834 39 H 8.650977 7.269109 6.959475 7.081227 7.203085 40 H 6.859416 5.126840 4.640992 4.613299 4.772099 41 H 3.896888 3.818954 2.739077 3.875389 3.820023 42 H 5.345476 6.098430 5.430804 6.173393 6.108631 43 H 4.874331 5.044108 4.688131 5.085062 5.398929 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187954 46 H 5.997292 4.197186 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024651 2.501997 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722535 1.400320 26 C 3.861077 6.236524 5.759899 10.323079 6.779288 27 C 4.887446 7.253955 6.587899 10.602166 7.421274 28 C 6.137512 8.538918 7.937884 11.949957 8.802698 29 C 6.574839 8.974081 8.561758 12.972716 9.575969 30 C 5.854058 8.178059 7.946994 12.753241 9.093316 31 C 4.505954 6.812634 6.585395 11.492657 7.752482 32 H 6.796835 8.031569 7.134224 9.002480 7.240001 33 H 5.689141 7.595927 7.198525 11.306365 8.075368 34 H 2.495763 4.251778 3.235775 7.130283 3.835121 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735485 2.724587 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405686 39 H 6.185235 5.879292 4.636430 2.673536 3.405708 40 H 3.775724 4.026671 2.685352 4.598117 2.150419 41 H 4.926014 7.182854 6.340640 9.870758 6.988759 42 H 7.640072 10.040853 9.639956 13.998119 10.649516 43 H 6.487421 8.717763 8.630200 13.626611 9.850529 44 H 3.344537 5.071105 4.942030 9.817079 6.063138 45 H 2.570081 3.922045 3.504007 8.052644 4.427777 46 H 2.756712 4.791878 4.175175 8.555597 5.069967 47 H 2.695440 4.495029 4.396457 9.427599 5.581907 48 H 3.437629 5.711878 5.399775 10.230763 6.521887 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039255 9.088208 9.051445 7.958927 6.743601 27 C 8.741846 9.660648 9.427681 8.221732 7.128758 28 C 10.123721 11.046638 10.796265 9.572117 8.499444 29 C 10.855938 11.877903 11.756401 10.590688 9.437944 30 C 10.305143 11.424348 11.464043 10.394480 9.156302 31 C 8.941867 10.082101 10.177198 9.156410 7.889074 32 H 8.037843 8.492140 8.202461 7.416564 6.901022 33 H 9.087108 10.060653 10.124611 9.229617 8.163951 34 H 5.159266 6.045104 5.876344 4.760294 3.578651 35 H 6.797744 8.069431 8.394879 7.546080 6.169956 36 H 2.925086 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330676 9.134841 8.768149 7.507103 6.515331 42 H 11.935326 12.947743 12.800233 11.615209 10.482613 43 H 11.012027 12.183270 12.308787 11.288476 10.018320 44 H 7.008957 8.169721 8.489861 7.733292 6.498612 45 H 5.362452 6.454203 6.740775 6.028639 4.845960 46 H 6.426883 7.412546 7.281920 6.126509 4.895035 47 H 6.781602 7.935089 8.076577 7.110871 5.798623 48 H 7.826542 8.927459 8.917176 7.806459 6.524513 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469482 6.254172 7.026245 7.080643 33 H 3.040260 3.527257 3.895285 3.877555 3.430224 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969122 5.020732 4.064974 36 H 7.287516 8.327881 9.606341 10.008024 9.165486 37 H 8.326399 9.167675 10.531421 11.147411 10.472931 38 H 10.061822 10.679230 12.065372 12.865155 12.364980 39 H 8.196468 8.277231 9.579745 10.692850 10.636810 40 H 5.934671 6.204101 7.555360 8.545927 8.357389 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471223 5.688211 6.113002 5.416577 46 H 3.348278 3.695846 4.802802 5.519169 5.292191 47 H 4.008168 4.731925 5.658275 5.991893 5.437161 48 H 2.668165 3.178417 3.940009 4.283146 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950620 4.913434 0.000000 35 H 2.795591 7.125434 4.725420 3.519427 0.000000 36 H 7.804256 8.852265 8.521367 5.292199 5.201298 37 H 9.091294 8.502400 9.252781 5.687992 6.804479 38 H 11.009238 9.259714 10.901118 7.068900 8.938571 39 H 9.471167 7.452841 9.514776 5.040348 8.089234 40 H 7.146301 6.508952 7.576555 2.788332 5.628604 41 H 3.371775 5.127272 4.112862 3.184805 4.515875 42 H 3.388295 7.785675 4.639517 6.936892 6.027644 43 H 2.134419 7.874709 3.947428 6.557148 4.532977 44 H 2.797411 5.164552 2.698689 3.628772 2.582697 45 H 4.098318 4.601374 3.800510 2.523089 3.094031 46 H 4.289823 7.314881 6.172596 2.630096 3.062831 47 H 4.443121 8.542945 6.760333 3.901376 2.515375 48 H 3.113504 7.776565 5.645936 3.729998 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305747 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752435 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869250 10.176427 7.457837 5.543138 42 H 11.070232 12.230508 13.939294 11.678473 9.571303 43 H 9.653196 11.093991 13.090600 11.585154 9.263821 44 H 5.957480 7.007625 8.972099 8.262089 6.071148 45 H 4.828151 5.471279 7.275484 6.601006 4.537778 46 H 5.804953 6.862501 8.439981 6.354647 4.009966 47 H 5.388639 6.970197 8.868770 7.527536 5.132583 48 H 6.710738 8.106134 9.919326 8.072199 5.681489 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524326 6.482476 6.128970 4.755612 4.375890 47 H 4.897004 6.912709 6.021866 4.917777 4.847729 48 H 3.518094 5.185994 4.624892 4.443375 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115668763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000008 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 1618. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000060 -0.000003194 -0.000001464 2 9 -0.000001072 -0.000001360 -0.000000285 3 9 0.000001248 0.000003275 0.000001059 4 8 0.000000483 0.000001001 0.000000263 5 7 -0.000002272 0.000000880 0.000000838 6 7 -0.000002176 0.000001477 0.000001542 7 7 -0.000003312 0.000002323 0.000002001 8 7 0.000000555 -0.000001034 -0.000000658 9 7 0.000001220 0.000001185 0.000000123 10 6 -0.000002760 0.000002505 0.000001896 11 6 -0.000002573 0.000001443 0.000001392 12 6 -0.000001672 -0.000000329 0.000000348 13 6 0.000000002 -0.000000051 -0.000000007 14 6 0.000000579 -0.000001190 -0.000000655 15 6 0.000002051 -0.000000922 -0.000001063 16 6 0.000000468 -0.000001629 -0.000000953 17 6 0.000000239 -0.000002929 -0.000001350 18 6 0.000000449 -0.000001747 -0.000000679 19 6 0.000001329 0.000000595 0.000000197 20 6 0.000000610 -0.000001060 -0.000000747 21 6 0.000000149 -0.000001653 -0.000000820 22 6 0.000000102 -0.000000977 -0.000000496 23 6 0.000000815 0.000000164 -0.000000326 24 6 0.000001414 0.000000697 -0.000000336 25 6 0.000001151 0.000000147 -0.000000293 26 6 0.000000080 0.000000471 0.000000221 27 6 0.000000566 0.000001715 0.000000596 28 6 0.000000688 0.000002117 0.000000718 29 6 0.000000217 0.000001393 0.000000557 30 6 -0.000000401 0.000000219 0.000000188 31 6 -0.000000335 -0.000000266 0.000000014 32 1 -0.000003079 0.000003174 0.000002345 33 1 -0.000002723 0.000000888 0.000001321 34 1 0.000000551 0.000000615 0.000000092 35 1 0.000000172 -0.000001875 -0.000000846 36 1 -0.000000075 -0.000003645 -0.000001584 37 1 -0.000000399 -0.000002560 -0.000000983 38 1 -0.000000081 -0.000001524 -0.000000624 39 1 0.000001941 0.000001576 0.000000125 40 1 0.000001640 0.000000534 -0.000000228 41 1 0.000001004 0.000002288 0.000000683 42 1 0.000000266 0.000001774 0.000000694 43 1 -0.000000779 -0.000000400 0.000000051 44 1 -0.000001970 -0.000000973 0.000000226 45 1 -0.000001597 -0.000000641 0.000000208 46 1 0.000002498 -0.000000162 -0.000000841 47 1 0.000002545 -0.000001731 -0.000001539 48 1 0.000002185 -0.000000607 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000069 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -5.91D-11 DEPred=-4.58D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-9.55026895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.169670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963089 7.944684 6.662068 2 9 0 -2.015821 10.801244 2.890745 3 9 0 2.345775 9.537592 -0.061172 4 8 0 1.107325 8.410665 4.436718 5 7 0 1.135608 11.166881 5.059069 6 7 0 2.179966 10.896550 5.867481 7 7 0 2.709401 12.546159 4.417477 8 7 0 -0.482213 7.355774 6.490054 9 7 0 3.711421 4.228732 12.043176 10 6 0 3.096541 11.747821 5.447577 11 6 0 1.470194 12.146326 4.199429 12 6 0 -0.086500 10.391536 5.136528 13 6 0 -0.045264 9.172144 4.180296 14 6 0 -1.329616 8.305958 4.364292 15 6 0 -1.301471 7.077241 3.445378 16 6 0 -1.462125 7.859058 5.796986 17 6 0 -2.194825 7.254679 8.034024 18 6 0 -0.875699 7.013231 7.768949 19 6 0 2.937628 4.701748 11.323394 20 6 0 0.107762 6.425895 8.697058 21 6 0 -0.142564 6.375420 10.074528 22 6 0 0.779826 5.808024 10.939369 23 6 0 1.975758 5.288744 10.429585 24 6 0 2.242213 5.341643 9.057248 25 6 0 1.310278 5.908119 8.200308 26 6 0 0.058555 9.665425 2.742076 27 6 0 1.172741 9.356802 1.962750 28 6 0 1.261853 9.847923 0.669276 29 6 0 0.281030 10.645938 0.102849 30 6 0 -0.835394 10.960019 0.871418 31 6 0 -0.924257 10.467926 2.162689 32 1 0 4.075187 11.799089 5.903080 33 1 0 0.787027 12.530000 3.453933 34 1 0 0.981014 7.981541 5.302127 35 1 0 -2.195633 8.925323 4.116993 36 1 0 -2.751442 7.049513 8.936321 37 1 0 -1.056383 6.797283 10.478947 38 1 0 0.585014 5.772037 12.005139 39 1 0 3.171266 4.938249 8.670609 40 1 0 1.505878 5.946789 7.134999 41 1 0 1.964490 8.741339 2.369815 42 1 0 0.393654 11.009078 -0.911527 43 1 0 -1.635863 11.580295 0.485789 44 1 0 -0.933785 11.037846 4.901417 45 1 0 -0.172753 10.050807 6.169868 46 1 0 -0.412576 6.478400 3.654164 47 1 0 -2.188469 6.461691 3.609477 48 1 0 -1.281023 7.383826 2.397184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824949 0.000000 3 F 8.713401 5.416102 0.000000 4 O 4.662359 4.225984 4.799452 0.000000 5 N 5.454491 3.842763 5.507809 2.825748 0.000000 6 N 5.982967 5.145354 6.084669 3.062232 1.348070 7 N 7.641263 5.263399 5.407587 4.435012 2.188806 8 N 2.555611 5.213276 7.461664 2.802787 4.380594 9 N 9.344181 12.639866 13.287748 9.062455 10.175976 10 C 7.256580 5.793932 5.982899 4.014403 2.081751 11 C 6.585771 3.959066 5.071968 3.760737 1.345452 12 C 4.072974 2.988926 5.801834 2.416361 1.449382 13 C 4.022382 2.863565 4.882691 1.405013 2.479048 14 C 2.842275 2.978031 5.883040 2.440264 3.839912 15 C 3.722973 3.832246 5.625978 2.926273 5.026780 16 C 1.734529 4.172442 7.185792 2.959167 4.270179 17 C 1.717148 6.250078 9.558292 5.018078 5.936957 18 C 2.539682 6.280588 8.835219 4.121768 5.351786 19 C 8.189203 11.526061 12.383216 8.033205 9.180795 20 C 3.984724 7.574071 9.560228 4.805095 6.063694 21 C 4.697109 8.643133 10.905210 6.122855 7.053131 22 C 6.072070 9.875639 11.720657 7.011810 7.963785 23 C 6.755769 10.156499 11.324558 6.812857 8.006297 24 C 6.293480 9.271670 10.038044 5.661817 7.151463 25 C 4.977493 7.949658 9.082807 4.524217 6.128007 26 C 5.240002 2.369647 3.620210 2.355027 2.963591 27 C 6.417379 3.621397 2.346265 2.649523 3.586776 28 C 7.575355 4.072701 1.343409 4.035245 4.585398 29 C 7.800284 3.615523 2.349150 4.945869 5.056264 30 C 6.866655 2.344419 3.607334 4.794238 4.632932 31 C 5.546890 1.353765 4.062535 3.678431 3.622237 32 H 8.060386 6.868059 6.608899 4.737071 3.123005 33 H 6.736514 3.340918 4.872388 4.247043 2.134494 34 H 4.172139 4.769330 5.748813 0.974185 3.198338 35 H 2.833381 2.248354 6.201317 3.358069 4.124228 36 H 2.453233 7.153014 10.636120 6.081879 6.862577 37 H 4.418215 8.633252 11.409562 6.617641 7.298855 38 H 6.771841 10.729839 12.762271 8.032196 8.812229 39 H 7.120618 9.730745 9.903504 5.851783 7.482177 40 H 4.918020 7.347230 8.086049 3.675630 5.629916 41 H 6.583246 4.511924 2.586329 2.261894 3.715157 42 H 8.832756 4.506222 2.588271 5.988722 6.018589 43 H 7.288732 2.556384 4.508353 5.760336 5.363474 44 H 4.097026 2.295557 6.134620 3.359190 2.079397 45 H 3.530438 3.835714 6.740344 2.707854 2.047267 46 H 4.207445 4.673348 5.547151 2.579948 5.133467 47 H 3.481037 4.402057 6.595014 3.917280 5.940507 48 H 4.618782 3.530195 4.882202 3.304285 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473465 6.435998 0.000000 9 N 9.216527 11.328500 7.629032 0.000000 10 C 1.319505 1.359532 5.760583 10.020814 0.000000 11 C 2.201843 1.320244 5.657583 11.368191 2.088464 12 C 2.434378 3.602290 3.347309 10.005306 3.473904 13 C 3.282044 4.362156 2.970709 10.018727 4.255708 14 C 4.613882 5.856261 2.477864 10.049930 5.710586 15 C 5.707373 6.851360 3.165252 10.352064 6.720538 16 C 4.743011 6.424452 1.301486 8.885929 6.002166 17 C 6.090642 8.070353 2.308051 7.753284 7.407873 18 C 5.294604 7.395850 1.381209 6.860331 6.601803 19 C 8.289548 10.453638 6.488477 1.157837 9.175926 20 C 5.682190 7.908285 2.466497 5.386130 6.914826 21 C 6.598030 8.843865 3.731609 4.830844 7.795073 22 C 7.319668 9.573965 4.876954 3.508105 8.414757 23 C 7.232010 9.452710 5.082729 2.596118 8.233846 24 C 6.405895 8.582004 4.250848 3.508975 7.402616 25 C 5.575202 7.767299 2.869441 4.832543 6.698536 26 C 3.972934 4.258237 4.435568 11.375919 4.570062 27 C 4.316509 4.308017 5.219145 11.591247 4.643490 28 C 5.381810 4.839926 6.567650 12.920576 5.459657 29 C 6.074516 5.303191 7.225241 13.982830 6.140632 30 C 5.835843 5.258892 6.684638 13.812745 6.084568 31 C 4.852360 4.754639 5.348549 12.571439 5.347470 32 H 2.099454 2.151859 6.391986 9.754149 1.080675 33 H 3.230116 2.150396 6.132016 12.297896 3.149647 34 H 3.202247 4.960409 1.985898 8.184158 4.322207 35 H 5.108406 6.104106 3.321252 10.944206 6.143619 36 H 6.966796 8.969608 3.350734 7.705710 8.273109 37 H 6.967321 9.163630 4.068519 5.637040 8.189584 38 H 8.153242 10.391071 5.836382 3.486784 9.220595 39 H 6.658945 8.728272 4.893583 3.488466 7.534174 40 H 5.153749 7.237754 2.520655 5.648570 6.247366 41 H 4.114004 4.384571 4.988238 10.816160 4.448943 42 H 7.011314 6.010290 8.300432 14.993499 6.949068 43 H 6.632546 5.939056 7.431600 14.704153 6.858794 44 H 3.263233 3.972657 4.035511 10.906269 4.128666 45 H 2.518333 4.195767 2.731573 9.136691 3.753644 46 H 5.580330 6.866373 2.969328 9.614774 6.580047 47 H 6.621916 7.852563 3.465316 10.531956 7.697604 48 H 6.029978 6.830428 4.170189 11.310362 6.892925 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550839 1.534582 0.000000 16 C 5.434275 2.956686 2.519003 1.506615 2.483366 17 C 7.215586 4.762393 4.811289 3.914167 4.678166 18 C 6.677825 4.354930 4.269538 3.669996 4.344956 19 C 10.407977 8.932880 8.939012 8.923497 9.256137 20 C 7.403257 5.333050 5.288330 4.936958 5.476343 21 C 8.391730 6.365232 6.524807 6.143522 6.766184 22 C 9.277795 7.445272 7.594942 7.343096 7.880521 23 C 9.278839 7.635958 7.630133 7.537696 7.919476 24 C 8.396317 6.804145 6.609838 6.600680 6.860255 25 C 7.412680 5.607028 5.352742 5.237718 5.549544 26 C 3.204914 2.506328 1.524002 2.531157 3.007158 27 C 3.587849 3.567805 2.536758 3.624012 3.676453 28 C 4.217587 4.697862 3.806900 4.769330 4.685515 29 C 4.521862 5.053486 4.347886 5.121482 5.139300 30 C 4.218852 4.367513 3.843107 4.414574 4.681716 31 C 3.563528 3.090532 2.553902 3.112149 3.644767 32 H 3.131930 4.459646 5.181403 6.616776 7.566016 33 H 1.081521 2.857832 3.534898 4.811596 5.839048 34 H 4.335974 2.641039 1.931136 2.514716 3.078152 35 H 4.880568 2.763634 2.165414 1.093049 2.160093 36 H 8.138665 5.719219 5.869305 4.950120 5.679229 37 H 8.627178 6.511587 6.807006 6.303948 7.043404 38 H 10.116532 8.304729 8.554890 8.274606 8.861822 39 H 8.651096 7.269189 6.959514 7.081227 7.203034 40 H 6.859527 5.126923 4.641037 4.613299 4.772047 41 H 3.896890 3.818954 2.739077 3.875388 3.820021 42 H 5.345479 6.098432 5.430804 6.173393 6.108634 43 H 4.874331 5.044110 4.688131 5.085061 5.398933 44 H 2.738727 1.091277 2.188682 2.812187 4.235757 45 H 3.312567 1.091479 2.178692 2.764586 4.187953 46 H 5.997292 4.197185 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169953 1.092060 48 H 5.787805 4.239954 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595680 2.535430 1.474295 4.228294 0.000000 21 C 4.715908 3.024653 2.501997 3.721348 1.400941 22 C 5.973039 4.402544 3.774236 2.455082 2.421032 23 C 6.315578 5.195900 4.264229 1.438281 2.790013 24 C 5.539749 4.939029 3.765011 2.455297 2.420997 25 C 4.155519 3.758540 2.487135 3.722535 1.400321 26 C 3.861075 6.236515 5.759897 10.323089 6.779291 27 C 4.887445 7.253949 6.587896 10.602170 7.421273 28 C 6.137511 8.538913 7.937881 11.949961 8.802697 29 C 6.574837 8.974075 8.561756 12.972723 9.575970 30 C 5.854056 8.178050 7.946992 12.753252 9.093319 31 C 4.505952 6.812625 6.585394 11.492670 7.752486 32 H 6.796832 8.031539 7.134226 9.002561 7.240027 33 H 5.689137 7.595899 7.198525 11.306416 8.075386 34 H 2.495760 4.251769 3.235772 7.130290 3.835122 35 H 2.120692 4.258425 4.328406 9.804141 5.703487 36 H 3.489001 1.079841 2.209635 6.601184 2.936187 37 H 4.817962 2.735491 2.724587 4.588734 2.160623 38 H 6.862040 5.069072 4.649683 2.673029 3.405686 39 H 6.185236 5.879288 4.636429 2.673535 3.405708 40 H 3.775724 4.026665 2.685350 4.598118 2.150419 41 H 4.926014 7.182849 6.340637 9.870759 6.988757 42 H 7.640071 10.040847 9.639953 13.998125 10.649516 43 H 6.487418 8.717753 8.630198 13.626625 9.850533 44 H 3.344530 5.071075 4.942028 9.817116 6.063152 45 H 2.570075 3.922013 3.504007 8.052685 4.427795 46 H 2.756711 4.791888 4.175162 8.555551 5.069940 47 H 2.695442 4.495051 4.396449 9.427554 5.581884 48 H 3.437630 5.711889 5.399767 10.230728 6.521868 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416987 2.791748 2.407523 1.386992 0.000000 26 C 8.039243 9.088201 9.051452 7.958948 6.743623 27 C 8.741831 9.660637 9.427684 8.221751 7.128777 28 C 10.123706 11.046626 10.796267 9.572134 8.499461 29 C 10.855926 11.877895 11.756407 10.590706 9.437961 30 C 10.305134 11.424344 11.464051 10.394500 9.156321 31 C 8.941859 10.082098 10.177208 9.156433 7.889095 32 H 8.037822 8.492142 8.202526 7.416683 6.901124 33 H 9.087094 10.060655 10.124652 9.229691 8.164017 34 H 5.159250 6.045093 5.876350 4.760318 3.578679 35 H 6.797744 8.069432 8.394881 7.546083 6.169959 36 H 2.925091 4.245392 5.260853 5.279019 4.282764 37 H 1.084706 2.135951 3.387035 3.875675 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392360 2.145562 1.083807 41 H 8.330658 9.134825 8.768149 7.507119 6.515350 42 H 11.935314 12.947735 12.800237 11.615226 10.482629 43 H 11.012019 12.183267 12.308797 11.288497 10.018339 44 H 7.008946 8.169724 8.489892 7.733346 6.498662 45 H 5.362439 6.454205 6.740811 6.028703 4.846023 46 H 6.426864 7.412519 7.281878 6.126455 4.894984 47 H 6.781596 7.935072 8.076537 7.110813 5.798568 48 H 7.826531 8.927440 8.917144 7.806419 6.524477 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254166 7.026241 7.080639 33 H 3.040263 3.527264 3.895293 3.877561 3.430229 34 H 3.200040 3.616565 5.002555 5.884002 5.639313 35 H 2.742173 4.021552 4.969120 5.020730 4.064971 36 H 7.287507 8.327874 9.606335 10.008016 9.165476 37 H 8.326374 9.167646 10.531394 11.147386 10.472909 38 H 10.061807 10.679210 12.065353 12.865140 12.364968 39 H 8.196503 8.277263 9.579774 10.692880 10.636842 40 H 5.934709 6.204138 7.555393 8.545957 8.357420 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744272 3.987370 4.914036 4.965442 4.031950 45 H 3.457135 4.471223 5.688213 6.113004 5.416579 46 H 3.348282 3.695849 4.802806 5.519175 5.292197 47 H 4.008169 4.731924 5.658275 5.991894 5.437163 48 H 2.668167 3.178415 3.940007 4.283148 3.913528 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974551 4.164678 0.000000 34 H 4.434889 4.950628 4.913444 0.000000 35 H 2.795590 7.125435 4.725421 3.519426 0.000000 36 H 7.804245 8.852225 8.521331 5.292190 5.201299 37 H 9.091272 8.502331 9.252731 5.687963 6.804477 38 H 11.009227 9.259686 10.901101 7.068882 8.938571 39 H 9.471201 7.453014 9.514882 5.040386 8.089239 40 H 7.146335 6.509101 7.576653 2.788390 5.628607 41 H 3.371774 5.127264 4.112868 3.184804 4.515873 42 H 3.388295 7.785671 4.639524 6.936892 6.027641 43 H 2.134418 7.874706 3.947431 6.557148 4.532974 44 H 2.797414 5.164554 2.698689 3.628778 2.582700 45 H 4.098320 4.601375 3.800510 2.523096 3.094036 46 H 4.289828 7.314873 6.172600 2.630078 3.062831 47 H 4.443123 8.542940 6.760336 3.901363 2.515374 48 H 3.113509 7.776557 5.645941 3.729983 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.305763 0.000000 38 H 4.709727 2.464665 0.000000 39 H 6.293371 4.959749 4.301511 0.000000 40 H 4.752425 4.297733 4.959515 2.479671 0.000000 41 H 8.259619 8.869220 10.176403 7.457869 5.543178 42 H 11.070225 12.230483 13.939278 11.678502 9.571332 43 H 9.653185 11.093971 13.090591 11.585186 9.263850 44 H 5.957444 7.007586 8.972088 8.262163 6.071220 45 H 4.828112 5.471233 7.275471 6.601092 4.537869 46 H 5.804968 6.862495 8.439959 6.354581 4.009899 47 H 5.388668 6.970212 8.868763 7.527462 5.132507 48 H 6.710754 8.106133 9.919312 8.072149 5.681442 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962653 4.503879 0.000000 45 H 4.552243 7.168350 6.065375 1.778309 0.000000 46 H 3.524328 6.482482 6.128977 4.755612 4.375885 47 H 4.897002 6.912710 6.021869 4.917778 4.847728 48 H 3.518089 5.185996 4.624899 4.443379 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360637 0.0722583 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112801621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000094 -0.000003289 -0.000001419 2 9 -0.000000876 -0.000001454 -0.000000318 3 9 0.000001274 0.000003258 0.000001034 4 8 0.000000610 0.000001071 0.000000026 5 7 -0.000001764 0.000000729 0.000001201 6 7 -0.000002250 0.000001222 0.000000791 7 7 -0.000002791 0.000002055 0.000001633 8 7 0.000000474 -0.000000880 -0.000000512 9 7 0.000001169 0.000001273 0.000000115 10 6 -0.000003282 0.000002863 0.000002543 11 6 -0.000002857 0.000001523 0.000001646 12 6 -0.000001774 -0.000000216 0.000000402 13 6 -0.000000036 0.000000025 -0.000000180 14 6 0.000000485 -0.000001246 -0.000000731 15 6 0.000002111 -0.000000860 -0.000001042 16 6 0.000000742 -0.000001718 -0.000000910 17 6 0.000000227 -0.000002959 -0.000001480 18 6 0.000000396 -0.000001772 -0.000000681 19 6 0.000001249 0.000000609 0.000000092 20 6 0.000000708 -0.000001100 -0.000000742 21 6 0.000000131 -0.000001761 -0.000000825 22 6 0.000000263 -0.000001097 -0.000000609 23 6 0.000000888 0.000000155 -0.000000469 24 6 0.000001520 0.000000662 0.000000133 25 6 0.000001050 0.000000297 -0.000000246 26 6 -0.000000090 0.000000483 0.000000348 27 6 0.000000720 0.000001689 0.000000436 28 6 0.000000655 0.000002113 0.000000832 29 6 0.000000260 0.000001360 0.000000515 30 6 -0.000000367 0.000000217 0.000000214 31 6 -0.000000633 -0.000000065 0.000000200 32 1 -0.000003040 0.000003194 0.000002281 33 1 -0.000002841 0.000000908 0.000001178 34 1 0.000000515 0.000000499 0.000000327 35 1 0.000000153 -0.000001747 -0.000000862 36 1 -0.000000069 -0.000003597 -0.000001670 37 1 -0.000000424 -0.000002654 -0.000001002 38 1 -0.000000105 -0.000001584 -0.000000637 39 1 0.000001899 0.000001687 0.000000143 40 1 0.000001670 0.000000588 -0.000000249 41 1 0.000001036 0.000002244 0.000000667 42 1 0.000000252 0.000001784 0.000000698 43 1 -0.000000730 -0.000000396 0.000000043 44 1 -0.000002056 -0.000000927 0.000000144 45 1 -0.000001527 -0.000000671 0.000000222 46 1 0.000002494 -0.000000188 -0.000000832 47 1 0.000002494 -0.000001750 -0.000001531 48 1 0.000002159 -0.000000579 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000098 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= 7.78D-11 DEPred=-3.17D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.23429288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38401 0.61599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 -0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 -0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02020 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.981194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963100 7.944655 6.662058 2 9 0 -2.015816 10.801256 2.890757 3 9 0 2.345763 9.537589 -0.061181 4 8 0 1.107319 8.410650 4.436708 5 7 0 1.135625 11.166864 5.059068 6 7 0 2.179982 10.896525 5.867477 7 7 0 2.709423 12.546136 4.417477 8 7 0 -0.482216 7.355779 6.490056 9 7 0 3.711433 4.228776 12.043191 10 6 0 3.096560 11.747796 5.447576 11 6 0 1.470214 12.146310 4.199430 12 6 0 -0.086489 10.391528 5.136529 13 6 0 -0.045265 9.172138 4.180294 14 6 0 -1.329623 8.305962 4.364292 15 6 0 -1.301493 7.077249 3.445371 16 6 0 -1.462130 7.859054 5.796984 17 6 0 -2.194835 7.254652 8.034014 18 6 0 -0.875705 7.013223 7.768946 19 6 0 2.937637 4.701783 11.323405 20 6 0 0.107760 6.425897 8.697058 21 6 0 -0.142583 6.375394 10.074524 22 6 0 0.779811 5.808008 10.939369 23 6 0 1.975764 5.288767 10.429591 24 6 0 2.242235 5.341693 9.057260 25 6 0 1.310295 5.908159 8.200316 26 6 0 0.058552 9.665424 2.742076 27 6 0 1.172733 9.356796 1.962744 28 6 0 1.261845 9.847923 0.669273 29 6 0 0.281026 10.645947 0.102853 30 6 0 -0.835393 10.960032 0.871427 31 6 0 -0.924256 10.467934 2.162696 32 1 0 4.075207 11.799058 5.903077 33 1 0 0.787047 12.529988 3.453935 34 1 0 0.981011 7.981531 5.302121 35 1 0 -2.195636 8.925335 4.117000 36 1 0 -2.751455 7.049476 8.936307 37 1 0 -1.056417 6.797225 10.478938 38 1 0 0.584986 5.771999 12.005135 39 1 0 3.171303 4.938330 8.670626 40 1 0 1.505909 5.946849 7.135010 41 1 0 1.964480 8.741327 2.369804 42 1 0 0.393649 11.009090 -0.911522 43 1 0 -1.635860 11.580315 0.485803 44 1 0 -0.933770 11.037845 4.901423 45 1 0 -0.172739 10.050797 6.169869 46 1 0 -0.412602 6.478400 3.654149 47 1 0 -2.188495 6.461705 3.609472 48 1 0 -1.281049 7.383840 2.397179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824960 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662365 4.225984 4.799452 0.000000 5 N 5.454517 3.842762 5.507805 2.825748 0.000000 6 N 5.982992 5.145353 6.084667 3.062235 1.348069 7 N 7.641289 5.263398 5.407585 4.435015 2.188806 8 N 2.555611 5.213271 7.461666 2.802786 4.380583 9 N 9.344182 12.639855 13.287752 9.062453 10.175944 10 C 7.256606 5.793932 5.982901 4.014408 2.081751 11 C 6.585797 3.959065 5.071964 3.760738 1.345452 12 C 4.072999 2.988925 5.801832 2.416362 1.449382 13 C 4.022392 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883041 2.440264 3.839912 15 C 3.722956 3.832243 5.625980 2.926275 5.026780 16 C 1.734530 4.172443 7.185793 2.959168 4.270182 17 C 1.717148 6.250083 9.558295 5.018083 5.936975 18 C 2.539682 6.280587 8.835222 4.121770 5.351787 19 C 8.189205 11.526050 12.383220 8.033203 9.180765 20 C 3.984725 7.574066 9.560232 4.805096 6.063683 21 C 4.697108 8.643135 10.905221 6.122866 7.053142 22 C 6.072070 9.875638 11.720668 7.011819 7.963786 23 C 6.755770 10.156489 11.324561 6.812855 8.006272 24 C 6.293482 9.271655 10.038038 5.661804 7.151416 25 C 4.977495 7.949644 9.082801 4.524202 6.127963 26 C 5.240009 2.369647 3.620210 2.355026 2.963589 27 C 6.417383 3.621397 2.346265 2.649522 3.586773 28 C 7.575359 4.072701 1.343409 4.035245 4.585394 29 C 7.800289 3.615524 2.349150 4.945869 5.056260 30 C 6.866662 2.344419 3.607334 4.794238 4.632929 31 C 5.546898 1.353765 4.062536 3.678430 3.622235 32 H 8.060412 6.868059 6.608902 4.737078 3.123005 33 H 6.736537 3.340917 4.872380 4.247042 2.134494 34 H 4.172146 4.769329 5.748814 0.974185 3.198333 35 H 2.833382 2.248353 6.201319 3.358069 4.124226 36 H 2.453232 7.153020 10.636123 6.081885 6.862599 37 H 4.418213 8.633262 11.409581 6.617661 7.298890 38 H 6.771840 10.729841 12.762287 8.032210 8.812243 39 H 7.120620 9.730724 9.903491 5.851760 7.482110 40 H 4.918023 7.347210 8.086033 3.675598 5.629849 41 H 6.583250 4.511924 2.586328 2.261894 3.715155 42 H 8.832760 4.506222 2.588272 5.988722 6.018585 43 H 7.288740 2.556385 4.508353 5.760336 5.363471 44 H 4.097053 2.295556 6.134618 3.359190 2.079397 45 H 3.530467 3.835713 6.740342 2.707855 2.047267 46 H 4.207430 4.673345 5.547151 2.579951 5.133469 47 H 3.481010 4.402054 6.595017 3.917282 5.940507 48 H 4.618767 3.530189 4.882206 3.304289 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473454 6.435989 0.000000 9 N 9.216489 11.328460 7.629033 0.000000 10 C 1.319505 1.359532 5.760574 10.020771 0.000000 11 C 2.201843 1.320244 5.657573 11.368157 2.088464 12 C 2.434379 3.602291 3.347298 10.005283 3.473905 13 C 3.282045 4.362158 2.970705 10.018720 4.255711 14 C 4.613883 5.856262 2.477866 10.049934 5.710588 15 C 5.707376 6.851362 3.165265 10.352088 6.720543 16 C 4.743014 6.424455 1.301486 8.885931 6.002170 17 C 6.090661 8.070371 2.308051 7.753285 7.407892 18 C 5.294605 7.395851 1.381209 6.860331 6.601804 19 C 8.289513 10.453603 6.488479 1.157837 9.175888 20 C 5.682179 7.908274 2.466498 5.386131 6.914815 21 C 6.598044 8.843878 3.731611 4.830844 7.795088 22 C 7.319671 9.573967 4.876955 3.508105 8.414760 23 C 7.231981 9.452682 5.082730 2.596118 8.233815 24 C 6.405837 8.581949 4.250848 3.508976 7.402556 25 C 5.575150 7.767250 2.869440 4.832544 6.698483 26 C 3.972935 4.258238 4.435566 11.375914 4.570065 27 C 4.316509 4.308017 5.219145 11.591246 4.643494 28 C 5.381809 4.839924 6.567651 12.920577 5.459658 29 C 6.074514 5.303189 7.225241 13.982827 6.140633 30 C 5.835841 5.258890 6.684637 13.812739 6.084568 31 C 4.852359 4.754639 5.348547 12.571432 5.347471 32 H 2.099454 2.151859 6.391977 9.754102 1.080675 33 H 3.230116 2.150396 6.132006 12.297864 3.149647 34 H 3.202242 4.960406 1.985897 8.184155 4.322205 35 H 5.108404 6.104104 3.321251 10.944205 6.143619 36 H 6.966820 8.969632 3.350734 7.705712 8.273133 37 H 6.967361 9.163670 4.068522 5.637039 8.189626 38 H 8.153259 10.391088 5.836384 3.486783 9.220614 39 H 6.658863 8.728191 4.893582 3.488467 7.534087 40 H 5.153669 7.237680 2.520652 5.648571 6.247286 41 H 4.114005 4.384572 4.988240 10.816163 4.448948 42 H 7.011311 6.010287 8.300433 14.993497 6.949068 43 H 6.632544 5.939054 7.431599 14.704146 6.858793 44 H 3.263232 3.972657 4.035501 10.906245 4.128664 45 H 2.518332 4.195766 2.731559 9.136664 3.753642 46 H 5.580336 6.866377 2.969345 9.614806 6.580055 47 H 6.621919 7.852565 3.465331 10.531986 7.697609 48 H 6.029981 6.830430 4.170200 11.310387 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956689 2.519004 1.506616 2.483366 17 C 7.215603 4.762408 4.811295 3.914167 4.678159 18 C 6.677826 4.354930 4.269540 3.669997 4.344962 19 C 10.407946 8.932859 8.939006 8.923501 9.256159 20 C 7.403247 5.333041 5.288328 4.936960 5.476355 21 C 8.391741 6.365239 6.524815 6.143526 6.766191 22 C 9.277796 7.445272 7.594947 7.343100 7.880533 23 C 9.278814 7.635939 7.630128 7.537699 7.919496 24 C 8.396269 6.804110 6.609823 6.600682 6.860281 25 C 7.412637 5.606995 5.352726 5.237719 5.549568 26 C 3.204913 2.506327 1.524001 2.531157 3.007158 27 C 3.587847 3.567803 2.536758 3.624013 3.676454 28 C 4.217583 4.697860 3.806900 4.769331 4.685516 29 C 4.521858 5.053484 4.347885 5.121483 5.139300 30 C 4.218849 4.367511 3.843107 4.414574 4.681714 31 C 3.563526 3.090530 2.553902 3.112149 3.644764 32 H 3.131930 4.459647 5.181407 6.616779 7.566023 33 H 1.081521 2.857831 3.534896 4.811594 5.839044 34 H 4.335970 2.641034 1.931136 2.514718 3.078160 35 H 4.880566 2.763632 2.165413 1.093049 2.160093 36 H 8.138686 5.719237 5.869312 4.950120 5.679220 37 H 8.627212 6.511613 6.807023 6.303953 7.043404 38 H 10.116546 8.304737 8.554899 8.274610 8.861830 39 H 8.651027 7.269141 6.959491 7.081228 7.203066 40 H 6.859462 5.126872 4.641010 4.613299 4.772080 41 H 3.896888 3.818953 2.739078 3.875389 3.820024 42 H 5.345474 6.098430 5.430804 6.173394 6.108634 43 H 4.874328 5.044108 4.688131 5.085062 5.398931 44 H 2.738727 1.091277 2.188682 2.812187 4.235756 45 H 3.312567 1.091479 2.178692 2.764586 4.187954 46 H 5.997293 4.197186 2.769114 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169953 1.092060 48 H 5.787805 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024652 2.501996 3.721348 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539749 4.939031 3.765011 2.455297 2.420997 25 C 4.155519 3.758542 2.487135 3.722536 1.400320 26 C 3.861076 6.236520 5.759898 10.323085 6.779290 27 C 4.887446 7.253953 6.587899 10.602170 7.421275 28 C 6.137512 8.538917 7.937884 11.949961 8.802699 29 C 6.574838 8.974078 8.561758 12.972721 9.575971 30 C 5.854057 8.178055 7.946993 12.753247 9.093318 31 C 4.505953 6.812630 6.585395 11.492664 7.752484 32 H 6.796836 8.031559 7.134228 9.002519 7.240016 33 H 5.689138 7.595914 7.198524 11.306387 8.075376 34 H 2.495762 4.251775 3.235775 7.130287 3.835122 35 H 2.120691 4.258424 4.328406 9.804140 5.703486 36 H 3.489001 1.079841 2.209635 6.601187 2.936188 37 H 4.817964 2.735487 2.724586 4.588733 2.160623 38 H 6.862042 5.069070 4.649683 2.673029 3.405686 39 H 6.185236 5.879291 4.636429 2.673536 3.405708 40 H 3.775724 4.026669 2.685351 4.598118 2.150419 41 H 4.926015 7.182853 6.340641 9.870761 6.988760 42 H 7.640072 10.040850 9.639955 13.998123 10.649517 43 H 6.487420 8.717758 8.630199 13.626618 9.850531 44 H 3.344533 5.071090 4.942028 9.817094 6.063142 45 H 2.570079 3.922032 3.504006 8.052660 4.427783 46 H 2.756712 4.791883 4.175171 8.555581 5.069957 47 H 2.695441 4.495039 4.396454 9.427583 5.581899 48 H 3.437629 5.711883 5.399773 10.230751 6.521880 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039251 9.088206 9.051449 7.958936 6.743611 27 C 8.741841 9.660645 9.427684 8.221742 7.128767 28 C 10.123716 11.046635 10.796268 9.572126 8.499452 29 C 10.855934 11.877901 11.756405 10.590697 9.437952 30 C 10.305140 11.424347 11.464047 10.394489 9.156310 31 C 8.941864 10.082100 10.177203 9.156420 7.889083 32 H 8.037839 8.492146 8.202493 7.416618 6.901068 33 H 9.087103 10.060655 10.124629 9.229648 8.163978 34 H 5.159261 6.045101 5.876348 4.760304 3.578663 35 H 6.797744 8.069432 8.394880 7.546082 6.169957 36 H 2.925088 4.245391 5.260855 5.279024 4.282768 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330670 9.134837 8.768151 7.507112 6.515341 42 H 11.935322 12.947741 12.800236 11.615218 10.482621 43 H 11.012024 12.183269 12.308791 11.288485 10.018328 44 H 7.008952 8.169721 8.489872 7.733313 6.498631 45 H 5.362446 6.454203 6.740789 6.028664 4.845984 46 H 6.426877 7.412537 7.281905 6.126489 4.895016 47 H 6.781601 7.935083 8.076563 7.110850 5.798602 48 H 7.826539 8.927452 8.917164 7.806444 6.524500 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538758 5.469480 6.254169 7.026242 7.080640 33 H 3.040259 3.527258 3.895285 3.877554 3.430222 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742173 4.021553 4.969122 5.020731 4.064973 36 H 7.287512 8.327878 9.606338 10.008020 9.165481 37 H 8.326390 9.167665 10.531412 11.147402 10.472922 38 H 10.061817 10.679224 12.065366 12.865150 12.364976 39 H 8.196483 8.277246 9.579759 10.692864 10.636824 40 H 5.934687 6.204118 7.555375 8.545941 8.357403 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031948 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348281 3.695849 4.802806 5.519173 5.292195 47 H 4.008168 4.731926 5.658277 5.991894 5.437162 48 H 2.668166 3.178418 3.940010 4.283148 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384119 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950627 4.913438 0.000000 35 H 2.795590 7.125435 4.725418 3.519427 0.000000 36 H 7.804250 8.852250 8.521350 5.292196 5.201298 37 H 9.091285 8.502376 9.252761 5.687982 6.804478 38 H 11.009234 9.259708 10.901113 7.068894 8.938571 39 H 9.471181 7.452916 9.514820 5.040364 8.089236 40 H 7.146315 6.509017 7.576595 2.788356 5.628605 41 H 3.371774 5.127271 4.112863 3.184805 4.515874 42 H 3.388295 7.785672 4.639516 6.936892 6.027642 43 H 2.134419 7.874706 3.947425 6.557148 4.532975 44 H 2.797412 5.164552 2.698689 3.628774 2.582697 45 H 4.098319 4.601374 3.800510 2.523091 3.094033 46 H 4.289826 7.314883 6.172597 2.630089 3.062831 47 H 4.443122 8.542946 6.760333 3.901372 2.515375 48 H 3.113506 7.776565 5.645936 3.729992 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305753 0.000000 38 H 4.709723 2.464664 0.000000 39 H 6.293376 4.959749 4.301510 0.000000 40 H 4.752432 4.297734 4.959515 2.479670 0.000000 41 H 8.259623 8.869240 10.176420 7.457852 5.543156 42 H 11.070229 12.230498 13.939289 11.678487 9.571316 43 H 9.653190 11.093983 13.090596 11.585168 9.263834 44 H 5.957462 7.007608 8.972094 8.262118 6.071176 45 H 4.828135 5.471261 7.275478 6.601039 4.537812 46 H 5.804960 6.862500 8.439974 6.354622 4.009941 47 H 5.388652 6.970204 8.868768 7.527508 5.132555 48 H 6.710744 8.106134 9.919322 8.072180 5.681472 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962650 4.503877 0.000000 45 H 4.552242 7.168349 6.065374 1.778310 0.000000 46 H 3.524329 6.482480 6.128974 4.755612 4.375888 47 H 4.897005 6.912711 6.021868 4.917777 4.847730 48 H 3.518094 5.185996 4.624895 4.443377 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113880226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000010 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2197 1114. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000003233 -0.000001412 2 9 -0.000001021 -0.000001371 -0.000000295 3 9 0.000001229 0.000003267 0.000001065 4 8 0.000000502 0.000001000 0.000000238 5 7 -0.000002100 0.000000806 0.000001006 6 7 -0.000002291 0.000001553 0.000001348 7 7 -0.000003159 0.000002439 0.000001953 8 7 0.000000602 -0.000000980 -0.000000608 9 7 0.000001250 0.000001196 0.000000158 10 6 -0.000002842 0.000002361 0.000002006 11 6 -0.000002739 0.000001337 0.000001426 12 6 -0.000001594 -0.000000235 0.000000356 13 6 -0.000000031 -0.000000041 0.000000031 14 6 0.000000602 -0.000001177 -0.000000719 15 6 0.000002056 -0.000000922 -0.000001057 16 6 0.000000565 -0.000001690 -0.000000853 17 6 0.000000201 -0.000002955 -0.000001361 18 6 0.000000408 -0.000001687 -0.000000843 19 6 0.000001039 0.000000750 -0.000000077 20 6 0.000000603 -0.000001068 -0.000000727 21 6 0.000000135 -0.000001710 -0.000000741 22 6 0.000000272 -0.000001095 -0.000000561 23 6 0.000000948 0.000000104 -0.000000258 24 6 0.000001423 0.000000718 -0.000000084 25 6 0.000001243 0.000000142 -0.000000292 26 6 0.000000052 0.000000465 0.000000233 27 6 0.000000616 0.000001681 0.000000558 28 6 0.000000695 0.000002126 0.000000686 29 6 0.000000215 0.000001392 0.000000573 30 6 -0.000000373 0.000000217 0.000000200 31 6 -0.000000446 -0.000000199 0.000000005 32 1 -0.000003039 0.000003189 0.000002339 33 1 -0.000002751 0.000000931 0.000001269 34 1 0.000000532 0.000000600 0.000000120 35 1 0.000000157 -0.000001849 -0.000000855 36 1 -0.000000073 -0.000003651 -0.000001606 37 1 -0.000000431 -0.000002595 -0.000000994 38 1 -0.000000112 -0.000001549 -0.000000662 39 1 0.000001914 0.000001643 0.000000127 40 1 0.000001646 0.000000574 -0.000000238 41 1 0.000001006 0.000002268 0.000000688 42 1 0.000000269 0.000001776 0.000000699 43 1 -0.000000766 -0.000000395 0.000000059 44 1 -0.000001990 -0.000000980 0.000000215 45 1 -0.000001605 -0.000000658 0.000000187 46 1 0.000002499 -0.000000163 -0.000000837 47 1 0.000002532 -0.000001734 -0.000001534 48 1 0.000002182 -0.000000597 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001380 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 0.000000021 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= -7.69D-11 DEPred=-4.98D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.07773061D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 -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 0.000014 0.000004 NO Predicted change in Energy=-3.313732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.944638 6.662052 2 9 0 -2.015813 10.801264 2.890762 3 9 0 2.345756 9.537585 -0.061185 4 8 0 1.107316 8.410642 4.436703 5 7 0 1.135633 11.166855 5.059068 6 7 0 2.179990 10.896512 5.867476 7 7 0 2.709435 12.546124 4.417478 8 7 0 -0.482217 7.355782 6.490056 9 7 0 3.711439 4.228801 12.043198 10 6 0 3.096570 11.747781 5.447577 11 6 0 1.470225 12.146301 4.199432 12 6 0 -0.086483 10.391523 5.136530 13 6 0 -0.045265 9.172135 4.180293 14 6 0 -1.329627 8.305964 4.364292 15 6 0 -1.301505 7.077254 3.445367 16 6 0 -1.462132 7.859052 5.796983 17 6 0 -2.194840 7.254637 8.034008 18 6 0 -0.875707 7.013219 7.768944 19 6 0 2.937642 4.701802 11.323411 20 6 0 0.107759 6.425898 8.697057 21 6 0 -0.142592 6.375380 10.074522 22 6 0 0.779804 5.808000 10.939368 23 6 0 1.975767 5.288780 10.429595 24 6 0 2.242246 5.341721 9.057265 25 6 0 1.310305 5.908180 8.200319 26 6 0 0.058551 9.665423 2.742075 27 6 0 1.172729 9.356793 1.962741 28 6 0 1.261841 9.847922 0.669271 29 6 0 0.281023 10.645952 0.102854 30 6 0 -0.835393 10.960040 0.871431 31 6 0 -0.924256 10.467939 2.162699 32 1 0 4.075217 11.799041 5.903077 33 1 0 0.787059 12.529982 3.453937 34 1 0 0.981009 7.981525 5.302117 35 1 0 -2.195638 8.925342 4.117005 36 1 0 -2.751462 7.049454 8.936299 37 1 0 -1.056436 6.797195 10.478933 38 1 0 0.584972 5.771981 12.005133 39 1 0 3.171322 4.938373 8.670634 40 1 0 1.505926 5.946882 7.135016 41 1 0 1.964474 8.741319 2.369798 42 1 0 0.393646 11.009096 -0.911520 43 1 0 -1.635858 11.580327 0.485809 44 1 0 -0.933762 11.037844 4.901427 45 1 0 -0.172732 10.050791 6.169869 46 1 0 -0.412615 6.478400 3.654139 47 1 0 -2.188509 6.461712 3.609470 48 1 0 -1.281064 7.383847 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824966 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662368 4.225984 4.799451 0.000000 5 N 5.454531 3.842762 5.507805 2.825748 0.000000 6 N 5.983006 5.145353 6.084668 3.062237 1.348069 7 N 7.641303 5.263399 5.407587 4.435016 2.188806 8 N 2.555611 5.213269 7.461666 2.802785 4.380576 9 N 9.344182 12.639848 13.287753 9.062451 10.175925 10 C 7.256619 5.793932 5.982905 4.014411 2.081751 11 C 6.585810 3.959065 5.071964 3.760738 1.345452 12 C 4.073012 2.988925 5.801831 2.416362 1.449382 13 C 4.022397 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883042 2.440265 3.839912 15 C 3.722948 3.832241 5.625980 2.926276 5.026780 16 C 1.734530 4.172444 7.185793 2.959168 4.270183 17 C 1.717148 6.250087 9.558296 5.018086 5.936984 18 C 2.539682 6.280587 8.835223 4.121772 5.351786 19 C 8.189205 11.526044 12.383220 8.033201 9.180748 20 C 3.984725 7.574064 9.560232 4.805095 6.063676 21 C 4.697108 8.643136 10.905227 6.122872 7.053146 22 C 6.072070 9.875637 11.720673 7.011823 7.963785 23 C 6.755770 10.156485 11.324562 6.812854 8.006257 24 C 6.293483 9.271647 10.038034 5.661797 7.151389 25 C 4.977496 7.949636 9.082797 4.524193 6.127939 26 C 5.240013 2.369647 3.620210 2.355026 2.963589 27 C 6.417386 3.621397 2.346265 2.649522 3.586773 28 C 7.575361 4.072701 1.343409 4.035244 4.585393 29 C 7.800292 3.615524 2.349150 4.945869 5.056259 30 C 6.866666 2.344419 3.607334 4.794238 4.632928 31 C 5.546903 1.353765 4.062536 3.678430 3.622234 32 H 8.060425 6.868060 6.608907 4.737081 3.123005 33 H 6.736550 3.340916 4.872378 4.247041 2.134493 34 H 4.172150 4.769329 5.748815 0.974185 3.198329 35 H 2.833382 2.248353 6.201320 3.358069 4.124225 36 H 2.453231 7.153025 10.636125 6.081888 6.862610 37 H 4.418212 8.633267 11.409590 6.617671 7.298906 38 H 6.771839 10.729842 12.762295 8.032216 8.812248 39 H 7.120621 9.730713 9.903483 5.851747 7.482074 40 H 4.918026 7.347200 8.086023 3.675581 5.629813 41 H 6.583251 4.511924 2.586328 2.261894 3.715155 42 H 8.832762 4.506222 2.588272 5.988722 6.018585 43 H 7.288744 2.556385 4.508353 5.760336 5.363471 44 H 4.097068 2.295556 6.134618 3.359190 2.079397 45 H 3.530483 3.835713 6.740342 2.707855 2.047267 46 H 4.207422 4.673343 5.547149 2.579952 5.133469 47 H 3.480996 4.402053 6.595018 3.917283 5.940507 48 H 4.618758 3.530187 4.882207 3.304291 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473447 6.435983 0.000000 9 N 9.216466 11.328436 7.629033 0.000000 10 C 1.319505 1.359532 5.760568 10.020746 0.000000 11 C 2.201843 1.320244 5.657567 11.368137 2.088464 12 C 2.434378 3.602291 3.347292 10.005270 3.473905 13 C 3.282046 4.362159 2.970703 10.018716 4.255713 14 C 4.613883 5.856262 2.477866 10.049936 5.710589 15 C 5.707378 6.851364 3.165271 10.352101 6.720546 16 C 4.743015 6.424457 1.301486 8.885931 6.002171 17 C 6.090670 8.070380 2.308050 7.753285 7.407901 18 C 5.294605 7.395851 1.381209 6.860332 6.601804 19 C 8.289493 10.453581 6.488479 1.157837 9.175865 20 C 5.682171 7.908267 2.466498 5.386131 6.914807 21 C 6.598050 8.843884 3.731612 4.830843 7.795094 22 C 7.319670 9.573966 4.876956 3.508105 8.414759 23 C 7.231963 9.452664 5.082730 2.596118 8.233796 24 C 6.405805 8.581918 4.250848 3.508976 7.402522 25 C 5.575120 7.767223 2.869440 4.832544 6.698453 26 C 3.972936 4.258239 4.435565 11.375911 4.570067 27 C 4.316511 4.308019 5.219145 11.591245 4.643497 28 C 5.381810 4.839926 6.567651 12.920576 5.459661 29 C 6.074515 5.303190 7.225241 13.982825 6.140635 30 C 5.835841 5.258890 6.684636 13.812735 6.084569 31 C 4.852360 4.754639 5.348546 12.571427 5.347472 32 H 2.099454 2.151859 6.391971 9.754073 1.080675 33 H 3.230116 2.150396 6.132000 12.297845 3.149647 34 H 3.202240 4.960404 1.985897 8.184153 4.322203 35 H 5.108404 6.104104 3.321250 10.944204 6.143619 36 H 6.966832 8.969644 3.350733 7.705713 8.273146 37 H 6.967380 9.163689 4.068524 5.637039 8.189646 38 H 8.153265 10.391095 5.836385 3.486783 9.220621 39 H 6.658818 8.728147 4.893581 3.488468 7.534038 40 H 5.153626 7.237640 2.520652 5.648570 6.247242 41 H 4.114007 4.384575 4.988240 10.816163 4.448952 42 H 7.011312 6.010288 8.300432 14.993495 6.949070 43 H 6.632544 5.939054 7.431598 14.704141 6.858794 44 H 3.263231 3.972656 4.035495 10.906230 4.128664 45 H 2.518331 4.195766 2.731551 9.136649 3.753641 46 H 5.580338 6.866378 2.969354 9.614824 6.580059 47 H 6.621921 7.852566 3.465339 10.532002 7.697611 48 H 6.029984 6.830432 4.170206 11.310401 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956690 2.519005 1.506616 2.483366 17 C 7.215612 4.762415 4.811299 3.914166 4.678155 18 C 6.677825 4.354930 4.269540 3.669998 4.344965 19 C 10.407928 8.932846 8.939002 8.923502 9.256171 20 C 7.403240 5.333035 5.288327 4.936961 5.476362 21 C 8.391746 6.365243 6.524818 6.143527 6.766195 22 C 9.277795 7.445271 7.594949 7.343102 7.880539 23 C 9.278799 7.635928 7.630124 7.537700 7.919507 24 C 8.396242 6.804091 6.609815 6.600683 6.860296 25 C 7.412613 5.606976 5.352718 5.237720 5.549582 26 C 3.204913 2.506326 1.524001 2.531157 3.007157 27 C 3.587847 3.567803 2.536758 3.624013 3.676454 28 C 4.217583 4.697860 3.806900 4.769331 4.685516 29 C 4.521858 5.053483 4.347885 5.121483 5.139299 30 C 4.218848 4.367511 3.843107 4.414574 4.681713 31 C 3.563526 3.090530 2.553902 3.112149 3.644763 32 H 3.131930 4.459647 5.181409 6.616781 7.566027 33 H 1.081521 2.857831 3.534896 4.811593 5.839042 34 H 4.335967 2.641032 1.931135 2.514720 3.078165 35 H 4.880566 2.763630 2.165413 1.093049 2.160093 36 H 8.138698 5.719246 5.869316 4.950119 5.679215 37 H 8.627229 6.511626 6.807032 6.303955 7.043404 38 H 10.116551 8.304741 8.554903 8.274612 8.861835 39 H 8.650989 7.269115 6.959479 7.081228 7.203084 40 H 6.859426 5.126846 4.640996 4.613300 4.772098 41 H 3.896889 3.818954 2.739077 3.875389 3.820024 42 H 5.345474 6.098429 5.430804 6.173394 6.108633 43 H 4.874327 5.044108 4.688131 5.085062 5.398930 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764586 4.187955 46 H 5.997293 4.197186 2.769114 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169953 1.092060 48 H 5.787805 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715910 3.024651 2.501996 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400320 26 C 3.861077 6.236523 5.759899 10.323082 6.779289 27 C 4.887446 7.253955 6.587899 10.602169 7.421275 28 C 6.137513 8.538918 7.937885 11.949960 8.802699 29 C 6.574839 8.974080 8.561758 12.972719 9.575970 30 C 5.854057 8.178057 7.946994 12.753243 9.093317 31 C 4.505954 6.812633 6.585395 11.492659 7.752483 32 H 6.796837 8.031568 7.134227 9.002493 7.240008 33 H 5.689139 7.595922 7.198524 11.306370 8.075370 34 H 2.495763 4.251778 3.235776 7.130285 3.835122 35 H 2.120691 4.258424 4.328405 9.804139 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817965 2.735485 2.724586 4.588733 2.160623 38 H 6.862042 5.069068 4.649683 2.673029 3.405687 39 H 6.185236 5.879292 4.636430 2.673536 3.405708 40 H 3.775725 4.026671 2.685352 4.598118 2.150419 41 H 4.926015 7.182854 6.340642 9.870762 6.988761 42 H 7.640072 10.040852 9.639956 13.998122 10.649517 43 H 6.487421 8.717761 8.630200 13.626614 9.850529 44 H 3.344535 5.071098 4.942027 9.817080 6.063137 45 H 2.570080 3.922041 3.504006 8.052645 4.427776 46 H 2.756712 4.791880 4.175177 8.555597 5.069967 47 H 2.695440 4.495032 4.396457 9.427597 5.581906 48 H 3.437629 5.711879 5.399776 10.230764 6.521887 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039255 9.088208 9.051446 7.958930 6.743604 27 C 8.741846 9.660649 9.427683 8.221736 7.128761 28 C 10.123721 11.046638 10.796267 9.572121 8.499447 29 C 10.855938 11.877903 11.756403 10.590692 9.437947 30 C 10.305143 11.424348 11.464044 10.394482 9.156305 31 C 8.941866 10.082101 10.177199 9.156413 7.889076 32 H 8.037845 8.492145 8.202472 7.416580 6.901036 33 H 9.087107 10.060654 10.124615 9.229624 8.163956 34 H 5.159266 6.045105 5.876346 4.760297 3.578655 35 H 6.797743 8.069431 8.394879 7.546081 6.169956 36 H 2.925087 4.245390 5.260856 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330676 9.134842 8.768152 7.507107 6.515335 42 H 11.935326 12.947744 12.800235 11.615213 10.482616 43 H 11.012026 12.183270 12.308788 11.288479 10.018322 44 H 7.008954 8.169719 8.489861 7.733295 6.498614 45 H 5.362449 6.454201 6.740776 6.028642 4.845962 46 H 6.426884 7.412547 7.281920 6.126508 4.895034 47 H 6.781602 7.935089 8.076576 7.110869 5.798620 48 H 7.826543 8.927459 8.917176 7.806459 6.524513 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254173 7.026245 7.080642 33 H 3.040258 3.527256 3.895283 3.877551 3.430220 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020732 4.064974 36 H 7.287515 8.327880 9.606340 10.008022 9.165484 37 H 8.326398 9.167673 10.531420 11.147410 10.472929 38 H 10.061821 10.679230 12.065372 12.865155 12.364979 39 H 8.196473 8.277236 9.579750 10.692855 10.636814 40 H 5.934675 6.204106 7.555366 8.545931 8.357393 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471222 5.688210 6.113001 5.416577 46 H 3.348279 3.695847 4.802803 5.519171 5.292192 47 H 4.008168 4.731926 5.658277 5.991895 5.437162 48 H 2.668166 3.178419 3.940011 4.283147 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950626 4.913435 0.000000 35 H 2.795591 7.125435 4.725417 3.519427 0.000000 36 H 7.804254 8.852263 8.521361 5.292200 5.201297 37 H 9.091291 8.502398 9.252777 5.687991 6.804478 38 H 11.009237 9.259716 10.901117 7.068900 8.938570 39 H 9.471171 7.452862 9.514786 5.040352 8.089235 40 H 7.146305 6.508970 7.576563 2.788338 5.628605 41 H 3.371775 5.127276 4.112861 3.184806 4.515875 42 H 3.388295 7.785674 4.639514 6.936892 6.027644 43 H 2.134419 7.874707 3.947424 6.557148 4.532977 44 H 2.797412 5.164552 2.698689 3.628772 2.582695 45 H 4.098318 4.601373 3.800510 2.523088 3.094032 46 H 4.289824 7.314887 6.172595 2.630096 3.062831 47 H 4.443122 8.542949 6.760332 3.901376 2.515375 48 H 3.113505 7.776569 5.645934 3.729998 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305748 0.000000 38 H 4.709721 2.464664 0.000000 39 H 6.293379 4.959748 4.301510 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869250 10.176427 7.457843 5.543144 42 H 11.070231 12.230506 13.939294 11.678478 9.571307 43 H 9.653194 11.093989 13.090599 11.585158 9.263825 44 H 5.957472 7.007619 8.972096 8.262093 6.071153 45 H 4.828147 5.471275 7.275481 6.601011 4.537782 46 H 5.804956 6.862503 8.439982 6.354645 4.009964 47 H 5.388642 6.970199 8.868770 7.527532 5.132580 48 H 6.710739 8.106135 9.919327 8.072198 5.681489 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962650 4.503877 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524328 6.482477 6.128971 4.755612 4.375890 47 H 4.897006 6.912711 6.021867 4.917776 4.847730 48 H 3.518096 5.185996 4.624893 4.443375 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114477681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000006 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000073 -0.000003233 -0.000001379 2 9 -0.000000990 -0.000001384 -0.000000327 3 9 0.000001236 0.000003275 0.000001069 4 8 0.000000523 0.000000979 0.000000301 5 7 -0.000002235 0.000000732 0.000001088 6 7 -0.000002307 0.000001681 0.000001429 7 7 -0.000003120 0.000002475 0.000002164 8 7 0.000000697 -0.000000984 -0.000000771 9 7 0.000001254 0.000001186 0.000000150 10 6 -0.000002780 0.000002317 0.000001758 11 6 -0.000002679 0.000001262 0.000001380 12 6 -0.000001398 -0.000000248 0.000000316 13 6 -0.000000173 -0.000000044 0.000000073 14 6 0.000000634 -0.000001142 -0.000000704 15 6 0.000002013 -0.000000895 -0.000001015 16 6 0.000000469 -0.000001726 -0.000000825 17 6 0.000000009 -0.000002897 -0.000001277 18 6 0.000000387 -0.000001646 -0.000000963 19 6 0.000000905 0.000000832 -0.000000192 20 6 0.000000581 -0.000001075 -0.000000604 21 6 0.000000090 -0.000001646 -0.000000649 22 6 0.000000382 -0.000001126 -0.000000608 23 6 0.000001045 0.000000034 -0.000000162 24 6 0.000001382 0.000000694 0.000000003 25 6 0.000001384 0.000000038 -0.000000375 26 6 0.000000064 0.000000507 0.000000161 27 6 0.000000636 0.000001668 0.000000569 28 6 0.000000714 0.000002113 0.000000658 29 6 0.000000193 0.000001414 0.000000562 30 6 -0.000000381 0.000000188 0.000000244 31 6 -0.000000509 -0.000000194 0.000000000 32 1 -0.000003075 0.000003183 0.000002341 33 1 -0.000002782 0.000000982 0.000001222 34 1 0.000000524 0.000000606 0.000000101 35 1 0.000000183 -0.000001891 -0.000000872 36 1 -0.000000040 -0.000003672 -0.000001589 37 1 -0.000000422 -0.000002566 -0.000001013 38 1 -0.000000127 -0.000001527 -0.000000657 39 1 0.000001893 0.000001638 0.000000111 40 1 0.000001613 0.000000581 -0.000000268 41 1 0.000001011 0.000002274 0.000000704 42 1 0.000000281 0.000001775 0.000000688 43 1 -0.000000775 -0.000000399 0.000000067 44 1 -0.000002023 -0.000000977 0.000000193 45 1 -0.000001646 -0.000000661 0.000000222 46 1 0.000002527 -0.000000178 -0.000000837 47 1 0.000002559 -0.000001720 -0.000001538 48 1 0.000002200 -0.000000602 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001380 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 0.000000039 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= 1.00D-11 DEPred=-3.31D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.58498429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 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2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -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 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.960346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963098 7.944663 6.662061 2 9 0 -2.015819 10.801252 2.890751 3 9 0 2.345767 9.537589 -0.061178 4 8 0 1.107319 8.410655 4.436711 5 7 0 1.135620 11.166868 5.059071 6 7 0 2.179974 10.896530 5.867484 7 7 0 2.709421 12.546138 4.417483 8 7 0 -0.482215 7.355778 6.490054 9 7 0 3.711432 4.228767 12.043185 10 6 0 3.096554 11.747798 5.447583 11 6 0 1.470212 12.146311 4.199432 12 6 0 -0.086494 10.391530 5.136528 13 6 0 -0.045266 9.172140 4.180294 14 6 0 -1.329622 8.305961 4.364292 15 6 0 -1.301489 7.077247 3.445372 16 6 0 -1.462129 7.859055 5.796984 17 6 0 -2.194832 7.254660 8.034016 18 6 0 -0.875703 7.013226 7.768946 19 6 0 2.937636 4.701776 11.323400 20 6 0 0.107761 6.425897 8.697057 21 6 0 -0.142577 6.375402 10.074525 22 6 0 0.779817 5.808013 10.939368 23 6 0 1.975764 5.288763 10.429588 24 6 0 2.242230 5.341682 9.057255 25 6 0 1.310291 5.908149 8.200312 26 6 0 0.058552 9.665424 2.742075 27 6 0 1.172735 9.356798 1.962746 28 6 0 1.261847 9.847923 0.669274 29 6 0 0.281027 10.645944 0.102851 30 6 0 -0.835394 10.960028 0.871423 31 6 0 -0.924258 10.467931 2.162693 32 1 0 4.075199 11.799061 5.903088 33 1 0 0.787048 12.529989 3.453934 34 1 0 0.981010 7.981534 5.302122 35 1 0 -2.195637 8.925332 4.116998 36 1 0 -2.751451 7.049487 8.936311 37 1 0 -1.056407 6.797241 10.478940 38 1 0 0.584995 5.772011 12.005135 39 1 0 3.171294 4.938311 8.670619 40 1 0 1.505902 5.946835 7.135006 41 1 0 1.964482 8.741331 2.369807 42 1 0 0.393651 11.009086 -0.911524 43 1 0 -1.635861 11.580309 0.485797 44 1 0 -0.933775 11.037847 4.901419 45 1 0 -0.172747 10.050800 6.169868 46 1 0 -0.412595 6.478401 3.654151 47 1 0 -2.188489 6.461700 3.609473 48 1 0 -1.281045 7.383836 2.397179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824958 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662363 4.225984 4.799452 0.000000 5 N 5.454508 3.842765 5.507808 2.825746 0.000000 6 N 5.982981 5.145356 6.084672 3.062234 1.348069 7 N 7.641280 5.263404 5.407588 4.435010 2.188806 8 N 2.555611 5.213273 7.461664 2.802785 4.380583 9 N 9.344181 12.639858 13.287747 9.062452 10.175947 10 C 7.256595 5.793936 5.982905 4.014404 2.081751 11 C 6.585790 3.959070 5.071964 3.760734 1.345452 12 C 4.072991 2.988926 5.801832 2.416362 1.449382 13 C 4.022389 2.863565 4.882691 1.405013 2.479047 14 C 2.842274 2.978031 5.883041 2.440265 3.839912 15 C 3.722961 3.832243 5.625980 2.926275 5.026780 16 C 1.734530 4.172443 7.185792 2.959167 4.270180 17 C 1.717148 6.250083 9.558293 5.018081 5.936967 18 C 2.539682 6.280588 8.835220 4.121768 5.351783 19 C 8.189204 11.526053 12.383215 8.033202 9.180768 20 C 3.984725 7.574068 9.560229 4.805094 6.063682 21 C 4.697108 8.643135 10.905217 6.122862 7.053135 22 C 6.072070 9.875639 11.720663 7.011815 7.963781 23 C 6.755769 10.156492 11.324558 6.812854 8.006274 24 C 6.293481 9.271659 10.038037 5.661806 7.151424 25 C 4.977495 7.949648 9.082800 4.524204 6.127971 26 C 5.240007 2.369647 3.620210 2.355026 2.963592 27 C 6.417382 3.621397 2.346265 2.649522 3.586775 28 C 7.575359 4.072701 1.343409 4.035245 4.585397 29 C 7.800289 3.615523 2.349150 4.945869 5.056264 30 C 6.866661 2.344419 3.607334 4.794238 4.632933 31 C 5.546897 1.353765 4.062536 3.678431 3.622238 32 H 8.060400 6.868063 6.608907 4.737074 3.123005 33 H 6.736533 3.340923 4.872378 4.247039 2.134494 34 H 4.172143 4.769330 5.748814 0.974185 3.198332 35 H 2.833382 2.248353 6.201319 3.358069 4.124227 36 H 2.453232 7.153020 10.636122 6.081882 6.862589 37 H 4.418214 8.633260 11.409574 6.617654 7.298877 38 H 6.771840 10.729841 12.762280 8.032204 8.812234 39 H 7.120620 9.730730 9.903492 5.851764 7.482124 40 H 4.918023 7.347216 8.086035 3.675605 5.629863 41 H 6.583249 4.511924 2.586329 2.261894 3.715155 42 H 8.832760 4.506222 2.588271 5.988722 6.018589 43 H 7.288739 2.556385 4.508353 5.760336 5.363476 44 H 4.097047 2.295557 6.134618 3.359190 2.079397 45 H 3.530456 3.835713 6.740343 2.707855 2.047267 46 H 4.207435 4.673344 5.547149 2.579950 5.133467 47 H 3.481018 4.402055 6.595017 3.917281 5.940507 48 H 4.618771 3.530190 4.882206 3.304289 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473452 6.435987 0.000000 9 N 9.216491 11.328460 7.629032 0.000000 10 C 1.319505 1.359532 5.760571 10.020771 0.000000 11 C 2.201843 1.320244 5.657573 11.368159 2.088464 12 C 2.434378 3.602291 3.347301 10.005288 3.473904 13 C 3.282046 4.362157 2.970706 10.018721 4.255710 14 C 4.613882 5.856261 2.477865 10.049932 5.710587 15 C 5.707375 6.851362 3.165261 10.352082 6.720541 16 C 4.743009 6.424453 1.301486 8.885930 6.002166 17 C 6.090649 8.070362 2.308051 7.753284 7.407880 18 C 5.294598 7.395845 1.381209 6.860331 6.601797 19 C 8.289515 10.453602 6.488478 1.157837 9.175887 20 C 5.682174 7.908270 2.466498 5.386130 6.914809 21 C 6.598033 8.843868 3.731611 4.830843 7.795075 22 C 7.319662 9.573958 4.876955 3.508105 8.414749 23 C 7.231981 9.452680 5.082730 2.596118 8.233813 24 C 6.405846 8.581955 4.250848 3.508975 7.402562 25 C 5.575157 7.767255 2.869441 4.832543 6.698488 26 C 3.972938 4.258240 4.435566 11.375914 4.570067 27 C 4.316513 4.308019 5.219144 11.591244 4.643496 28 C 5.381814 4.839928 6.567650 12.920574 5.459663 29 C 6.074520 5.303195 7.225241 13.982826 6.140638 30 C 5.835846 5.258896 6.684637 13.812739 6.084574 31 C 4.852363 4.754644 5.348548 12.571432 5.347475 32 H 2.099454 2.151859 6.391973 9.754100 1.080675 33 H 3.230116 2.150396 6.132007 12.297867 3.149647 34 H 3.202242 4.960403 1.985896 8.184154 4.322202 35 H 5.108404 6.104106 3.321251 10.944205 6.143619 36 H 6.966807 8.969621 3.350734 7.705711 8.273120 37 H 6.967342 9.163653 4.068522 5.637039 8.189606 38 H 8.153246 10.391075 5.836383 3.486783 9.220598 39 H 6.658878 8.728203 4.893582 3.488467 7.534100 40 H 5.153685 7.237692 2.520653 5.648570 6.247299 41 H 4.114008 4.384571 4.988238 10.816159 4.448948 42 H 7.011317 6.010294 8.300432 14.993495 6.949074 43 H 6.632549 5.939062 7.431599 14.704146 6.858800 44 H 3.263232 3.972658 4.035505 10.906251 4.128665 45 H 2.518331 4.195767 2.731562 9.136671 3.753642 46 H 5.580333 6.866373 2.969341 9.614798 6.580051 47 H 6.621917 7.852564 3.465327 10.531977 7.697607 48 H 6.029982 6.830431 4.170197 11.310381 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434277 2.956688 2.519004 1.506616 2.483366 17 C 7.215597 4.762403 4.811293 3.914167 4.678162 18 C 6.677822 4.354930 4.269539 3.669997 4.344961 19 C 10.407947 8.932864 8.939006 8.923499 9.256153 20 C 7.403245 5.333043 5.288328 4.936959 5.476352 21 C 8.391734 6.365237 6.524812 6.143525 6.766190 22 C 9.277791 7.445271 7.594945 7.343099 7.880530 23 C 9.278815 7.635943 7.630128 7.537698 7.919491 24 C 8.396276 6.804119 6.609826 6.600681 6.860275 25 C 7.412643 5.607003 5.352730 5.237719 5.549562 26 C 3.204914 2.506327 1.524002 2.531157 3.007158 27 C 3.587847 3.567804 2.536758 3.624013 3.676454 28 C 4.217585 4.697861 3.806900 4.769331 4.685516 29 C 4.521862 5.053485 4.347885 5.121483 5.139300 30 C 4.218854 4.367512 3.843107 4.414574 4.681714 31 C 3.563531 3.090531 2.553902 3.112150 3.644765 32 H 3.131930 4.459646 5.181406 6.616777 7.566020 33 H 1.081521 2.857832 3.534896 4.811596 5.839045 34 H 4.335968 2.641036 1.931136 2.514717 3.078158 35 H 4.880569 2.763632 2.165414 1.093049 2.160093 36 H 8.138678 5.719231 5.869310 4.950120 5.679223 37 H 8.627200 6.511606 6.807018 6.303952 7.043405 38 H 10.116537 8.304734 8.554896 8.274609 8.861828 39 H 8.651039 7.269153 6.959497 7.081227 7.203058 40 H 6.859474 5.126886 4.641017 4.613299 4.772072 41 H 3.896886 3.818954 2.739077 3.875389 3.820023 42 H 5.345478 6.098431 5.430804 6.173394 6.108634 43 H 4.874334 5.044109 4.688131 5.085062 5.398931 44 H 2.738728 1.091277 2.188682 2.812188 4.235757 45 H 3.312567 1.091479 2.178692 2.764584 4.187953 46 H 5.997291 4.197185 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169953 1.092060 48 H 5.787806 4.239954 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501997 3.721347 1.400941 22 C 5.973040 4.402544 3.774236 2.455081 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790013 24 C 5.539749 4.939031 3.765011 2.455297 2.420997 25 C 4.155519 3.758542 2.487135 3.722535 1.400321 26 C 3.861076 6.236519 5.759897 10.323084 6.779289 27 C 4.887445 7.253952 6.587897 10.602168 7.421273 28 C 6.137512 8.538915 7.937882 11.949959 8.802697 29 C 6.574838 8.974078 8.561757 12.972719 9.575970 30 C 5.854057 8.178054 7.946993 12.753247 9.093318 31 C 4.505953 6.812629 6.585395 11.492664 7.752485 32 H 6.796831 8.031545 7.134219 9.002516 7.240008 33 H 5.689139 7.595910 7.198523 11.306389 8.075376 34 H 2.495760 4.251772 3.235772 7.130286 3.835121 35 H 2.120691 4.258424 4.328406 9.804139 5.703486 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817964 2.735488 2.724587 4.588733 2.160623 38 H 6.862041 5.069070 4.649683 2.673029 3.405686 39 H 6.185236 5.879290 4.636429 2.673535 3.405708 40 H 3.775725 4.026668 2.685351 4.598117 2.150419 41 H 4.926014 7.182851 6.340638 9.870758 6.988758 42 H 7.640072 10.040849 9.639954 13.998122 10.649516 43 H 6.487420 8.717758 8.630199 13.626619 9.850531 44 H 3.344534 5.071087 4.942029 9.817100 6.063146 45 H 2.570076 3.922024 3.504005 8.052666 4.427786 46 H 2.756712 4.791885 4.175170 8.555573 5.069953 47 H 2.695441 4.495042 4.396453 9.427574 5.581895 48 H 3.437630 5.711885 5.399771 10.230745 6.521878 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039248 9.088204 9.051449 7.958939 6.743613 27 C 8.741837 9.660642 9.427682 8.221742 7.128768 28 C 10.123712 11.046631 10.796266 9.572126 8.499453 29 C 10.855932 11.877898 11.756404 10.590698 9.437953 30 C 10.305138 11.424346 11.464047 10.394491 9.156313 31 C 8.941863 10.082100 10.177204 9.156423 7.889086 32 H 8.037823 8.492132 8.202488 7.416623 6.901072 33 H 9.087098 10.060652 10.124631 9.229654 8.163984 34 H 5.159257 6.045098 5.876347 4.760307 3.578666 35 H 6.797744 8.069432 8.394880 7.546082 6.169958 36 H 2.925089 4.245391 5.260854 5.279023 4.282768 37 H 1.084706 2.135951 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330665 9.134831 8.768148 7.507111 6.515341 42 H 11.935319 12.947738 12.800235 11.615218 10.482621 43 H 11.012023 12.183269 12.308792 11.288488 10.018331 44 H 7.008952 8.169723 8.489878 7.733323 6.498640 45 H 5.362444 6.454204 6.740795 6.028675 4.845994 46 H 6.426874 7.412533 7.281899 6.126481 4.895008 47 H 6.781599 7.935080 8.076555 7.110840 5.798593 48 H 7.826537 8.927449 8.917159 7.806438 6.524495 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469483 6.254174 7.026249 7.080646 33 H 3.040260 3.527256 3.895285 3.877556 3.430227 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064973 36 H 7.287510 8.327877 9.606337 10.008019 9.165480 37 H 8.326385 9.167659 10.531406 11.147398 10.472919 38 H 10.061813 10.679219 12.065361 12.865146 12.364974 39 H 8.196487 8.277248 9.579760 10.692866 10.636827 40 H 5.934692 6.204121 7.555378 8.545944 8.357407 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987369 4.914034 4.965439 4.031948 45 H 3.457134 4.471223 5.688212 6.113002 5.416578 46 H 3.348280 3.695848 4.802804 5.519172 5.292194 47 H 4.008169 4.731926 5.658277 5.991895 5.437163 48 H 2.668167 3.178418 3.940010 4.283148 3.913526 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434889 4.950624 4.913437 0.000000 35 H 2.795591 7.125435 4.725422 3.519426 0.000000 36 H 7.804249 8.852234 8.521345 5.292193 5.201298 37 H 9.091282 8.502353 9.252752 5.687975 6.804478 38 H 11.009232 9.259688 10.901106 7.068889 8.938571 39 H 9.471186 7.452930 9.514831 5.040369 8.089237 40 H 7.146320 6.509029 7.576606 2.788364 5.628606 41 H 3.371775 5.127271 4.112859 3.184804 4.515874 42 H 3.388295 7.785679 4.639519 6.936892 6.027643 43 H 2.134418 7.874713 3.947432 6.557148 4.532976 44 H 2.797413 5.164553 2.698691 3.628776 2.582698 45 H 4.098319 4.601374 3.800510 2.523093 3.094032 46 H 4.289825 7.314878 6.172596 2.630086 3.062831 47 H 4.443123 8.542943 6.760335 3.901368 2.515375 48 H 3.113507 7.776564 5.645939 3.729991 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305755 0.000000 38 H 4.709724 2.464664 0.000000 39 H 6.293375 4.959749 4.301510 0.000000 40 H 4.752431 4.297734 4.959515 2.479670 0.000000 41 H 8.259621 8.869233 10.176413 7.457854 5.543160 42 H 11.070228 12.230494 13.939285 11.678489 9.571319 43 H 9.653190 11.093981 13.090595 11.585172 9.263837 44 H 5.957458 7.007604 8.972094 8.262130 6.071189 45 H 4.828126 5.471252 7.275476 6.601054 4.537828 46 H 5.804963 6.862499 8.439971 6.354612 4.009931 47 H 5.388657 6.970206 8.868766 7.527495 5.132542 48 H 6.710747 8.106135 9.919320 8.072173 5.681465 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962650 4.503877 0.000000 45 H 4.552243 7.168349 6.065374 1.778310 0.000000 46 H 3.524328 6.482479 6.128973 4.755612 4.375887 47 H 4.897004 6.912712 6.021869 4.917778 4.847728 48 H 3.518094 5.185997 4.624895 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722585 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114701725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000008 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2940 2764. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000021 -0.000003239 -0.000001485 2 9 -0.000000976 -0.000001405 -0.000000292 3 9 0.000001268 0.000003260 0.000001027 4 8 0.000000531 0.000000968 0.000000169 5 7 -0.000002002 0.000000899 0.000001039 6 7 -0.000002222 0.000001303 0.000001115 7 7 -0.000003072 0.000002210 0.000001803 8 7 0.000000514 -0.000000957 -0.000000468 9 7 0.000001213 0.000001234 0.000000141 10 6 -0.000003002 0.000002660 0.000002263 11 6 -0.000002809 0.000001408 0.000001495 12 6 -0.000001662 -0.000000273 0.000000389 13 6 -0.000000020 0.000000041 -0.000000093 14 6 0.000000575 -0.000001202 -0.000000712 15 6 0.000002085 -0.000000879 -0.000001027 16 6 0.000000535 -0.000001676 -0.000000933 17 6 0.000000239 -0.000002977 -0.000001407 18 6 0.000000501 -0.000001761 -0.000000743 19 6 0.000001290 0.000000590 0.000000135 20 6 0.000000640 -0.000001080 -0.000000724 21 6 0.000000108 -0.000001702 -0.000000872 22 6 0.000000168 -0.000001055 -0.000000551 23 6 0.000000884 0.000000141 -0.000000334 24 6 0.000001457 0.000000721 -0.000000145 25 6 0.000001073 0.000000240 -0.000000297 26 6 0.000000014 0.000000483 0.000000242 27 6 0.000000623 0.000001694 0.000000526 28 6 0.000000645 0.000002113 0.000000818 29 6 0.000000235 0.000001387 0.000000519 30 6 -0.000000363 0.000000220 0.000000200 31 6 -0.000000459 -0.000000190 0.000000126 32 1 -0.000003050 0.000003188 0.000002312 33 1 -0.000002749 0.000000904 0.000001268 34 1 0.000000542 0.000000584 0.000000175 35 1 0.000000153 -0.000001818 -0.000000866 36 1 -0.000000057 -0.000003647 -0.000001616 37 1 -0.000000423 -0.000002626 -0.000001003 38 1 -0.000000105 -0.000001578 -0.000000627 39 1 0.000001943 0.000001655 0.000000135 40 1 0.000001647 0.000000589 -0.000000222 41 1 0.000001002 0.000002269 0.000000672 42 1 0.000000263 0.000001779 0.000000699 43 1 -0.000000757 -0.000000387 0.000000050 44 1 -0.000002013 -0.000000948 0.000000172 45 1 -0.000001578 -0.000000632 0.000000228 46 1 0.000002496 -0.000000174 -0.000000843 47 1 0.000002515 -0.000001740 -0.000001535 48 1 0.000002181 -0.000000594 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000061 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=-7.96D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.37889390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 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0.01251 D29 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D30 0.94356 -0.00000 0.00000 0.00000 0.00000 0.94356 D31 3.07107 0.00000 0.00000 0.00000 0.00000 3.07108 D32 -1.09656 0.00000 0.00000 0.00000 0.00000 -1.09656 D33 3.06496 -0.00000 0.00000 0.00000 0.00000 3.06496 D34 -1.09072 -0.00000 0.00000 0.00000 0.00000 -1.09071 D35 1.02484 -0.00000 0.00000 0.00000 0.00000 1.02484 D36 -1.11305 0.00000 0.00000 0.00000 0.00000 -1.11305 D37 1.01446 0.00000 0.00000 0.00000 0.00000 1.01447 D38 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D39 -1.00748 0.00000 0.00000 -0.00000 -0.00000 -1.00748 D40 1.11562 0.00000 0.00000 -0.00000 -0.00000 1.11562 D41 -3.10290 0.00000 0.00000 -0.00000 -0.00000 -3.10291 D42 -3.12397 0.00000 0.00000 -0.00001 -0.00001 -3.12397 D43 -1.00087 -0.00000 0.00000 -0.00000 -0.00000 -1.00087 D44 1.06380 0.00000 0.00000 -0.00000 -0.00000 1.06379 D45 1.05501 0.00000 0.00000 -0.00000 -0.00000 1.05501 D46 -3.10508 -0.00000 0.00000 -0.00000 -0.00000 -3.10508 D47 -1.04041 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0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.974417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.944616 6.662045 2 9 0 -2.015808 10.801273 2.890771 3 9 0 2.345747 9.537581 -0.061191 4 8 0 1.107312 8.410630 4.436696 5 7 0 1.135646 11.166843 5.059066 6 7 0 2.180003 10.896495 5.867473 7 7 0 2.709452 12.546106 4.417476 8 7 0 -0.482219 7.355786 6.490058 9 7 0 3.711448 4.228834 12.043209 10 6 0 3.096585 11.747763 5.447574 11 6 0 1.470240 12.146289 4.199431 12 6 0 -0.086474 10.391517 5.136531 13 6 0 -0.045266 9.172131 4.180291 14 6 0 -1.329632 8.305967 4.364293 15 6 0 -1.301523 7.077260 3.445362 16 6 0 -1.462136 7.859050 5.796982 17 6 0 -2.194848 7.254615 8.034001 18 6 0 -0.875712 7.013212 7.768942 19 6 0 2.937648 4.701828 11.323419 20 6 0 0.107757 6.425899 8.697058 21 6 0 -0.142607 6.375358 10.074519 22 6 0 0.779792 5.807986 10.939367 23 6 0 1.975771 5.288797 10.429600 24 6 0 2.242263 5.341760 9.057274 25 6 0 1.310318 5.908211 8.200326 26 6 0 0.058548 9.665422 2.742075 27 6 0 1.172724 9.356789 1.962738 28 6 0 1.261835 9.847922 0.669269 29 6 0 0.281020 10.645958 0.102856 30 6 0 -0.835393 10.960049 0.871437 31 6 0 -0.924255 10.467945 2.162704 32 1 0 4.075232 11.799018 5.903074 33 1 0 0.787074 12.529971 3.453937 34 1 0 0.981007 7.981517 5.302113 35 1 0 -2.195640 8.925352 4.117011 36 1 0 -2.751473 7.049424 8.936288 37 1 0 -1.056463 6.797149 10.478927 38 1 0 0.584949 5.771949 12.005129 39 1 0 3.171351 4.938436 8.670647 40 1 0 1.505950 5.946930 7.135024 41 1 0 1.964466 8.741310 2.369790 42 1 0 0.393642 11.009106 -0.911517 43 1 0 -1.635855 11.580342 0.485819 44 1 0 -0.933750 11.037843 4.901432 45 1 0 -0.172722 10.050783 6.169870 46 1 0 -0.412635 6.478401 3.654128 47 1 0 -2.188530 6.461724 3.609467 48 1 0 -1.281085 7.383859 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824976 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662373 4.225984 4.799451 0.000000 5 N 5.454552 3.842761 5.507801 2.825749 0.000000 6 N 5.983027 5.145353 6.084667 3.062240 1.348069 7 N 7.641324 5.263398 5.407584 4.435018 2.188806 8 N 2.555611 5.213266 7.461667 2.802784 4.380568 9 N 9.344183 12.639840 13.287755 9.062449 10.175902 10 C 7.256640 5.793932 5.982905 4.014416 2.081750 11 C 6.585831 3.959064 5.071959 3.760739 1.345452 12 C 4.073031 2.988925 5.801830 2.416363 1.449383 13 C 4.022405 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978029 5.883043 2.440265 3.839912 15 C 3.722934 3.832238 5.625982 2.926278 5.026780 16 C 1.734530 4.172444 7.185794 2.959169 4.270186 17 C 1.717148 6.250092 9.558298 5.018090 5.936999 18 C 2.539683 6.280587 8.835226 4.121774 5.351788 19 C 8.189206 11.526037 12.383223 8.033200 9.180727 20 C 3.984725 7.574061 9.560235 4.805096 6.063670 21 C 4.697107 8.643138 10.905236 6.122881 7.053157 22 C 6.072069 9.875637 11.720681 7.011830 7.963788 23 C 6.755771 10.156478 11.324564 6.812853 8.006240 24 C 6.293484 9.271635 10.038029 5.661786 7.151354 25 C 4.977498 7.949625 9.082791 4.524181 6.127906 26 C 5.240018 2.369646 3.620210 2.355026 2.963588 27 C 6.417389 3.621397 2.346265 2.649522 3.586770 28 C 7.575364 4.072701 1.343409 4.035244 4.585390 29 C 7.800296 3.615524 2.349150 4.945869 5.056256 30 C 6.866672 2.344419 3.607334 4.794238 4.632926 31 C 5.546910 1.353764 4.062536 3.678430 3.622233 32 H 8.060446 6.868060 6.608908 4.737087 3.123005 33 H 6.736569 3.340914 4.872369 4.247039 2.134493 34 H 4.172155 4.769328 5.748815 0.974185 3.198325 35 H 2.833383 2.248351 6.201322 3.358069 4.124223 36 H 2.453231 7.153031 10.636127 6.081893 6.862629 37 H 4.418211 8.633276 11.409605 6.617688 7.298935 38 H 6.771838 10.729845 12.762307 8.032228 8.812261 39 H 7.120623 9.730696 9.903472 5.851729 7.482023 40 H 4.918029 7.347184 8.086010 3.675555 5.629762 41 H 6.583254 4.511924 2.586328 2.261894 3.715153 42 H 8.832766 4.506222 2.588272 5.988721 6.018581 43 H 7.288751 2.556385 4.508353 5.760336 5.363468 44 H 4.097089 2.295555 6.134616 3.359191 2.079397 45 H 3.530507 3.835713 6.740340 2.707855 2.047267 46 H 4.207410 4.673339 5.547148 2.579954 5.133470 47 H 3.480975 4.402050 6.595020 3.917284 5.940508 48 H 4.618746 3.530181 4.882211 3.304294 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473439 6.435976 0.000000 9 N 9.216439 11.328408 7.629034 0.000000 10 C 1.319505 1.359532 5.760561 10.020716 0.000000 11 C 2.201843 1.320244 5.657560 11.368112 2.088464 12 C 2.434378 3.602291 3.347284 10.005253 3.473905 13 C 3.282048 4.362160 2.970700 10.018711 4.255715 14 C 4.613884 5.856263 2.477868 10.049938 5.710591 15 C 5.707381 6.851365 3.165281 10.352120 6.720550 16 C 4.743018 6.424459 1.301486 8.885932 6.002175 17 C 6.090686 8.070396 2.308050 7.753286 7.407917 18 C 5.294607 7.395853 1.381209 6.860332 6.601807 19 C 8.289468 10.453556 6.488480 1.157837 9.175838 20 C 5.682164 7.908260 2.466498 5.386132 6.914800 21 C 6.598063 8.843897 3.731613 4.830843 7.795108 22 C 7.319674 9.573971 4.876957 3.508104 8.414764 23 C 7.231943 9.452643 5.082731 2.596118 8.233775 24 C 6.405763 8.581876 4.250848 3.508977 7.402477 25 C 5.575081 7.767186 2.869439 4.832545 6.698414 26 C 3.972936 4.258239 4.435563 11.375907 4.570069 27 C 4.316510 4.308018 5.219145 11.591245 4.643499 28 C 5.381808 4.839923 6.567652 12.920576 5.459662 29 C 6.074513 5.303186 7.225241 13.982823 6.140634 30 C 5.835840 5.258887 6.684635 13.812731 6.084568 31 C 4.852359 4.754638 5.348544 12.571422 5.347472 32 H 2.099455 2.151859 6.391966 9.754040 1.080675 33 H 3.230116 2.150396 6.131992 12.297823 3.149647 34 H 3.202237 4.960401 1.985896 8.184151 4.322202 35 H 5.108402 6.104103 3.321249 10.944203 6.143618 36 H 6.966853 8.969664 3.350733 7.705715 8.273167 37 H 6.967414 9.163722 4.068526 5.637038 8.189682 38 H 8.153281 10.391112 5.836386 3.486782 9.220639 39 H 6.658756 8.728085 4.893580 3.488469 7.533971 40 H 5.153565 7.237583 2.520650 5.648571 6.247180 41 H 4.114008 4.384575 4.988241 10.816165 4.448955 42 H 7.011310 6.010284 8.300433 14.993494 6.949069 43 H 6.632542 5.939051 7.431597 14.704135 6.858792 44 H 3.263231 3.972656 4.035487 10.906212 4.128663 45 H 2.518330 4.195765 2.731541 9.136629 3.753640 46 H 5.580343 6.866380 2.969368 9.614848 6.580064 47 H 6.621923 7.852567 3.465350 10.532025 7.697615 48 H 6.029986 6.830433 4.170214 11.310420 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956692 2.519006 1.506616 2.483366 17 C 7.215627 4.762428 4.811304 3.914166 4.678150 18 C 6.677827 4.354931 4.269542 3.669999 4.344969 19 C 10.407906 8.932831 8.938997 8.923505 9.256189 20 C 7.403234 5.333029 5.288326 4.936962 5.476372 21 C 8.391756 6.365250 6.524825 6.143530 6.766200 22 C 9.277798 7.445272 7.594952 7.343104 7.880548 23 C 9.278781 7.635914 7.630121 7.537703 7.919522 24 C 8.396206 6.804064 6.609803 6.600684 6.860316 25 C 7.412580 5.606951 5.352706 5.237721 5.549601 26 C 3.204911 2.506326 1.524001 2.531157 3.007156 27 C 3.587843 3.567802 2.536758 3.624014 3.676455 28 C 4.217578 4.697858 3.806900 4.769332 4.685516 29 C 4.521853 5.053482 4.347885 5.121484 5.139299 30 C 4.218844 4.367510 3.843107 4.414575 4.681711 31 C 3.563524 3.090529 2.553902 3.112149 3.644761 32 H 3.131930 4.459647 5.181412 6.616783 7.566032 33 H 1.081521 2.857831 3.534894 4.811591 5.839039 34 H 4.335963 2.641029 1.931135 2.514722 3.078172 35 H 4.880564 2.763628 2.165413 1.093049 2.160093 36 H 8.138716 5.719262 5.869322 4.950118 5.679207 37 H 8.627259 6.511647 6.807045 6.303959 7.043404 38 H 10.116565 8.304749 8.554911 8.274615 8.861841 39 H 8.650936 7.269078 6.959461 7.081229 7.203108 40 H 6.859376 5.126807 4.640975 4.613300 4.772123 41 H 3.896886 3.818953 2.739077 3.875390 3.820027 42 H 5.345468 6.098428 5.430803 6.173395 6.108632 43 H 4.874324 5.044107 4.688131 5.085063 5.398927 44 H 2.738727 1.091277 2.188682 2.812186 4.235754 45 H 3.312566 1.091479 2.178692 2.764586 4.187956 46 H 5.997293 4.197187 2.769114 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539750 4.939034 3.765012 2.455297 2.420997 25 C 4.155519 3.758545 2.487136 3.722536 1.400320 26 C 3.861077 6.236527 5.759900 10.323079 6.779289 27 C 4.887447 7.253958 6.587901 10.602168 7.421276 28 C 6.137514 8.538921 7.937887 11.949960 8.802700 29 C 6.574840 8.974084 8.561760 12.972717 9.575971 30 C 5.854059 8.178061 7.946995 12.753239 9.093316 31 C 4.505955 6.812637 6.585396 11.492655 7.752481 32 H 6.796841 8.031585 7.134231 9.002464 7.240001 33 H 5.689140 7.595935 7.198525 11.306350 8.075363 34 H 2.495765 4.251783 3.235779 7.130283 3.835123 35 H 2.120691 4.258423 4.328405 9.804138 5.703484 36 H 3.489000 1.079841 2.209635 6.601190 2.936190 37 H 4.817967 2.735482 2.724586 4.588732 2.160623 38 H 6.862044 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673537 3.405708 40 H 3.775725 4.026675 2.685353 4.598118 2.150419 41 H 4.926016 7.182857 6.340644 9.870763 6.988763 42 H 7.640073 10.040855 9.639958 13.998120 10.649517 43 H 6.487422 8.717765 8.630201 13.626609 9.850528 44 H 3.344537 5.071111 4.942028 9.817064 6.063130 45 H 2.570084 3.922058 3.504007 8.052627 4.427768 46 H 2.756713 4.791876 4.175184 8.555620 5.069981 47 H 2.695439 4.495021 4.396461 9.427619 5.581917 48 H 3.437629 5.711874 5.399780 10.230781 6.521896 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039261 9.088212 9.051444 7.958920 6.743594 27 C 8.741854 9.660656 9.427683 8.221729 7.128753 28 C 10.123729 11.046645 10.796268 9.572114 8.499440 29 C 10.855945 11.877908 11.756402 10.590684 9.437940 30 C 10.305148 11.424351 11.464041 10.394473 9.156296 31 C 8.941871 10.082104 10.177195 9.156403 7.889066 32 H 8.037861 8.492152 8.202449 7.416532 6.900994 33 H 9.087116 10.060656 10.124598 9.229591 8.163926 34 H 5.159275 6.045111 5.876345 4.760286 3.578642 35 H 6.797743 8.069430 8.394878 7.546079 6.169955 36 H 2.925084 4.245389 5.260858 5.279030 4.282774 37 H 1.084706 2.135950 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330686 9.134850 8.768153 7.507100 6.515328 42 H 11.935332 12.947749 12.800234 11.615206 10.482609 43 H 11.012030 12.183272 12.308784 11.288470 10.018314 44 H 7.008959 8.169718 8.489847 7.733269 6.498590 45 H 5.362457 6.454201 6.740759 6.028611 4.845932 46 H 6.426893 7.412560 7.281941 6.126535 4.895059 47 H 6.781604 7.935096 8.076594 7.110896 5.798646 48 H 7.826548 8.927468 8.917191 7.806479 6.524531 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469487 6.254174 7.026245 7.080641 33 H 3.040253 3.527249 3.895275 3.877543 3.430213 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021555 4.969124 5.020734 4.064975 36 H 7.287519 8.327884 9.606343 10.008026 9.165488 37 H 8.326411 9.167688 10.531434 11.147422 10.472940 38 H 10.061829 10.679241 12.065383 12.865164 12.364986 39 H 8.196457 8.277222 9.579737 10.692841 10.636799 40 H 5.934658 6.204090 7.555351 8.545917 8.357379 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914032 4.965437 4.031946 45 H 3.457133 4.471221 5.688209 6.113000 5.416576 46 H 3.348277 3.695846 4.802802 5.519168 5.292189 47 H 4.008168 4.731928 5.658278 5.991895 5.437161 48 H 2.668166 3.178422 3.940013 4.283147 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974540 4.164678 0.000000 34 H 4.434888 4.950626 4.913430 0.000000 35 H 2.795591 7.125435 4.725414 3.519428 0.000000 36 H 7.804259 8.852285 8.521378 5.292205 5.201296 37 H 9.091303 8.502436 9.252803 5.688006 6.804479 38 H 11.009242 9.259737 10.901129 7.068910 8.938570 39 H 9.471155 7.452788 9.514738 5.040335 8.089233 40 H 7.146289 6.508905 7.576518 2.788311 5.628603 41 H 3.371775 5.127280 4.112856 3.184806 4.515876 42 H 3.388295 7.785674 4.639505 6.936893 6.027645 43 H 2.134419 7.874706 3.947418 6.557148 4.532978 44 H 2.797411 5.164551 2.698690 3.628770 2.582692 45 H 4.098318 4.601371 3.800510 2.523084 3.094030 46 H 4.289821 7.314895 6.172591 2.630105 3.062831 47 H 4.443120 8.542954 6.760328 3.901382 2.515376 48 H 3.113502 7.776575 5.645929 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709718 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959514 2.479668 0.000000 41 H 8.259628 8.869265 10.176440 7.457829 5.543127 42 H 11.070234 12.230519 13.939303 11.678466 9.571295 43 H 9.653199 11.094000 13.090604 11.585144 9.263811 44 H 5.957488 7.007638 8.972102 8.262058 6.071118 45 H 4.828166 5.471298 7.275489 6.600970 4.537739 46 H 5.804950 6.862506 8.439993 6.354677 4.009997 47 H 5.388629 6.970191 8.868773 7.527567 5.132617 48 H 6.710732 8.106136 9.919334 8.072222 5.681512 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552241 7.168347 6.065373 1.778310 0.000000 46 H 3.524329 6.482475 6.128968 4.755612 4.375892 47 H 4.897008 6.912712 6.021866 4.917775 4.847731 48 H 3.518101 5.185996 4.624890 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115011802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000015 -0.000018 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2066 701. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000293 -0.000003266 -0.000001402 2 9 -0.000001147 -0.000001299 -0.000000271 3 9 0.000001187 0.000003281 0.000001106 4 8 0.000000413 0.000000918 0.000000474 5 7 -0.000002720 0.000000701 0.000000841 6 7 -0.000002155 0.000001843 0.000002053 7 7 -0.000003436 0.000002564 0.000002465 8 7 0.000000815 -0.000000982 -0.000001102 9 7 0.000001270 0.000001160 0.000000140 10 6 -0.000002449 0.000002172 0.000001185 11 6 -0.000002338 0.000001400 0.000001201 12 6 -0.000001424 -0.000000405 0.000000259 13 6 -0.000000150 -0.000000067 0.000000261 14 6 0.000000713 -0.000001112 -0.000000570 15 6 0.000002003 -0.000000952 -0.000001027 16 6 0.000000229 -0.000001611 -0.000000855 17 6 -0.000000090 -0.000002845 -0.000001207 18 6 0.000000249 -0.000001632 -0.000000862 19 6 0.000000915 0.000000832 -0.000000169 20 6 0.000000540 -0.000001062 -0.000000611 21 6 0.000000123 -0.000001648 -0.000000473 22 6 0.000000380 -0.000001123 -0.000000573 23 6 0.000000911 0.000000103 -0.000000111 24 6 0.000001332 0.000000735 -0.000000177 25 6 0.000001607 -0.000000108 -0.000000406 26 6 0.000000154 0.000000469 0.000000157 27 6 0.000000577 0.000001669 0.000000628 28 6 0.000000751 0.000002138 0.000000510 29 6 0.000000158 0.000001426 0.000000624 30 6 -0.000000375 0.000000208 0.000000176 31 6 -0.000000315 -0.000000312 -0.000000170 32 1 -0.000003123 0.000003148 0.000002387 33 1 -0.000002752 0.000000968 0.000001298 34 1 0.000000557 0.000000695 -0.000000076 35 1 0.000000203 -0.000001989 -0.000000866 36 1 -0.000000027 -0.000003712 -0.000001535 37 1 -0.000000442 -0.000002516 -0.000001015 38 1 -0.000000118 -0.000001507 -0.000000697 39 1 0.000001910 0.000001604 0.000000110 40 1 0.000001593 0.000000576 -0.000000288 41 1 0.000000996 0.000002285 0.000000721 42 1 0.000000292 0.000001766 0.000000703 43 1 -0.000000800 -0.000000400 0.000000084 44 1 -0.000001940 -0.000001002 0.000000253 45 1 -0.000001683 -0.000000631 0.000000182 46 1 0.000002507 -0.000000154 -0.000000853 47 1 0.000002591 -0.000001707 -0.000001546 48 1 0.000002214 -0.000000618 -0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000104 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.27D-11 DEPred=-2.97D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.92718508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495696D-03 Quartic linear search produced a step of -0.28610. 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 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 0.00000 -0.00000 1.95463 A9 2.00661 0.00000 -0.00000 0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 -0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 -0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 -0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92758 -0.00000 -0.00000 0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 -0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 -0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 -0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 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0.00000 -0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 -0.00000 0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 0.00000 -0.00000 0.02563 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13632 -0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.833430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.944610 6.662045 2 9 0 -2.015810 10.801268 2.890763 3 9 0 2.345758 9.537582 -0.061182 4 8 0 1.107310 8.410632 4.436701 5 7 0 1.135640 11.166847 5.059070 6 7 0 2.179997 10.896500 5.867477 7 7 0 2.709445 12.546113 4.417483 8 7 0 -0.482220 7.355788 6.490057 9 7 0 3.711450 4.228827 12.043200 10 6 0 3.096579 11.747767 5.447578 11 6 0 1.470233 12.146294 4.199435 12 6 0 -0.086479 10.391519 5.136532 13 6 0 -0.045268 9.172132 4.180293 14 6 0 -1.329634 8.305968 4.364293 15 6 0 -1.301526 7.077262 3.445361 16 6 0 -1.462138 7.859049 5.796982 17 6 0 -2.194849 7.254612 8.034001 18 6 0 -0.875711 7.013213 7.768941 19 6 0 2.937651 4.701823 11.323412 20 6 0 0.107759 6.425900 8.697056 21 6 0 -0.142595 6.375377 10.074520 22 6 0 0.779804 5.808003 10.939367 23 6 0 1.975773 5.288795 10.429595 24 6 0 2.242255 5.341741 9.057267 25 6 0 1.310311 5.908195 8.200320 26 6 0 0.058550 9.665421 2.742076 27 6 0 1.172729 9.356789 1.962743 28 6 0 1.261843 9.847921 0.669274 29 6 0 0.281028 10.645954 0.102857 30 6 0 -0.835388 10.960043 0.871433 31 6 0 -0.924253 10.467940 2.162700 32 1 0 4.075226 11.799023 5.903079 33 1 0 0.787068 12.529978 3.453942 34 1 0 0.981005 7.981521 5.302119 35 1 0 -2.195641 8.925354 4.117013 36 1 0 -2.751472 7.049418 8.936288 37 1 0 -1.056443 6.797183 10.478930 38 1 0 0.584970 5.771980 12.005131 39 1 0 3.171336 4.938403 8.670637 40 1 0 1.505934 5.946901 7.135016 41 1 0 1.964472 8.741314 2.369800 42 1 0 0.393653 11.009100 -0.911517 43 1 0 -1.635851 11.580333 0.485812 44 1 0 -0.933756 11.037843 4.901430 45 1 0 -0.172729 10.050786 6.169871 46 1 0 -0.412636 6.478404 3.654124 47 1 0 -2.188531 6.461724 3.609467 48 1 0 -1.281091 7.383861 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824982 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662372 4.225984 4.799450 0.000000 5 N 5.454554 3.842764 5.507800 2.825750 0.000000 6 N 5.983028 5.145356 6.084664 3.062240 1.348069 7 N 7.641326 5.263401 5.407584 4.435021 2.188806 8 N 2.555611 5.213266 7.461663 2.802779 4.380566 9 N 9.344182 12.639841 13.287741 9.062442 10.175903 10 C 7.256642 5.793935 5.982899 4.014415 2.081751 11 C 6.585833 3.959068 5.071960 3.760742 1.345452 12 C 4.073034 2.988928 5.801829 2.416363 1.449382 13 C 4.022406 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978028 5.883044 2.440265 3.839912 15 C 3.722934 3.832231 5.625984 2.926281 5.026782 16 C 1.734530 4.172446 7.185794 2.959167 4.270186 17 C 1.717148 6.250097 9.558297 5.018087 5.936998 18 C 2.539682 6.280589 8.835221 4.121769 5.351786 19 C 8.189205 11.526038 12.383209 8.033193 9.180727 20 C 3.984725 7.574062 9.560227 4.805090 6.063667 21 C 4.697108 8.643136 10.905223 6.122869 7.053142 22 C 6.072070 9.875635 11.720667 7.011818 7.963775 23 C 6.755770 10.156479 11.324552 6.812846 8.006239 24 C 6.293482 9.271640 10.038022 5.661785 7.151365 25 C 4.977496 7.949631 9.082786 4.524182 6.127918 26 C 5.240021 2.369647 3.620210 2.355026 2.963589 27 C 6.417391 3.621397 2.346265 2.649521 3.586770 28 C 7.575367 4.072701 1.343409 4.035244 4.585390 29 C 7.800300 3.615524 2.349150 4.945868 5.056257 30 C 6.866677 2.344419 3.607334 4.794237 4.632928 31 C 5.546915 1.353765 4.062536 3.678430 3.622235 32 H 8.060447 6.868062 6.608902 4.737086 3.123005 33 H 6.736573 3.340918 4.872376 4.247044 2.134494 34 H 4.172154 4.769330 5.748815 0.974185 3.198325 35 H 2.833384 2.248350 6.201326 3.358069 4.124221 36 H 2.453232 7.153038 10.636126 6.081890 6.862630 37 H 4.418213 8.633270 11.409589 6.617671 7.298909 38 H 6.771840 10.729841 12.762290 8.032213 8.812241 39 H 7.120621 9.730704 9.903468 5.851733 7.482044 40 H 4.918025 7.347193 8.086010 3.675565 5.629788 41 H 6.583255 4.511924 2.586328 2.261893 3.715151 42 H 8.832771 4.506222 2.588271 5.988721 6.018582 43 H 7.288757 2.556385 4.508353 5.760335 5.363471 44 H 4.097093 2.295559 6.134616 3.359191 2.079397 45 H 3.530507 3.835716 6.740339 2.707855 2.047267 46 H 4.207410 4.673332 5.547144 2.579955 5.133471 47 H 3.480972 4.402046 6.595024 3.917285 5.940508 48 H 4.618745 3.530172 4.882218 3.304301 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473437 6.435974 0.000000 9 N 9.216440 11.328408 7.629034 0.000000 10 C 1.319505 1.359532 5.760558 10.020716 0.000000 11 C 2.201843 1.320244 5.657558 11.368113 2.088464 12 C 2.434379 3.602291 3.347283 10.005254 3.473905 13 C 3.282048 4.362161 2.970697 10.018707 4.255715 14 C 4.613884 5.856263 2.477867 10.049936 5.710591 15 C 5.707383 6.851367 3.165283 10.352118 6.720551 16 C 4.743018 6.424460 1.301486 8.885931 6.002175 17 C 6.090685 8.070395 2.308051 7.753285 7.407916 18 C 5.294604 7.395850 1.381209 6.860331 6.601804 19 C 8.289468 10.453555 6.488479 1.157837 9.175837 20 C 5.682161 7.908257 2.466498 5.386131 6.914797 21 C 6.598045 8.843879 3.731612 4.830843 7.795089 22 C 7.319658 9.573955 4.876956 3.508104 8.414747 23 C 7.231942 9.452642 5.082730 2.596118 8.233773 24 C 6.405777 8.581890 4.250848 3.508976 7.402491 25 C 5.575096 7.767200 2.869441 4.832544 6.698428 26 C 3.972936 4.258241 4.435560 11.375902 4.570068 27 C 4.316508 4.308019 5.219141 11.591235 4.643495 28 C 5.381807 4.839924 6.567648 12.920565 5.459658 29 C 6.074512 5.303189 7.225238 13.982815 6.140632 30 C 5.835841 5.258890 6.684633 13.812726 6.084569 31 C 4.852361 4.754641 5.348542 12.571418 5.347473 32 H 2.099454 2.151859 6.391963 9.754040 1.080675 33 H 3.230116 2.150396 6.131992 12.297824 3.149647 34 H 3.202235 4.960401 1.985892 8.184145 4.322200 35 H 5.108400 6.104101 3.321248 10.944202 6.143616 36 H 6.966852 8.969664 3.350734 7.705712 8.273166 37 H 6.967384 9.163692 4.068523 5.637039 8.189650 38 H 8.153258 10.391087 5.836384 3.486782 9.220613 39 H 6.658782 8.728111 4.893582 3.488468 7.533998 40 H 5.153596 7.237612 2.520653 5.648570 6.247211 41 H 4.114004 4.384574 4.988236 10.816152 4.448949 42 H 7.011309 6.010286 8.300430 14.993484 6.949066 43 H 6.632544 5.939054 7.431595 14.704132 6.858793 44 H 3.263231 3.972656 4.035486 10.906215 4.128664 45 H 2.518331 4.195766 2.731541 9.136632 3.753641 46 H 5.580345 6.866382 2.969371 9.614848 6.580065 47 H 6.621924 7.852569 3.465350 10.532021 7.697615 48 H 6.029991 6.830438 4.170216 11.310420 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338076 1.550160 0.000000 14 C 4.755475 2.547805 1.560030 0.000000 15 C 5.826351 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956693 2.519006 1.506616 2.483366 17 C 7.215627 4.762429 4.811303 3.914167 4.678151 18 C 6.677825 4.354930 4.269539 3.669999 4.344970 19 C 10.407905 8.932831 8.938993 8.923503 9.256188 20 C 7.403232 5.333028 5.288322 4.936962 5.476373 21 C 8.391741 6.365239 6.524816 6.143528 6.766204 22 C 9.277785 7.445264 7.594944 7.343102 7.880550 23 C 9.278780 7.635915 7.630117 7.537701 7.919522 24 C 8.396218 6.804073 6.609805 6.600684 6.860313 25 C 7.412593 5.606961 5.352709 5.237721 5.549598 26 C 3.204914 2.506326 1.524001 2.531157 3.007155 27 C 3.587846 3.567801 2.536758 3.624015 3.676457 28 C 4.217581 4.697858 3.806900 4.769333 4.685517 29 C 4.521856 5.053483 4.347885 5.121485 5.139297 30 C 4.218848 4.367511 3.843107 4.414574 4.681707 31 C 3.563527 3.090531 2.553902 3.112149 3.644757 32 H 3.131930 4.459647 5.181411 6.616782 7.566033 33 H 1.081521 2.857831 3.534897 4.811593 5.839042 34 H 4.335964 2.641028 1.931135 2.514724 3.078178 35 H 4.880562 2.763625 2.165412 1.093049 2.160093 36 H 8.138717 5.719263 5.869322 4.950119 5.679208 37 H 8.627232 6.511628 6.807032 6.303955 7.043408 38 H 10.116544 8.304736 8.554900 8.274612 8.861844 39 H 8.650959 7.269094 6.959467 7.081230 7.203104 40 H 6.859402 5.126827 4.640984 4.613302 4.772117 41 H 3.896887 3.818951 2.739077 3.875392 3.820031 42 H 5.345471 6.098428 5.430804 6.173395 6.108630 43 H 4.874328 5.044108 4.688132 5.085062 5.398921 44 H 2.738727 1.091277 2.188682 2.812184 4.235752 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997294 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430322 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024652 2.501997 3.721347 1.400941 22 C 5.973041 4.402543 3.774236 2.455082 2.421032 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539750 4.939032 3.765012 2.455297 2.420997 25 C 4.155519 3.758543 2.487136 3.722536 1.400321 26 C 3.861078 6.236527 5.759898 10.323073 6.779285 27 C 4.887447 7.253957 6.587897 10.602159 7.421270 28 C 6.137514 8.538921 7.937883 11.949950 8.802694 29 C 6.574840 8.974085 8.561758 12.972709 9.575966 30 C 5.854059 8.178064 7.946994 12.753235 9.093314 31 C 4.505956 6.812640 6.585396 11.492652 7.752480 32 H 6.796841 8.031583 7.134227 9.002462 7.239997 33 H 5.689142 7.595936 7.198524 11.306350 8.075362 34 H 2.495764 4.251779 3.235774 7.130277 3.835116 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817965 2.735486 2.724586 4.588733 2.160623 38 H 6.862042 5.069069 4.649683 2.673029 3.405686 39 H 6.185236 5.879291 4.636430 2.673536 3.405708 40 H 3.775725 4.026671 2.685353 4.598118 2.150419 41 H 4.926015 7.182855 6.340639 9.870751 6.988755 42 H 7.640074 10.040857 9.639956 13.998112 10.649513 43 H 6.487423 8.717769 8.630201 13.626605 9.850527 44 H 3.344538 5.071113 4.942028 9.817066 6.063130 45 H 2.570084 3.922057 3.504006 8.052630 4.427769 46 H 2.756715 4.791879 4.175187 8.555621 5.069984 47 H 2.695438 4.495021 4.396460 9.427615 5.581917 48 H 3.437629 5.711875 5.399781 10.230781 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791186 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039253 9.088204 9.051439 7.958920 6.743595 27 C 8.741843 9.660644 9.427674 8.221725 7.128751 28 C 10.123718 11.046633 10.796259 9.572110 8.499438 29 C 10.855936 11.877899 11.756395 10.590681 9.437938 30 C 10.305141 11.424345 11.464037 10.394473 9.156297 31 C 8.941865 10.082098 10.177193 9.156404 7.889069 32 H 8.037840 8.492132 8.202446 7.416547 6.901009 33 H 9.087103 10.060645 10.124598 9.229602 8.163938 34 H 5.159263 6.045099 5.876338 4.760286 3.578644 35 H 6.797741 8.069428 8.394877 7.546079 6.169955 36 H 2.925088 4.245391 5.260856 5.279025 4.282770 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134836 8.768142 7.507094 6.515324 42 H 11.935324 12.947739 12.800227 11.615202 10.482607 43 H 11.012025 12.183267 12.308781 11.288471 10.018316 44 H 7.008951 8.169712 8.489848 7.733279 6.498600 45 H 5.362446 6.454193 6.740762 6.028624 4.845946 46 H 6.426899 7.412565 7.281942 6.126533 4.895057 47 H 6.781609 7.935099 8.076592 7.110889 5.798639 48 H 7.826551 8.927470 8.917192 7.806478 6.524530 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538761 5.469483 6.254170 7.026242 7.080641 33 H 3.040259 3.527256 3.895282 3.877550 3.430221 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021558 4.969128 5.020737 4.064977 36 H 7.287521 8.327883 9.606344 10.008029 9.165493 37 H 8.326398 9.167673 10.531420 11.147410 10.472930 38 H 10.061818 10.679226 12.065368 12.865152 12.364977 39 H 8.196460 8.277222 9.579736 10.692841 10.636802 40 H 5.934664 6.204094 7.555353 8.545921 8.357384 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987367 4.914033 4.965439 4.031948 45 H 3.457133 4.471220 5.688209 6.113001 5.416577 46 H 3.348272 3.695842 4.802796 5.519160 5.292180 47 H 4.008168 4.731931 5.658281 5.991896 5.437159 48 H 2.668167 3.178428 3.940017 4.283146 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434889 4.950623 4.913433 0.000000 35 H 2.795593 7.125432 4.725414 3.519429 0.000000 36 H 7.804263 8.852283 8.521380 5.292201 5.201298 37 H 9.091293 8.502402 9.252779 5.687990 6.804475 38 H 11.009234 9.259707 10.901110 7.068896 8.938567 39 H 9.471160 7.452818 9.514759 5.040340 8.089234 40 H 7.146295 6.508937 7.576541 2.788323 5.628605 41 H 3.371774 5.127273 4.112860 3.184805 4.515879 42 H 3.388295 7.785671 4.639513 6.936893 6.027649 43 H 2.134419 7.874706 3.947424 6.557148 4.532979 44 H 2.797413 5.164551 2.698689 3.628769 2.582688 45 H 4.098319 4.601373 3.800509 2.523084 3.094026 46 H 4.289813 7.314895 6.172593 2.630112 3.062831 47 H 4.443118 8.542954 6.760332 3.901386 2.515378 48 H 3.113495 7.776579 5.645934 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305751 0.000000 38 H 4.709723 2.464664 0.000000 39 H 6.293378 4.959748 4.301510 0.000000 40 H 4.752434 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869248 10.176422 7.457828 5.543130 42 H 11.070237 12.230507 13.939290 11.678465 9.571297 43 H 9.653204 11.093991 13.090597 11.585147 9.263816 44 H 5.957492 7.007621 8.972091 8.262074 6.071136 45 H 4.828166 5.471277 7.275476 6.600989 4.537763 46 H 5.804952 6.862513 8.439999 6.354673 4.009991 47 H 5.388628 6.970199 8.868778 7.527557 5.132603 48 H 6.710732 8.106139 9.919337 8.072221 5.681509 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962649 4.503878 0.000000 45 H 4.552239 7.168347 6.065374 1.778310 0.000000 46 H 3.524328 6.482467 6.128958 4.755610 4.375894 47 H 4.897013 6.912712 6.021863 4.917774 4.847730 48 H 3.518111 5.185994 4.624881 4.443370 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722588 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115032864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000018 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000054 -0.000003123 -0.000001358 2 9 -0.000000924 -0.000001393 -0.000000335 3 9 0.000001295 0.000003245 0.000001016 4 8 0.000000591 0.000001056 0.000000228 5 7 -0.000002003 0.000000920 0.000001114 6 7 -0.000002326 0.000001542 0.000001215 7 7 -0.000003008 0.000002419 0.000001932 8 7 0.000000712 -0.000001130 -0.000000447 9 7 0.000001268 0.000001224 0.000000172 10 6 -0.000002934 0.000002347 0.000002065 11 6 -0.000002904 0.000001173 0.000001475 12 6 -0.000001400 -0.000000240 0.000000317 13 6 -0.000000156 0.000000028 0.000000014 14 6 0.000000617 -0.000001153 -0.000000756 15 6 0.000002140 -0.000000846 -0.000000983 16 6 0.000000504 -0.000001712 -0.000000763 17 6 0.000000127 -0.000003016 -0.000001382 18 6 0.000000529 -0.000001627 -0.000001029 19 6 0.000001076 0.000000681 -0.000000042 20 6 0.000000565 -0.000001097 -0.000000602 21 6 0.000000075 -0.000001592 -0.000000883 22 6 0.000000192 -0.000001110 -0.000000538 23 6 0.000001010 0.000000085 -0.000000240 24 6 0.000001482 0.000000745 -0.000000156 25 6 0.000001147 0.000000117 -0.000000346 26 6 0.000000013 0.000000555 0.000000173 27 6 0.000000639 0.000001668 0.000000519 28 6 0.000000639 0.000002105 0.000000778 29 6 0.000000209 0.000001409 0.000000549 30 6 -0.000000388 0.000000203 0.000000251 31 6 -0.000000540 -0.000000182 0.000000078 32 1 -0.000003027 0.000003183 0.000002334 33 1 -0.000002783 0.000000985 0.000001228 34 1 0.000000430 0.000000538 0.000000133 35 1 0.000000113 -0.000001937 -0.000000933 36 1 -0.000000056 -0.000003671 -0.000001615 37 1 -0.000000408 -0.000002634 -0.000001011 38 1 -0.000000131 -0.000001578 -0.000000613 39 1 0.000001940 0.000001677 0.000000136 40 1 0.000001647 0.000000616 -0.000000211 41 1 0.000001001 0.000002258 0.000000675 42 1 0.000000276 0.000001783 0.000000677 43 1 -0.000000757 -0.000000390 0.000000062 44 1 -0.000002037 -0.000000963 0.000000168 45 1 -0.000001651 -0.000000666 0.000000224 46 1 0.000002528 -0.000000192 -0.000000822 47 1 0.000002526 -0.000001726 -0.000001531 48 1 0.000002195 -0.000000582 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003671 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000067 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= -2.41D-11 DEPred=-1.83D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.60588798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 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D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.519237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944602 6.662041 2 9 0 -2.015807 10.801280 2.890772 3 9 0 2.345740 9.537574 -0.061195 4 8 0 1.107307 8.410627 4.436694 5 7 0 1.135652 11.166836 5.059070 6 7 0 2.180005 10.896482 5.867481 7 7 0 2.709469 12.546087 4.417483 8 7 0 -0.482221 7.355791 6.490057 9 7 0 3.711458 4.228857 12.043211 10 6 0 3.096593 11.747742 5.447583 11 6 0 1.470255 12.146278 4.199434 12 6 0 -0.086473 10.391517 5.136532 13 6 0 -0.045269 9.172131 4.180290 14 6 0 -1.329637 8.305970 4.364293 15 6 0 -1.301533 7.077265 3.445360 16 6 0 -1.462140 7.859050 5.796982 17 6 0 -2.194853 7.254602 8.033996 18 6 0 -0.875714 7.013210 7.768940 19 6 0 2.937656 4.701846 11.323420 20 6 0 0.107757 6.425901 8.697056 21 6 0 -0.142615 6.375345 10.074515 22 6 0 0.779786 5.807978 10.939365 23 6 0 1.975776 5.288810 10.429600 24 6 0 2.242276 5.341789 9.057277 25 6 0 1.310329 5.908235 8.200327 26 6 0 0.058546 9.665422 2.742074 27 6 0 1.172719 9.356785 1.962735 28 6 0 1.261830 9.847918 0.669266 29 6 0 0.281018 10.645958 0.102856 30 6 0 -0.835393 10.960054 0.871437 31 6 0 -0.924256 10.467949 2.162704 32 1 0 4.075240 11.798992 5.903086 33 1 0 0.787094 12.529965 3.453938 34 1 0 0.981001 7.981516 5.302111 35 1 0 -2.195644 8.925358 4.117014 36 1 0 -2.751479 7.049405 8.936281 37 1 0 -1.056480 6.797119 10.478921 38 1 0 0.584937 5.771929 12.005125 39 1 0 3.171372 4.938482 8.670652 40 1 0 1.505967 5.946965 7.135028 41 1 0 1.964460 8.741303 2.369787 42 1 0 0.393640 11.009106 -0.911518 43 1 0 -1.635853 11.580349 0.485821 44 1 0 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6.250098 9.558298 5.018091 5.937004 18 C 2.539683 6.280590 8.835224 4.121772 5.351784 19 C 8.189206 11.526033 12.383218 8.033195 9.180707 20 C 3.984725 7.574061 9.560232 4.805093 6.063660 21 C 4.697107 8.643143 10.905238 6.122884 7.053158 22 C 6.072069 9.875639 11.720683 7.011831 7.963784 23 C 6.755771 10.156475 11.324560 6.812848 8.006222 24 C 6.293485 9.271628 10.038020 5.661776 7.151324 25 C 4.977499 7.949619 9.082782 4.524170 6.127878 26 C 5.240023 2.369646 3.620210 2.355026 2.963591 27 C 6.417391 3.621397 2.346265 2.649522 3.586774 28 C 7.575367 4.072701 1.343409 4.035244 4.585394 29 C 7.800300 3.615524 2.349150 4.945869 5.056261 30 C 6.866678 2.344419 3.607334 4.794238 4.632931 31 C 5.546917 1.353764 4.062536 3.678431 3.622237 32 H 8.060451 6.868065 6.608920 4.737082 3.123005 33 H 6.736586 3.340922 4.872365 4.247033 2.134493 34 H 4.172155 4.769328 5.748816 0.974185 3.198320 35 H 2.833384 2.248353 6.201323 3.358069 4.124224 36 H 2.453230 7.153038 10.636127 6.081894 6.862637 37 H 4.418210 8.633285 11.409612 6.617695 7.298949 38 H 6.771837 10.729850 12.762311 8.032232 8.812263 39 H 7.120624 9.730685 9.903457 5.851714 7.481983 40 H 4.918031 7.347174 8.085994 3.675536 5.629723 41 H 6.583254 4.511924 2.586328 2.261894 3.715155 42 H 8.832770 4.506222 2.588272 5.988722 6.018586 43 H 7.288758 2.556385 4.508353 5.760336 5.363473 44 H 4.097106 2.295555 6.134615 3.359190 2.079397 45 H 3.530516 3.835711 6.740342 2.707856 2.047266 46 H 4.207404 4.673338 5.547142 2.579954 5.133468 47 H 3.480962 4.402051 6.595018 3.917284 5.940507 48 H 4.618739 3.530179 4.882211 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473426 6.435964 0.000000 9 N 9.216410 11.328373 7.629034 0.000000 10 C 1.319505 1.359532 5.760547 10.020678 0.000000 11 C 2.201843 1.320244 5.657551 11.368086 2.088464 12 C 2.434378 3.602291 3.347280 10.005242 3.473905 13 C 3.282048 4.362158 2.970698 10.018706 4.255714 14 C 4.613883 5.856262 2.477868 10.049939 5.710589 15 C 5.707381 6.851363 3.165286 10.352128 6.720548 16 C 4.743013 6.424457 1.301486 8.885932 6.002170 17 C 6.090686 8.070400 2.308050 7.753286 7.407918 18 C 5.294598 7.395846 1.381209 6.860332 6.601797 19 C 8.289440 10.453523 6.488480 1.157837 9.175803 20 C 5.682148 7.908245 2.466498 5.386131 6.914782 21 C 6.598059 8.843894 3.731614 4.830843 7.795103 22 C 7.319665 9.573961 4.876958 3.508104 8.414752 23 C 7.231918 9.452616 5.082731 2.596118 8.233744 24 C 6.405724 8.581834 4.250847 3.508976 7.402431 25 C 5.575045 7.767148 2.869438 4.832544 6.698372 26 C 3.972941 4.258242 4.435562 11.375902 4.570073 27 C 4.316518 4.308020 5.219143 11.591239 4.643505 28 C 5.381818 4.839928 6.567650 12.920570 5.459670 29 C 6.074522 5.303195 7.225240 13.982818 6.140644 30 C 5.835847 5.258896 6.684634 13.812725 6.084577 31 C 4.852365 4.754644 5.348543 12.571417 5.347479 32 H 2.099454 2.151859 6.391950 9.753995 1.080675 33 H 3.230116 2.150396 6.131986 12.297800 3.149647 34 H 3.202231 4.960392 1.985892 8.184147 4.322193 35 H 5.108401 6.104105 3.321249 10.944202 6.143617 36 H 6.966855 8.969672 3.350733 7.705715 8.273169 37 H 6.967424 9.163735 4.068528 5.637038 8.189692 38 H 8.153280 10.391111 5.836387 3.486782 9.220636 39 H 6.658705 8.728028 4.893579 3.488469 7.533909 40 H 5.153515 7.237533 2.520648 5.648570 6.247125 41 H 4.114015 4.384573 4.988238 10.816160 4.448959 42 H 7.011320 6.010293 8.300432 14.993488 6.949079 43 H 6.632549 5.939061 7.431596 14.704130 6.858802 44 H 3.263230 3.972657 4.035486 10.906203 4.128663 45 H 2.518329 4.195765 2.731535 9.136619 3.753639 46 H 5.580341 6.866375 2.969374 9.614859 6.580060 47 H 6.621921 7.852566 3.465354 10.532034 7.697612 48 H 6.029989 6.830435 4.170219 11.310429 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956694 2.519006 1.506616 2.483366 17 C 7.215634 4.762436 4.811307 3.914166 4.678146 18 C 6.677824 4.354932 4.269542 3.670000 4.344971 19 C 10.407882 8.932821 8.938992 8.923505 9.256196 20 C 7.403223 5.333026 5.288324 4.936963 5.476376 21 C 8.391758 6.365255 6.524828 6.143532 6.766202 22 C 9.277794 7.445274 7.594954 7.343106 7.880551 23 C 9.278760 7.635906 7.630117 7.537703 7.919529 24 C 8.396173 6.804047 6.609794 6.600684 6.860326 25 C 7.412550 5.606934 5.352697 5.237720 5.549610 26 C 3.204913 2.506326 1.524001 2.531157 3.007155 27 C 3.587843 3.567803 2.536758 3.624013 3.676453 28 C 4.217580 4.697859 3.806900 4.769332 4.685514 29 C 4.521858 5.053482 4.347885 5.121484 5.139297 30 C 4.218851 4.367510 3.843107 4.414575 4.681710 31 C 3.563529 3.090529 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181411 6.616780 7.566030 33 H 1.081521 2.857831 3.534892 4.811593 5.839038 34 H 4.335956 2.641027 1.931134 2.514721 3.078175 35 H 4.880566 2.763627 2.165412 1.093049 2.160093 36 H 8.138726 5.719271 5.869326 4.950118 5.679202 37 H 8.627273 6.511661 6.807054 6.303961 7.043403 38 H 10.116567 8.304755 8.554915 8.274617 8.861843 39 H 8.650891 7.269054 6.959448 7.081228 7.203121 40 H 6.859334 5.126781 4.640959 4.613299 4.772136 41 H 3.896884 3.818954 2.739077 3.875389 3.820025 42 H 5.345474 6.098428 5.430804 6.173395 6.108630 43 H 4.874332 5.044107 4.688132 5.085063 5.398926 44 H 2.738729 1.091277 2.188683 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759900 10.323074 6.779287 27 C 4.887446 7.253959 6.587901 10.602164 7.421274 28 C 6.137513 8.538922 7.937886 11.949955 8.802698 29 C 6.574840 8.974086 8.561760 12.972712 9.575969 30 C 5.854060 8.178065 7.946996 12.753235 9.093315 31 C 4.505956 6.812641 6.585397 11.492650 7.752481 32 H 6.796835 8.031583 7.134218 9.002422 7.239979 33 H 5.689143 7.595945 7.198524 11.306330 8.075356 34 H 2.495763 4.251782 3.235777 7.130279 3.835120 35 H 2.120691 4.258424 4.328405 9.804137 5.703483 36 H 3.489000 1.079841 2.209636 6.601190 2.936191 37 H 4.817968 2.735479 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649682 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673537 3.405708 40 H 3.775724 4.026677 2.685354 4.598117 2.150420 41 H 4.926014 7.182857 6.340643 9.870758 6.988760 42 H 7.640074 10.040857 9.639958 13.998116 10.649516 43 H 6.487424 8.717770 8.630203 13.626604 9.850528 44 H 3.344542 5.071124 4.942032 9.817056 6.063130 45 H 2.570082 3.922065 3.504007 8.052618 4.427765 46 H 2.756714 4.791874 4.175187 8.555631 5.069987 47 H 2.695438 4.495014 4.396460 9.427627 5.581920 48 H 3.437629 5.711870 5.399781 10.230790 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088214 9.051440 7.958911 6.743586 27 C 8.741857 9.660657 9.427679 8.221719 7.128744 28 C 10.123732 11.046647 10.796264 9.572105 8.499432 29 C 10.855948 11.877910 11.756398 10.590675 9.437932 30 C 10.305151 11.424353 11.464038 10.394465 9.156289 31 C 8.941875 10.082106 10.177192 9.156395 7.889059 32 H 8.037853 8.492136 8.202412 7.416478 6.900947 33 H 9.087120 10.060654 10.124581 9.229563 8.163902 34 H 5.159277 6.045112 5.876341 4.760277 3.578632 35 H 6.797743 8.069430 8.394877 7.546078 6.169953 36 H 2.925082 4.245388 5.260859 5.279032 4.282777 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330688 9.134852 8.768149 7.507090 6.515318 42 H 11.935336 12.947751 12.800231 11.615197 10.482601 43 H 11.012034 12.183274 12.308781 11.288462 10.018307 44 H 7.008967 8.169722 8.489841 7.733255 6.498577 45 H 5.362462 6.454203 6.740752 6.028595 4.845916 46 H 6.426897 7.412566 7.281951 6.126549 4.895072 47 H 6.781602 7.935097 8.076602 7.110910 5.798659 48 H 7.826551 8.927472 8.917199 7.806489 6.524540 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538768 5.469494 6.254185 7.026256 7.080651 33 H 3.040252 3.527245 3.895272 3.877544 3.430218 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742175 4.021556 4.969125 5.020736 4.064977 36 H 7.287523 8.327885 9.606345 10.008029 9.165493 37 H 8.326419 9.167695 10.531442 11.147430 10.472949 38 H 10.061834 10.679245 12.065387 12.865168 12.364990 39 H 8.196444 8.277208 9.579723 10.692828 10.636787 40 H 5.934643 6.204074 7.555336 8.545904 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471222 5.688210 6.113001 5.416575 46 H 3.348273 3.695841 4.802796 5.519163 5.292185 47 H 4.008168 4.731926 5.658277 5.991895 5.437162 48 H 2.668166 3.178422 3.940012 4.283146 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974544 4.164679 0.000000 34 H 4.434888 4.950617 4.913424 0.000000 35 H 2.795593 7.125433 4.725419 3.519427 0.000000 36 H 7.804264 8.852284 8.521392 5.292204 5.201297 37 H 9.091311 8.502444 9.252820 5.688012 6.804481 38 H 11.009247 9.259729 10.901134 7.068913 8.938570 39 H 9.471143 7.452718 9.514699 5.040322 8.089231 40 H 7.146277 6.508845 7.576482 2.788291 5.628601 41 H 3.371775 5.127286 4.112849 3.184807 4.515876 42 H 3.388295 7.785687 4.639507 6.936893 6.027647 43 H 2.134419 7.874716 3.947425 6.557148 4.532980 44 H 2.797410 5.164551 2.698692 3.628769 2.582694 45 H 4.098317 4.601371 3.800511 2.523083 3.094026 46 H 4.289817 7.314890 6.172587 2.630108 3.062831 47 H 4.443121 8.542950 6.760330 3.901383 2.515377 48 H 3.113500 7.776577 5.645929 3.730009 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959514 2.479668 0.000000 41 H 8.259627 8.869272 10.176444 7.457814 5.543109 42 H 11.070237 12.230527 13.939307 11.678452 9.571282 43 H 9.653204 11.094008 13.090609 11.585132 9.263801 44 H 5.957503 7.007655 8.972110 8.262038 6.071098 45 H 4.828175 5.471314 7.275496 6.600947 4.537713 46 H 5.804946 6.862507 8.439997 6.354693 4.010014 47 H 5.388619 6.970183 8.868770 7.527585 5.132636 48 H 6.710727 8.106135 9.919336 8.072235 5.681524 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552243 7.168347 6.065372 1.778310 0.000000 46 H 3.524323 6.482470 6.128964 4.755612 4.375892 47 H 4.897006 6.912712 6.021867 4.917777 4.847729 48 H 3.518102 5.185994 4.624887 4.443373 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117024114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000016 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1433 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2426 2170. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000158 -0.000003210 -0.000001442 2 9 -0.000001123 -0.000001342 -0.000000265 3 9 0.000001193 0.000003290 0.000001091 4 8 0.000000434 0.000000881 0.000000416 5 7 -0.000002480 0.000000848 0.000001004 6 7 -0.000002284 0.000001685 0.000001623 7 7 -0.000003385 0.000002635 0.000002329 8 7 0.000000702 -0.000000962 -0.000000715 9 7 0.000001201 0.000001188 0.000000098 10 6 -0.000002537 0.000002194 0.000001509 11 6 -0.000002549 0.000001180 0.000001264 12 6 -0.000001341 -0.000000285 0.000000307 13 6 -0.000000116 0.000000034 0.000000140 14 6 0.000000720 -0.000001051 -0.000000677 15 6 0.000002015 -0.000000959 -0.000001011 16 6 0.000000254 -0.000001757 -0.000000920 17 6 0.000000044 -0.000002926 -0.000001200 18 6 0.000000421 -0.000001644 -0.000000997 19 6 0.000001319 0.000000618 0.000000174 20 6 0.000000558 -0.000001071 -0.000000597 21 6 0.000000115 -0.000001612 -0.000000743 22 6 0.000000163 -0.000000996 -0.000000498 23 6 0.000000806 0.000000150 -0.000000201 24 6 0.000001331 0.000000735 -0.000000434 25 6 0.000001330 0.000000016 -0.000000373 26 6 0.000000097 0.000000483 0.000000131 27 6 0.000000573 0.000001664 0.000000632 28 6 0.000000737 0.000002119 0.000000596 29 6 0.000000164 0.000001427 0.000000568 30 6 -0.000000348 0.000000194 0.000000205 31 6 -0.000000328 -0.000000306 -0.000000087 32 1 -0.000003082 0.000003187 0.000002366 33 1 -0.000002718 0.000000975 0.000001302 34 1 0.000000623 0.000000653 -0.000000029 35 1 0.000000147 -0.000001953 -0.000000877 36 1 -0.000000014 -0.000003718 -0.000001567 37 1 -0.000000405 -0.000002525 -0.000001000 38 1 -0.000000073 -0.000001533 -0.000000630 39 1 0.000001960 0.000001572 0.000000141 40 1 0.000001594 0.000000558 -0.000000241 41 1 0.000001002 0.000002290 0.000000724 42 1 0.000000293 0.000001766 0.000000710 43 1 -0.000000796 -0.000000394 0.000000082 44 1 -0.000001983 -0.000000994 0.000000215 45 1 -0.000001681 -0.000000616 0.000000229 46 1 0.000002510 -0.000000158 -0.000000852 47 1 0.000002561 -0.000001718 -0.000001543 48 1 0.000002221 -0.000000613 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000081 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= -3.46D-11 DEPred=-1.52D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.63536620D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73893 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 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2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.906071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.944644 6.662054 2 9 0 -2.015816 10.801257 2.890754 3 9 0 2.345766 9.537588 -0.061178 4 8 0 1.107319 8.410652 4.436710 5 7 0 1.135621 11.166866 5.059074 6 7 0 2.179979 10.896523 5.867481 7 7 0 2.709420 12.546138 4.417486 8 7 0 -0.482215 7.355780 6.490054 9 7 0 3.711435 4.228780 12.043188 10 6 0 3.096559 11.747790 5.447579 11 6 0 1.470211 12.146313 4.199438 12 6 0 -0.086492 10.391528 5.136532 13 6 0 -0.045266 9.172139 4.180295 14 6 0 -1.329624 8.305961 4.364291 15 6 0 -1.301491 7.077249 3.445369 16 6 0 -1.462131 7.859052 5.796982 17 6 0 -2.194837 7.254643 8.034010 18 6 0 -0.875705 7.013221 7.768943 19 6 0 2.937638 4.701787 11.323403 20 6 0 0.107760 6.425897 8.697056 21 6 0 -0.142574 6.375413 10.074524 22 6 0 0.779821 5.808028 10.939369 23 6 0 1.975765 5.288770 10.429589 24 6 0 2.242228 5.341678 9.057255 25 6 0 1.310288 5.908143 8.200311 26 6 0 0.058553 9.665425 2.742077 27 6 0 1.172734 9.356797 1.962747 28 6 0 1.261847 9.847923 0.669275 29 6 0 0.281028 10.645947 0.102853 30 6 0 -0.835392 10.960033 0.871426 31 6 0 -0.924256 10.467935 2.162695 32 1 0 4.075206 11.799050 5.903079 33 1 0 0.787044 12.529996 3.453946 34 1 0 0.981010 7.981532 5.302122 35 1 0 -2.195637 8.925334 4.116999 36 1 0 -2.751457 7.049460 8.936302 37 1 0 -1.056401 6.797260 10.478939 38 1 0 0.585003 5.772034 12.005137 39 1 0 3.171290 4.938302 8.670619 40 1 0 1.505895 5.946820 7.135003 41 1 0 1.964480 8.741328 2.369808 42 1 0 0.393653 11.009090 -0.911522 43 1 0 -1.635858 11.580315 0.485801 44 1 0 -0.933774 11.037845 4.901425 45 1 0 -0.172745 10.050795 6.169870 46 1 0 -0.412597 6.478404 3.654145 47 1 0 -2.188490 6.461702 3.609470 48 1 0 -1.281049 7.383841 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824966 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662366 4.225985 4.799451 0.000000 5 N 5.454521 3.842764 5.507810 2.825748 0.000000 6 N 5.982995 5.145355 6.084668 3.062231 1.348069 7 N 7.641293 5.263400 5.407591 4.435013 2.188806 8 N 2.555611 5.213272 7.461662 2.802783 4.380579 9 N 9.344180 12.639854 13.287744 9.062449 10.175938 10 C 7.256609 5.793933 5.982899 4.014402 2.081751 11 C 6.585801 3.959067 5.071971 3.760738 1.345452 12 C 4.073003 2.988928 5.801834 2.416362 1.449382 13 C 4.022393 2.863566 4.882691 1.405013 2.479048 14 C 2.842274 2.978032 5.883040 2.440265 3.839912 15 C 3.722955 3.832244 5.625976 2.926275 5.026780 16 C 1.734530 4.172446 7.185791 2.959168 4.270182 17 C 1.717148 6.250088 9.558293 5.018083 5.936976 18 C 2.539682 6.280589 8.835219 4.121768 5.351783 19 C 8.189203 11.526050 12.383213 8.033199 9.180759 20 C 3.984724 7.574067 9.560227 4.805092 6.063678 21 C 4.697108 8.643130 10.905211 6.122857 7.053123 22 C 6.072070 9.875633 11.720658 7.011810 7.963768 23 C 6.755768 10.156489 11.324555 6.812852 8.006265 24 C 6.293480 9.271660 10.038037 5.661807 7.151422 25 C 4.977494 7.949650 9.082801 4.524206 6.127972 26 C 5.240011 2.369647 3.620210 2.355026 2.963592 27 C 6.417384 3.621397 2.346265 2.649522 3.586777 28 C 7.575360 4.072701 1.343409 4.035244 4.585398 29 C 7.800292 3.615523 2.349150 4.945869 5.056264 30 C 6.866666 2.344419 3.607334 4.794238 4.632933 31 C 5.546903 1.353765 4.062535 3.678431 3.622238 32 H 8.060415 6.868060 6.608898 4.737070 3.123006 33 H 6.736543 3.340920 4.872394 4.247045 2.134494 34 H 4.172147 4.769331 5.748813 0.974185 3.198332 35 H 2.833384 2.248355 6.201319 3.358069 4.124227 36 H 2.453233 7.153028 10.636122 6.081885 6.862602 37 H 4.418214 8.633252 11.409566 6.617647 7.298860 38 H 6.771840 10.729833 12.762274 8.032198 8.812218 39 H 7.120618 9.730733 9.903494 5.851767 7.482127 40 H 4.918021 7.347222 8.086038 3.675611 5.629873 41 H 6.583249 4.511924 2.586329 2.261893 3.715157 42 H 8.832763 4.506222 2.588271 5.988721 6.018590 43 H 7.288744 2.556384 4.508353 5.760336 5.363475 44 H 4.097058 2.295559 6.134621 3.359190 2.079397 45 H 3.530470 3.835715 6.740344 2.707855 2.047267 46 H 4.207429 4.673344 5.547143 2.579949 5.133467 47 H 3.481007 4.402057 6.595014 3.917281 5.940508 48 H 4.618765 3.530189 4.882204 3.304291 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473448 6.435984 0.000000 9 N 9.216480 11.328451 7.629032 0.000000 10 C 1.319505 1.359532 5.760567 10.020761 0.000000 11 C 2.201843 1.320244 5.657570 11.368150 2.088464 12 C 2.434378 3.602290 3.347295 10.005279 3.473904 13 C 3.282044 4.362158 2.970702 10.018717 4.255708 14 C 4.613881 5.856262 2.477865 10.049932 5.710586 15 C 5.707374 6.851362 3.165265 10.352087 6.720539 16 C 4.743012 6.424455 1.301486 8.885930 6.002168 17 C 6.090661 8.070372 2.308051 7.753283 7.407892 18 C 5.294601 7.395847 1.381209 6.860331 6.601799 19 C 8.289505 10.453593 6.488478 1.157837 9.175878 20 C 5.682172 7.908267 2.466497 5.386130 6.914807 21 C 6.598022 8.843856 3.731609 4.830844 7.795065 22 C 7.319649 9.573945 4.876953 3.508105 8.414737 23 C 7.231973 9.452673 5.082729 2.596118 8.233805 24 C 6.405844 8.581955 4.250849 3.508975 7.402561 25 C 5.575159 7.767259 2.869442 4.832543 6.698491 26 C 3.972934 4.258239 4.435564 11.375910 4.570062 27 C 4.316509 4.308021 5.219142 11.591241 4.643491 28 C 5.381810 4.839929 6.567648 12.920571 5.459657 29 C 6.074516 5.303194 7.225239 13.982822 6.140632 30 C 5.835843 5.258894 6.684636 13.812736 6.084568 31 C 4.852361 4.754641 5.348546 12.571429 5.347471 32 H 2.099454 2.151859 6.391969 9.754089 1.080675 33 H 3.230116 2.150396 6.132004 12.297858 3.149647 34 H 3.202238 4.960404 1.985895 8.184151 4.322199 35 H 5.108404 6.104105 3.321250 10.944204 6.143618 36 H 6.966823 8.969635 3.350734 7.705709 8.273136 37 H 6.967328 9.163636 4.068518 5.637040 8.189592 38 H 8.153230 10.391057 5.836381 3.486784 9.220582 39 H 6.658880 8.728209 4.893584 3.488466 7.534103 40 H 5.153694 7.237705 2.520657 5.648570 6.247309 41 H 4.114004 4.384575 4.988235 10.816156 4.448943 42 H 7.011313 6.010293 8.300430 14.993491 6.949068 43 H 6.632546 5.939057 7.431598 14.704143 6.858794 44 H 3.263233 3.972657 4.035498 10.906241 4.128666 45 H 2.518334 4.195767 2.731556 9.136661 3.753644 46 H 5.580330 6.866373 2.969346 9.614806 6.580046 47 H 6.621916 7.852565 3.465330 10.531982 7.697604 48 H 6.029981 6.830432 4.170201 11.310387 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956690 2.519004 1.506616 2.483366 17 C 7.215605 4.762410 4.811296 3.914167 4.678158 18 C 6.677823 4.354929 4.269538 3.669997 4.344961 19 C 10.407939 8.932855 8.939002 8.923499 9.256158 20 C 7.403242 5.333038 5.288326 4.936959 5.476355 21 C 8.391722 6.365225 6.524805 6.143523 6.766193 22 C 9.277778 7.445259 7.594939 7.343097 7.880535 23 C 9.278807 7.635935 7.630125 7.537697 7.919495 24 C 8.396276 6.804116 6.609826 6.600682 6.860278 25 C 7.412646 5.607003 5.352731 5.237720 5.549565 26 C 3.204916 2.506328 1.524002 2.531157 3.007157 27 C 3.587852 3.567805 2.536758 3.624012 3.676451 28 C 4.217590 4.697862 3.806901 4.769330 4.685513 29 C 4.521865 5.053486 4.347886 5.121483 5.139298 30 C 4.218854 4.367514 3.843108 4.414574 4.681713 31 C 3.563530 3.090533 2.553903 3.112150 3.644764 32 H 3.131930 4.459646 5.181402 6.616775 7.566017 33 H 1.081521 2.857832 3.534901 4.811598 5.839049 34 H 4.335969 2.641035 1.931136 2.514719 3.078161 35 H 4.880568 2.763633 2.165414 1.093049 2.160093 36 H 8.138690 5.719241 5.869313 4.950120 5.679218 37 H 8.627182 6.511590 6.807009 6.303948 7.043407 38 H 10.116519 8.304720 8.554888 8.274606 8.861833 39 H 8.651044 7.269154 6.959499 7.081230 7.203063 40 H 6.859485 5.126892 4.641022 4.613303 4.772074 41 H 3.896893 3.818954 2.739077 3.875387 3.820020 42 H 5.345481 6.098432 5.430804 6.173393 6.108631 43 H 4.874333 5.044110 4.688132 5.085062 5.398930 44 H 2.738727 1.091277 2.188682 2.812187 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187953 46 H 5.997292 4.197185 2.769111 2.164535 1.091942 47 H 6.785938 4.711035 3.502245 2.169954 1.092060 48 H 5.787808 4.239955 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609045 5.702500 0.000000 20 C 3.595680 2.535429 1.474295 4.228294 0.000000 21 C 4.715907 3.024653 2.501996 3.721348 1.400941 22 C 5.973038 4.402544 3.774236 2.455082 2.421032 23 C 6.315578 5.195900 4.264229 1.438281 2.790013 24 C 5.539749 4.939029 3.765011 2.455297 2.420997 25 C 4.155519 3.758539 2.487135 3.722535 1.400321 26 C 3.861077 6.236521 5.759897 10.323081 6.779288 27 C 4.887445 7.253952 6.587895 10.602165 7.421271 28 C 6.137512 8.538916 7.937881 11.949956 8.802695 29 C 6.574838 8.974080 8.561756 12.972716 9.575968 30 C 5.854058 8.178057 7.946993 12.753244 9.093316 31 C 4.505954 6.812633 6.585395 11.492661 7.752483 32 H 6.796833 8.031559 7.134222 9.002506 7.240006 33 H 5.689141 7.595916 7.198523 11.306382 8.075373 34 H 2.495762 4.251774 3.235772 7.130284 3.835119 35 H 2.120691 4.258425 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601184 2.936187 37 H 4.817960 2.735492 2.724586 4.588734 2.160623 38 H 6.862040 5.069072 4.649683 2.673029 3.405686 39 H 6.185237 5.879287 4.636429 2.673536 3.405709 40 H 3.775726 4.026665 2.685351 4.598118 2.150419 41 H 4.926013 7.182850 6.340636 9.870755 6.988755 42 H 7.640072 10.040851 9.639954 13.998118 10.649514 43 H 6.487421 8.717761 8.630199 13.626615 9.850530 44 H 3.344534 5.071093 4.942026 9.817090 6.063140 45 H 2.570078 3.922033 3.504004 8.052657 4.427780 46 H 2.756712 4.791883 4.175172 8.555581 5.069958 47 H 2.695439 4.495036 4.396452 9.427579 5.581897 48 H 3.437629 5.711882 5.399772 10.230751 6.521881 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416987 2.791748 2.407523 1.386992 0.000000 26 C 8.039243 9.088198 9.051446 7.958939 6.743614 27 C 8.741832 9.660636 9.427679 8.221742 7.128769 28 C 10.123707 11.046625 10.796263 9.572126 8.499454 29 C 10.855926 11.877892 11.756401 10.590698 9.437955 30 C 10.305133 11.424340 11.464044 10.394491 9.156314 31 C 8.941857 10.082094 10.177201 9.156423 7.889087 32 H 8.037814 8.492120 8.202480 7.416622 6.901074 33 H 9.087086 10.060639 10.124624 9.229655 8.163988 34 H 5.159252 6.045093 5.876344 4.760307 3.578668 35 H 6.797740 8.069429 8.394879 7.546083 6.169959 36 H 2.925092 4.245392 5.260852 5.279018 4.282763 37 H 1.084706 2.135951 3.387035 3.875675 3.403512 38 H 2.149581 1.084026 2.156413 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150607 40 H 3.397341 3.875519 3.392360 2.145561 1.083807 41 H 8.330660 9.134826 8.768145 7.507111 6.515341 42 H 11.935314 12.947733 12.800232 11.615218 10.482622 43 H 11.012017 12.183263 12.308789 11.288488 10.018332 44 H 7.008939 8.169709 8.489869 7.733319 6.498638 45 H 5.362431 6.454190 6.740785 6.028670 4.845993 46 H 6.426880 7.412540 7.281905 6.126486 4.895013 47 H 6.781604 7.935085 8.076560 7.110842 5.798594 48 H 7.826540 8.927454 8.917164 7.806443 6.524499 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538754 5.469476 6.254166 7.026240 7.080640 33 H 3.040267 3.527269 3.895298 3.877566 3.430232 34 H 3.200040 3.616565 5.002555 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064974 36 H 7.287514 8.327878 9.606339 10.008022 9.165485 37 H 8.326376 9.167650 10.531398 11.147389 10.472910 38 H 10.061806 10.679211 12.065354 12.865139 12.364966 39 H 8.196490 8.277251 9.579763 10.692869 10.636830 40 H 5.934697 6.204126 7.555383 8.545948 8.357412 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744273 3.987371 4.914037 4.965443 4.031951 45 H 3.457134 4.471223 5.688213 6.113004 5.416579 46 H 3.348277 3.695842 4.802799 5.519167 5.292190 47 H 4.008169 4.731924 5.658275 5.991894 5.437163 48 H 2.668167 3.178417 3.940008 4.283146 3.913524 31 32 33 34 35 31 C 0.000000 32 H 6.384118 0.000000 33 H 2.974554 4.164678 0.000000 34 H 4.434889 4.950620 4.913441 0.000000 35 H 2.795592 7.125433 4.725422 3.519427 0.000000 36 H 7.804255 8.852252 8.521355 5.292196 5.201300 37 H 9.091273 8.502340 9.252734 5.687968 6.804472 38 H 11.009224 9.259673 10.901088 7.068883 8.938567 39 H 9.471189 7.452932 9.514837 5.040372 8.089239 40 H 7.146325 6.509039 7.576618 2.788371 5.628609 41 H 3.371774 5.127264 4.112872 3.184803 4.515873 42 H 3.388295 7.785670 4.639528 6.936892 6.027643 43 H 2.134418 7.874706 3.947434 6.557148 4.532977 44 H 2.797415 5.164554 2.698689 3.628774 2.582698 45 H 4.098320 4.601376 3.800510 2.523091 3.094033 46 H 4.289822 7.314872 6.172600 2.630088 3.062831 47 H 4.443124 8.542939 6.760339 3.901370 2.515376 48 H 3.113506 7.776561 5.645944 3.729994 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305764 0.000000 38 H 4.709727 2.464665 0.000000 39 H 6.293370 4.959749 4.301511 0.000000 40 H 4.752424 4.297734 4.959516 2.479670 0.000000 41 H 8.259620 8.869225 10.176406 7.457857 5.543164 42 H 11.070231 12.230486 13.939277 11.678491 9.571323 43 H 9.653195 11.093972 13.090587 11.585174 9.263842 44 H 5.957468 7.007586 8.972077 8.262130 6.071193 45 H 4.828138 5.471236 7.275460 6.601053 4.537833 46 H 5.804959 6.862505 8.439978 6.354618 4.009933 47 H 5.388648 6.970210 8.868773 7.527498 5.132540 48 H 6.710743 8.106136 9.919324 8.072179 5.681469 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962654 4.503880 0.000000 45 H 4.552243 7.168351 6.065375 1.778309 0.000000 46 H 3.524322 6.482474 6.128970 4.755611 4.375887 47 H 4.897001 6.912711 6.021870 4.917778 4.847728 48 H 3.518093 5.185995 4.624894 4.443378 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722586 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113924686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000002 0.000021 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2752 388. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000003285 -0.000001525 2 9 -0.000000901 -0.000001465 -0.000000266 3 9 0.000001321 0.000003254 0.000000990 4 8 0.000000544 0.000000971 0.000000103 5 7 -0.000001778 0.000000895 0.000001081 6 7 -0.000002099 0.000000982 0.000000749 7 7 -0.000002788 0.000001803 0.000001356 8 7 0.000000376 -0.000001039 -0.000000468 9 7 0.000001218 0.000001244 0.000000162 10 6 -0.000003390 0.000003121 0.000002838 11 6 -0.000002920 0.000001672 0.000001740 12 6 -0.000001879 -0.000000420 0.000000406 13 6 0.000000022 0.000000236 -0.000000228 14 6 0.000000486 -0.000001337 -0.000000707 15 6 0.000002212 -0.000000836 -0.000001026 16 6 0.000000652 -0.000001545 -0.000000983 17 6 0.000000285 -0.000002915 -0.000001454 18 6 0.000000491 -0.000001830 -0.000000604 19 6 0.000001073 0.000000711 -0.000000081 20 6 0.000000723 -0.000001104 -0.000000763 21 6 0.000000162 -0.000001745 -0.000000905 22 6 0.000000468 -0.000001194 -0.000000647 23 6 0.000000893 0.000000142 -0.000000384 24 6 0.000001510 0.000000630 0.000000302 25 6 0.000000950 0.000000315 -0.000000213 26 6 -0.000000098 0.000000466 0.000000352 27 6 0.000000704 0.000001732 0.000000398 28 6 0.000000580 0.000002104 0.000000982 29 6 0.000000278 0.000001351 0.000000467 30 6 -0.000000366 0.000000225 0.000000162 31 6 -0.000000523 -0.000000143 0.000000308 32 1 -0.000003053 0.000003192 0.000002263 33 1 -0.000002797 0.000000870 0.000001222 34 1 0.000000512 0.000000569 0.000000264 35 1 0.000000145 -0.000001752 -0.000000892 36 1 -0.000000058 -0.000003601 -0.000001643 37 1 -0.000000441 -0.000002630 -0.000001012 38 1 -0.000000094 -0.000001575 -0.000000675 39 1 0.000001868 0.000001693 0.000000151 40 1 0.000001645 0.000000595 -0.000000255 41 1 0.000001017 0.000002277 0.000000643 42 1 0.000000246 0.000001784 0.000000698 43 1 -0.000000739 -0.000000393 0.000000035 44 1 -0.000002025 -0.000000895 0.000000097 45 1 -0.000001511 -0.000000626 0.000000230 46 1 0.000002457 -0.000000183 -0.000000853 47 1 0.000002470 -0.000001744 -0.000001527 48 1 0.000002169 -0.000000580 -0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000106 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= 8.23D-11 DEPred=-5.91D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.03559657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495719D-03 Quartic linear search produced a step of -0.82191. Iteration 1 RMS(Cart)= 0.00004851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53867 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73893 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 -0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 0.00000 1.91085 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 0.00000 1.91723 A34 1.92457 -0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 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-0.00000 2.09024 A58 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 -0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 -0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A72 2.06838 0.00000 -0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 0.00000 2.09704 A77 2.12353 -0.00000 -0.00000 0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 -0.00000 0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A81 2.07876 -0.00000 -0.00000 0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 -0.00000 0.00000 2.05528 A83 2.14908 -0.00000 -0.00000 0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 -0.00000 0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12111 -0.00000 -0.00001 0.00000 -0.00000 3.12110 D3 0.00723 0.00000 -0.00000 -0.00000 -0.00000 0.00723 D4 -3.11211 -0.00000 -0.00001 0.00000 -0.00001 -3.11212 D5 1.22662 0.00000 -0.00001 -0.00001 -0.00002 1.22660 D6 -0.89397 -0.00000 -0.00001 -0.00001 -0.00002 -0.89399 D7 -2.99174 -0.00000 -0.00001 -0.00001 -0.00002 -2.99175 D8 0.00649 0.00000 0.00000 -0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00001 0.00000 0.00001 3.08405 D10 -0.00788 0.00000 0.00000 -0.00000 0.00000 -0.00788 D11 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D12 -3.07847 0.00000 -0.00000 -0.00000 -0.00001 -3.07848 D13 0.07126 -0.00000 -0.00001 -0.00000 -0.00001 0.07125 D14 -1.57553 -0.00000 -0.00001 -0.00000 -0.00001 -1.57554 D15 2.56947 0.00000 -0.00001 0.00000 -0.00001 2.56946 D16 0.51650 -0.00000 -0.00001 0.00000 -0.00001 0.51649 D17 1.48811 -0.00000 -0.00000 0.00000 0.00000 1.48811 D18 -0.65007 0.00000 -0.00000 0.00000 0.00000 -0.65007 D19 -2.70304 -0.00000 -0.00000 0.00000 0.00000 -2.70304 D20 -0.00323 -0.00000 -0.00001 0.00000 -0.00001 -0.00324 D21 3.13163 0.00000 0.00000 -0.00000 0.00000 3.13163 D22 -0.00128 0.00000 0.00001 -0.00000 0.00001 -0.00127 D23 -3.13602 -0.00000 -0.00000 0.00000 -0.00000 -3.13602 D24 0.00542 -0.00000 -0.00001 0.00000 -0.00001 0.00541 D25 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D26 -0.00658 0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12777 0.00000 0.00001 -0.00000 0.00001 -3.12777 D28 0.01251 0.00000 0.00000 -0.00000 -0.00000 0.01251 D29 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14096 D30 0.94356 0.00000 -0.00000 0.00000 -0.00000 0.94356 D31 3.07108 0.00000 -0.00000 0.00000 -0.00000 3.07107 D32 -1.09656 -0.00000 -0.00000 0.00000 -0.00000 -1.09656 D33 3.06496 -0.00000 -0.00000 -0.00000 -0.00000 3.06496 D34 -1.09071 -0.00000 -0.00000 0.00000 -0.00000 -1.09072 D35 1.02484 -0.00000 -0.00000 0.00000 -0.00000 1.02484 D36 -1.11305 0.00000 -0.00000 -0.00000 -0.00000 -1.11305 D37 1.01447 0.00000 -0.00000 0.00000 -0.00000 1.01446 D38 3.13002 0.00000 -0.00000 -0.00000 -0.00000 3.13002 D39 -1.00748 0.00000 -0.00001 -0.00000 -0.00001 -1.00749 D40 1.11562 -0.00000 -0.00000 -0.00000 -0.00001 1.11561 D41 -3.10290 0.00000 -0.00000 -0.00000 -0.00001 -3.10291 D42 -3.12397 -0.00000 -0.00001 -0.00000 -0.00001 -3.12398 D43 -1.00087 -0.00000 -0.00000 -0.00000 -0.00001 -1.00088 D44 1.06379 -0.00000 -0.00000 -0.00000 -0.00001 1.06379 D45 1.05501 0.00000 -0.00000 -0.00000 -0.00001 1.05500 D46 -3.10508 0.00000 -0.00000 -0.00000 -0.00001 -3.10508 D47 -1.04041 0.00000 -0.00000 -0.00000 -0.00001 -1.04042 D48 -0.02231 0.00000 -0.00000 -0.00000 -0.00001 -0.02232 D49 -3.13152 0.00000 0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 0.00000 -0.00000 -0.00000 -0.00000 2.04682 D51 -1.06239 0.00000 0.00000 -0.00000 -0.00000 -1.06239 D52 -2.12405 0.00000 -0.00000 -0.00000 -0.00001 -2.12406 D53 1.04993 0.00000 0.00000 -0.00000 -0.00000 1.04992 D54 1.01263 0.00000 -0.00000 -0.00000 -0.00000 1.01262 D55 3.10676 0.00000 0.00000 -0.00000 -0.00000 3.10676 D56 -1.08254 0.00000 -0.00000 -0.00000 -0.00000 -1.08254 D57 -1.12023 -0.00000 -0.00000 -0.00000 -0.00001 -1.12024 D58 0.97390 -0.00000 -0.00000 -0.00000 -0.00000 0.97390 D59 3.06779 -0.00000 -0.00000 -0.00000 -0.00001 3.06778 D60 3.09432 0.00000 -0.00000 -0.00000 -0.00000 3.09432 D61 -1.09473 0.00000 -0.00000 -0.00000 -0.00000 -1.09473 D62 0.99916 -0.00000 -0.00000 -0.00000 -0.00000 0.99915 D63 2.35133 0.00000 0.00004 0.00001 0.00005 2.35138 D64 -0.81235 0.00000 0.00003 0.00001 0.00004 -0.81231 D65 -1.79288 0.00000 0.00004 0.00001 0.00005 -1.79283 D66 1.32662 0.00000 0.00003 0.00001 0.00004 1.32666 D67 0.28832 0.00000 0.00004 0.00001 0.00005 0.28837 D68 -2.87537 0.00000 0.00003 0.00001 0.00004 -2.87533 D69 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D71 3.10454 0.00000 0.00001 -0.00000 0.00001 3.10455 D72 -0.02284 0.00000 0.00000 -0.00000 0.00000 -0.02284 D73 2.86003 0.00000 0.00004 -0.00000 0.00004 2.86006 D74 -0.28290 0.00000 0.00004 -0.00001 0.00004 -0.28286 D75 -0.29644 0.00000 0.00004 -0.00000 0.00004 -0.29640 D76 2.84382 0.00000 0.00005 -0.00001 0.00004 2.84386 D77 3.12865 0.00000 0.00000 -0.00000 0.00000 3.12865 D78 -0.03164 0.00000 0.00000 -0.00000 0.00000 -0.03164 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11128 0.00000 0.00000 -0.00000 0.00000 3.11128 D81 -3.13208 -0.00000 -0.00000 0.00000 -0.00000 -3.13208 D82 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 D83 0.00820 -0.00000 -0.00000 0.00000 -0.00000 0.00820 D84 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 -0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13920 D87 -3.11613 0.00000 -0.00000 -0.00000 -0.00000 -3.11613 D88 0.01612 -0.00000 -0.00000 0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 -0.00000 0.00000 0.00000 3.13901 D90 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D91 0.00671 -0.00000 -0.00000 0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 -0.00000 0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.034242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944593 6.662038 2 9 0 -2.015809 10.801275 2.890769 3 9 0 2.345749 9.537580 -0.061188 4 8 0 1.107305 8.410623 4.436695 5 7 0 1.135650 11.166834 5.059072 6 7 0 2.180003 10.896480 5.867482 7 7 0 2.709464 12.546092 4.417490 8 7 0 -0.482222 7.355791 6.490056 9 7 0 3.711460 4.228858 12.043207 10 6 0 3.096591 11.747742 5.447586 11 6 0 1.470250 12.146280 4.199440 12 6 0 -0.086474 10.391514 5.136533 13 6 0 -0.045270 9.172128 4.180291 14 6 0 -1.329639 8.305969 4.364291 15 6 0 -1.301539 7.077266 3.445356 16 6 0 -1.462142 7.859046 5.796979 17 6 0 -2.194854 7.254598 8.033995 18 6 0 -0.875714 7.013209 7.768938 19 6 0 2.937658 4.701848 11.323417 20 6 0 0.107758 6.425903 8.697055 21 6 0 -0.142606 6.375361 10.074516 22 6 0 0.779796 5.807995 10.939365 23 6 0 1.975778 5.288812 10.429598 24 6 0 2.242270 5.341777 9.057272 25 6 0 1.310323 5.908223 8.200323 26 6 0 0.058547 9.665421 2.742075 27 6 0 1.172722 9.356787 1.962739 28 6 0 1.261836 9.847921 0.669271 29 6 0 0.281024 10.645959 0.102858 30 6 0 -0.835390 10.960052 0.871437 31 6 0 -0.924255 10.467946 2.162703 32 1 0 4.075237 11.798992 5.903088 33 1 0 0.787089 12.529968 3.453946 34 1 0 0.981002 7.981515 5.302113 35 1 0 -2.195645 8.925359 4.117015 36 1 0 -2.751478 7.049398 8.936280 37 1 0 -1.056465 6.797147 10.478923 38 1 0 0.584953 5.771958 12.005127 39 1 0 3.171361 4.938458 8.670646 40 1 0 1.505955 5.946943 7.135022 41 1 0 1.964464 8.741306 2.369792 42 1 0 0.393648 11.009108 -0.911515 43 1 0 -1.635851 11.580346 0.485819 44 1 0 -0.933747 11.037844 4.901432 45 1 0 -0.172727 10.050779 6.169870 46 1 0 -0.412651 6.478404 3.654113 47 1 0 -2.188546 6.461731 3.609462 48 1 0 -1.281106 7.383869 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662375 4.225984 4.799450 0.000000 5 N 5.454566 3.842767 5.507801 2.825749 0.000000 6 N 5.983037 5.145359 6.084669 3.062241 1.348069 7 N 7.641339 5.263408 5.407586 4.435018 2.188806 8 N 2.555611 5.213264 7.461663 2.802777 4.380556 9 N 9.344183 12.639834 13.287742 9.062440 10.175876 10 C 7.256652 5.793940 5.982906 4.014414 2.081751 11 C 6.585848 3.959074 5.071958 3.760738 1.345452 12 C 4.073047 2.988928 5.801828 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978028 5.883045 2.440265 3.839911 15 C 3.722925 3.832230 5.625984 2.926281 5.026782 16 C 1.734530 4.172447 7.185794 2.959167 4.270186 17 C 1.717148 6.250100 9.558298 5.018089 5.937003 18 C 2.539682 6.280589 8.835222 4.121769 5.351781 19 C 8.189205 11.526031 12.383210 8.033190 9.180702 20 C 3.984725 7.574059 9.560228 4.805089 6.063654 21 C 4.697107 8.643137 10.905230 6.122875 7.053143 22 C 6.072069 9.875634 11.720673 7.011823 7.963769 23 C 6.755770 10.156473 11.324553 6.812844 8.006216 24 C 6.293483 9.271629 10.038017 5.661775 7.151328 25 C 4.977497 7.949621 9.082781 4.524171 6.127883 26 C 5.240025 2.369647 3.620210 2.355026 2.963591 27 C 6.417394 3.621397 2.346265 2.649521 3.586771 28 C 7.575370 4.072701 1.343409 4.035243 4.585391 29 C 7.800303 3.615524 2.349150 4.945868 5.056259 30 C 6.866681 2.344419 3.607334 4.794237 4.632931 31 C 5.546920 1.353765 4.062536 3.678430 3.622238 32 H 8.060456 6.868067 6.608911 4.737085 3.123005 33 H 6.736589 3.340925 4.872368 4.247039 2.134493 34 H 4.172157 4.769329 5.748815 0.974185 3.198319 35 H 2.833385 2.248350 6.201327 3.358069 4.124221 36 H 2.453231 7.153041 10.636128 6.081892 6.862637 37 H 4.418211 8.633276 11.409600 6.617683 7.298925 38 H 6.771839 10.729842 12.762299 8.032221 8.812243 39 H 7.120622 9.730690 9.903458 5.851717 7.481995 40 H 4.918027 7.347179 8.085998 3.675543 5.629739 41 H 6.583256 4.511924 2.586328 2.261892 3.715151 42 H 8.832774 4.506222 2.588272 5.988721 6.018584 43 H 7.288761 2.556385 4.508353 5.760335 5.363474 44 H 4.097111 2.295558 6.134613 3.359191 2.079397 45 H 3.530520 3.835714 6.740340 2.707857 2.047267 46 H 4.207403 4.673331 5.547143 2.579956 5.133471 47 H 3.480959 4.402045 6.595024 3.917286 5.940508 48 H 4.618737 3.530169 4.882219 3.304302 5.218935 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473424 6.435962 0.000000 9 N 9.216406 11.328369 7.629034 0.000000 10 C 1.319505 1.359532 5.760545 10.020674 0.000000 11 C 2.201843 1.320244 5.657549 11.368082 2.088464 12 C 2.434379 3.602291 3.347276 10.005238 3.473905 13 C 3.282049 4.362161 2.970694 10.018702 4.255715 14 C 4.613883 5.856264 2.477868 10.049938 5.710590 15 C 5.707383 6.851368 3.165289 10.352132 6.720552 16 C 4.743016 6.424460 1.301486 8.885932 6.002173 17 C 6.090686 8.070399 2.308050 7.753285 7.407918 18 C 5.294595 7.395843 1.381209 6.860332 6.601794 19 C 8.289435 10.453519 6.488480 1.157837 9.175798 20 C 5.682143 7.908240 2.466498 5.386131 6.914777 21 C 6.598043 8.843877 3.731613 4.830843 7.795086 22 C 7.319649 9.573945 4.876957 3.508105 8.414735 23 C 7.231912 9.452610 5.082731 2.596118 8.233738 24 C 6.405729 8.581841 4.250848 3.508976 7.402438 25 C 5.575051 7.767156 2.869439 4.832544 6.698380 26 C 3.972940 4.258244 4.435559 11.375898 4.570073 27 C 4.316513 4.308021 5.219140 11.591233 4.643500 28 C 5.381812 4.839927 6.567648 12.920563 5.459665 29 C 6.074518 5.303194 7.225237 13.982812 6.140640 30 C 5.835846 5.258897 6.684632 13.812721 6.084576 31 C 4.852365 4.754647 5.348540 12.571413 5.347479 32 H 2.099454 2.151859 6.391949 9.753990 1.080675 33 H 3.230116 2.150396 6.131984 12.297796 3.149647 34 H 3.202228 4.960393 1.985891 8.184142 4.322192 35 H 5.108399 6.104103 3.321248 10.944201 6.143616 36 H 6.966855 8.969671 3.350733 7.705713 8.273170 37 H 6.967399 9.163709 4.068525 5.637039 8.189666 38 H 8.153258 10.391086 5.836386 3.486783 9.220611 39 H 6.658720 8.728045 4.893581 3.488468 7.533927 40 H 5.153535 7.237554 2.520651 5.648571 6.247146 41 H 4.114008 4.384573 4.988236 10.816152 4.448953 42 H 7.011315 6.010292 8.300429 14.993482 6.949075 43 H 6.632549 5.939062 7.431594 14.704126 6.858801 44 H 3.263231 3.972656 4.035482 10.906200 4.128663 45 H 2.518330 4.195765 2.731532 9.136616 3.753641 46 H 5.580345 6.866380 2.969380 9.614866 6.580064 47 H 6.621923 7.852570 3.465358 10.532039 7.697615 48 H 6.029992 6.830439 4.170222 11.310434 6.892944 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755476 2.547805 1.560030 0.000000 15 C 5.826350 3.914166 2.550841 1.534582 0.000000 16 C 5.434283 2.956694 2.519006 1.506616 2.483366 17 C 7.215633 4.762435 4.811306 3.914167 4.678148 18 C 6.677820 4.354928 4.269539 3.669999 4.344974 19 C 10.407877 8.932816 8.938989 8.923505 9.256201 20 C 7.403218 5.333021 5.288320 4.936962 5.476380 21 C 8.391742 6.365242 6.524820 6.143530 6.766207 22 C 9.277778 7.445262 7.594946 7.343104 7.880557 23 C 9.278755 7.635901 7.630113 7.537702 7.919534 24 C 8.396178 6.804050 6.609794 6.600685 6.860329 25 C 7.412557 5.606937 5.352697 5.237721 5.549613 26 C 3.204915 2.506326 1.524001 2.531157 3.007155 27 C 3.587844 3.567801 2.536758 3.624015 3.676457 28 C 4.217580 4.697858 3.806900 4.769334 4.685517 29 C 4.521858 5.053482 4.347885 5.121485 5.139296 30 C 4.218852 4.367511 3.843107 4.414575 4.681706 31 C 3.563532 3.090531 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181412 6.616782 7.566034 33 H 1.081521 2.857832 3.534896 4.811594 5.839041 34 H 4.335957 2.641026 1.931134 2.514725 3.078183 35 H 4.880565 2.763625 2.165412 1.093049 2.160093 36 H 8.138726 5.719271 5.869326 4.950119 5.679204 37 H 8.627249 6.511642 6.807042 6.303958 7.043408 38 H 10.116546 8.304740 8.554905 8.274615 8.861849 39 H 8.650905 7.269062 6.959451 7.081230 7.203123 40 H 6.859351 5.126792 4.640965 4.613301 4.772137 41 H 3.896884 3.818951 2.739077 3.875392 3.820031 42 H 5.345474 6.098428 5.430804 6.173396 6.108630 43 H 4.874333 5.044108 4.688132 5.085062 5.398921 44 H 2.738727 1.091277 2.188682 2.812186 4.235753 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997292 4.197188 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787807 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024650 2.501996 3.721348 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155519 3.758544 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759898 10.323070 6.779283 27 C 4.887447 7.253959 6.587898 10.602158 7.421269 28 C 6.137514 8.538922 7.937884 11.949949 8.802694 29 C 6.574841 8.974087 8.561758 12.972706 9.575966 30 C 5.854060 8.178066 7.946994 12.753230 9.093312 31 C 4.505956 6.812642 6.585395 11.492647 7.752478 32 H 6.796838 8.031583 7.134216 9.002417 7.239974 33 H 5.689144 7.595944 7.198521 11.306325 8.075351 34 H 2.495765 4.251782 3.235775 7.130275 3.835116 35 H 2.120691 4.258424 4.328403 9.804135 5.703482 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735482 2.724586 4.588733 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185236 5.879293 4.636430 2.673536 3.405709 40 H 3.775725 4.026674 2.685353 4.598118 2.150419 41 H 4.926015 7.182856 6.340640 9.870751 6.988755 42 H 7.640075 10.040858 9.639956 13.998110 10.649512 43 H 6.487424 8.717771 8.630201 13.626600 9.850525 44 H 3.344542 5.071123 4.942029 9.817052 6.063125 45 H 2.570084 3.922064 3.504003 8.052614 4.427760 46 H 2.756715 4.791877 4.175192 8.555638 5.069994 47 H 2.695438 4.495016 4.396464 9.427633 5.581926 48 H 3.437630 5.711872 5.399784 10.230795 6.521905 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039257 9.088206 9.051436 7.958911 6.743586 27 C 8.741849 9.660648 9.427673 8.221718 7.128743 28 C 10.123723 11.046638 10.796258 9.572103 8.499431 29 C 10.855940 11.877902 11.756393 10.590674 9.437931 30 C 10.305144 11.424346 11.464033 10.394465 9.156289 31 C 8.941868 10.082099 10.177188 9.156395 7.889060 32 H 8.037835 8.492118 8.202406 7.416487 6.900956 33 H 9.087105 10.060640 10.124577 9.229568 8.163907 34 H 5.159269 6.045104 5.876336 4.760276 3.578633 35 H 6.797740 8.069427 8.394876 7.546078 6.169953 36 H 2.925084 4.245389 5.260856 5.279027 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330679 9.134841 8.768142 7.507088 6.515317 42 H 11.935328 12.947743 12.800225 11.615195 10.482601 43 H 11.012028 12.183267 12.308777 11.288462 10.018307 44 H 7.008955 8.169711 8.489836 7.733257 6.498580 45 H 5.362449 6.454191 6.740747 6.028598 4.845920 46 H 6.426905 7.412575 7.281958 6.126553 4.895076 47 H 6.781611 7.935105 8.076607 7.110911 5.798660 48 H 7.826555 8.927477 8.917203 7.806493 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538767 5.469489 6.254179 7.026252 7.080649 33 H 3.040258 3.527250 3.895276 3.877548 3.430222 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021559 4.969129 5.020738 4.064978 36 H 7.287523 8.327885 9.606346 10.008030 9.165495 37 H 8.326408 9.167684 10.531430 11.147420 10.472938 38 H 10.061824 10.679234 12.065376 12.865158 12.364981 39 H 8.196447 8.277209 9.579724 10.692830 10.636790 40 H 5.934649 6.204079 7.555340 8.545908 8.357371 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987365 4.914030 4.965436 4.031945 45 H 3.457133 4.471221 5.688209 6.113000 5.416576 46 H 3.348271 3.695841 4.802795 5.519159 5.292179 47 H 4.008168 4.731931 5.658281 5.991896 5.437159 48 H 2.668166 3.178428 3.940017 4.283146 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974549 4.164678 0.000000 34 H 4.434889 4.950616 4.913426 0.000000 35 H 2.795593 7.125432 4.725417 3.519430 0.000000 36 H 7.804266 8.852285 8.521391 5.292204 5.201298 37 H 9.091301 8.502417 9.252796 5.688001 6.804475 38 H 11.009238 9.259704 10.901113 7.068903 8.938567 39 H 9.471146 7.452738 9.514712 5.040325 8.089232 40 H 7.146282 6.508868 7.576498 2.788299 5.628603 41 H 3.371774 5.127279 4.112853 3.184806 4.515880 42 H 3.388295 7.785681 4.639510 6.936893 6.027650 43 H 2.134419 7.874715 3.947429 6.557148 4.532980 44 H 2.797411 5.164551 2.698690 3.628768 2.582690 45 H 4.098318 4.601372 3.800510 2.523082 3.094023 46 H 4.289812 7.314895 6.172591 2.630117 3.062831 47 H 4.443118 8.542954 6.760332 3.901390 2.515378 48 H 3.113494 7.776582 5.645933 3.730018 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305742 0.000000 38 H 4.709719 2.464664 0.000000 39 H 6.293381 4.959748 4.301510 0.000000 40 H 4.752439 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869260 10.176432 7.457815 5.543114 42 H 11.070239 12.230516 13.939296 11.678454 9.571285 43 H 9.653207 11.093998 13.090600 11.585134 9.263804 44 H 5.957504 7.007637 8.972095 8.262045 6.071107 45 H 4.828174 5.471293 7.275480 6.600956 4.537726 46 H 5.804949 6.862516 8.440007 6.354697 4.010016 47 H 5.388621 6.970194 8.868781 7.527585 5.132632 48 H 6.710728 8.106140 9.919342 8.072239 5.681527 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481396 5.962646 4.503875 0.000000 45 H 4.552241 7.168347 6.065373 1.778310 0.000000 46 H 3.524327 6.482466 6.128957 4.755611 4.375895 47 H 4.897013 6.912713 6.021863 4.917775 4.847729 48 H 3.518112 5.185994 4.624879 4.443370 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117670922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000019 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000019 -0.000021 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2588 2470. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000003018 -0.000001330 2 9 -0.000000954 -0.000001368 -0.000000326 3 9 0.000001267 0.000003225 0.000001020 4 8 0.000000561 0.000001088 0.000000283 5 7 -0.000001963 0.000000853 0.000001253 6 7 -0.000002477 0.000001665 0.000001146 7 7 -0.000002903 0.000002570 0.000001901 8 7 0.000000622 -0.000001204 -0.000000418 9 7 0.000001259 0.000001199 0.000000153 10 6 -0.000002859 0.000002169 0.000002024 11 6 -0.000003077 0.000001077 0.000001521 12 6 -0.000001315 -0.000000174 0.000000308 13 6 -0.000000144 0.000000008 0.000000061 14 6 0.000000595 -0.000001114 -0.000000793 15 6 0.000002126 -0.000000888 -0.000001021 16 6 0.000000597 -0.000001674 -0.000000742 17 6 0.000000142 -0.000003082 -0.000001339 18 6 0.000000567 -0.000001550 -0.000001134 19 6 0.000001171 0.000000642 0.000000056 20 6 0.000000545 -0.000001113 -0.000000609 21 6 0.000000153 -0.000001515 -0.000000881 22 6 0.000000113 -0.000001087 -0.000000499 23 6 0.000000922 0.000000119 -0.000000275 24 6 0.000001468 0.000000755 -0.000000293 25 6 0.000001114 0.000000024 -0.000000330 26 6 0.000000077 0.000000584 0.000000188 27 6 0.000000601 0.000001689 0.000000557 28 6 0.000000666 0.000002114 0.000000733 29 6 0.000000196 0.000001391 0.000000554 30 6 -0.000000411 0.000000201 0.000000232 31 6 -0.000000472 -0.000000236 0.000000062 32 1 -0.000003008 0.000003188 0.000002323 33 1 -0.000002773 0.000001019 0.000001227 34 1 0.000000415 0.000000555 0.000000094 35 1 0.000000115 -0.000001978 -0.000000936 36 1 -0.000000073 -0.000003685 -0.000001621 37 1 -0.000000391 -0.000002604 -0.000000993 38 1 -0.000000109 -0.000001573 -0.000000618 39 1 0.000001948 0.000001646 0.000000153 40 1 0.000001651 0.000000601 -0.000000193 41 1 0.000001001 0.000002272 0.000000676 42 1 0.000000272 0.000001769 0.000000669 43 1 -0.000000770 -0.000000396 0.000000058 44 1 -0.000002033 -0.000001019 0.000000186 45 1 -0.000001657 -0.000000637 0.000000187 46 1 0.000002540 -0.000000188 -0.000000809 47 1 0.000002539 -0.000001725 -0.000001536 48 1 0.000002208 -0.000000598 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000067 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -3.87D-11 DEPred=-4.03D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.75403485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495690D-03 Quartic linear search produced a step of -0.20007. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 -0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 0.00000 0.00000 -0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 -0.00000 -0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 -0.00000 0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 -0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 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D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000018 0.000004 NO Predicted change in Energy=-1.605135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.944621 6.662048 2 9 0 -2.015808 10.801274 2.890766 3 9 0 2.345746 9.537570 -0.061192 4 8 0 1.107314 8.410640 4.436703 5 7 0 1.135642 11.166853 5.059067 6 7 0 2.180000 10.896505 5.867473 7 7 0 2.709448 12.546114 4.417474 8 7 0 -0.482216 7.355790 6.490060 9 7 0 3.711443 4.228815 12.043205 10 6 0 3.096582 11.747769 5.447570 11 6 0 1.470235 12.146298 4.199430 12 6 0 -0.086477 10.391526 5.136532 13 6 0 -0.045265 9.172138 4.180293 14 6 0 -1.329629 8.305971 4.364295 15 6 0 -1.301516 7.077263 3.445367 16 6 0 -1.462133 7.859056 5.796985 17 6 0 -2.194846 7.254619 8.034003 18 6 0 -0.875709 7.013215 7.768943 19 6 0 2.937644 4.701813 11.323416 20 6 0 0.107758 6.425898 8.697058 21 6 0 -0.142606 6.375356 10.074519 22 6 0 0.779791 5.807979 10.939367 23 6 0 1.975768 5.288787 10.429598 24 6 0 2.242261 5.341753 9.057273 25 6 0 1.310318 5.908209 8.200325 26 6 0 0.058550 9.665425 2.742076 27 6 0 1.172725 9.356788 1.962739 28 6 0 1.261835 9.847914 0.669267 29 6 0 0.281019 10.645946 0.102852 30 6 0 -0.835394 10.960041 0.871431 31 6 0 -0.924255 10.467943 2.162700 32 1 0 4.075231 11.799024 5.903068 33 1 0 0.787069 12.529982 3.453938 34 1 0 0.981007 7.981527 5.302118 35 1 0 -2.195638 8.925354 4.117012 36 1 0 -2.751471 7.049426 8.936290 37 1 0 -1.056461 6.797148 10.478928 38 1 0 0.584948 5.771941 12.005129 39 1 0 3.171348 4.938427 8.670645 40 1 0 1.505950 5.946929 7.135024 41 1 0 1.964468 8.741312 2.369795 42 1 0 0.393640 11.009088 -0.911524 43 1 0 -1.635857 11.580330 0.485810 44 1 0 -0.933755 11.037849 4.901431 45 1 0 -0.172725 10.050792 6.169870 46 1 0 -0.412626 6.478408 3.654133 47 1 0 -2.188520 6.461723 3.609473 48 1 0 -1.281081 7.383859 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824979 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662372 4.225984 4.799452 0.000000 5 N 5.454550 3.842761 5.507810 2.825748 0.000000 6 N 5.983024 5.145353 6.084672 3.062235 1.348069 7 N 7.641322 5.263397 5.407593 4.435014 2.188806 8 N 2.555611 5.213270 7.461664 2.802783 4.380572 9 N 9.344183 12.639848 13.287754 9.062451 10.175917 10 C 7.256638 5.793931 5.982909 4.014408 2.081751 11 C 6.585829 3.959064 5.071970 3.760738 1.345452 12 C 4.073030 2.988925 5.801834 2.416362 1.449382 13 C 4.022404 2.863565 4.882691 1.405013 2.479047 14 C 2.842272 2.978031 5.883039 2.440264 3.839911 15 C 3.722936 3.832239 5.625974 2.926278 5.026780 16 C 1.734530 4.172447 7.185791 2.959168 4.270185 17 C 1.717148 6.250096 9.558296 5.018089 5.937000 18 C 2.539682 6.280592 8.835223 4.121772 5.351792 19 C 8.189205 11.526044 12.383221 8.033202 9.180742 20 C 3.984725 7.574066 9.560232 4.805096 6.063677 21 C 4.697106 8.643144 10.905234 6.122880 7.053164 22 C 6.072068 9.875643 11.720680 7.011830 7.963798 23 C 6.755770 10.156485 11.324562 6.812854 8.006252 24 C 6.293484 9.271641 10.038026 5.661788 7.151366 25 C 4.977498 7.949630 9.082788 4.524183 6.127916 26 C 5.240019 2.369646 3.620210 2.355027 2.963590 27 C 6.417388 3.621397 2.346265 2.649522 3.586775 28 C 7.575363 4.072701 1.343409 4.035245 4.585397 29 C 7.800295 3.615524 2.349150 4.945869 5.056263 30 C 6.866673 2.344419 3.607334 4.794238 4.632931 31 C 5.546911 1.353764 4.062536 3.678431 3.622236 32 H 8.060444 6.868058 6.608910 4.737077 3.123005 33 H 6.736569 3.340915 4.872386 4.247041 2.134494 34 H 4.172152 4.769328 5.748815 0.974185 3.198326 35 H 2.833384 2.248354 6.201320 3.358069 4.124223 36 H 2.453231 7.153036 10.636125 6.081892 6.862631 37 H 4.418210 8.633282 11.409603 6.617686 7.298940 38 H 6.771838 10.729852 12.762306 8.032228 8.812271 39 H 7.120623 9.730702 9.903469 5.851732 7.482037 40 H 4.918028 7.347188 8.086005 3.675558 5.629772 41 H 6.583252 4.511924 2.586328 2.261894 3.715157 42 H 8.832765 4.506222 2.588272 5.988722 6.018589 43 H 7.288752 2.556385 4.508353 5.760336 5.363474 44 H 4.097087 2.295557 6.134622 3.359190 2.079397 45 H 3.530503 3.835714 6.740343 2.707853 2.047267 46 H 4.207413 4.673339 5.547137 2.579953 5.133468 47 H 3.480976 4.402053 6.595012 3.917283 5.940507 48 H 4.618747 3.530181 4.882204 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473441 6.435977 0.000000 9 N 9.216457 11.328426 7.629034 0.000000 10 C 1.319505 1.359532 5.760562 10.020734 0.000000 11 C 2.201843 1.320244 5.657563 11.368128 2.088464 12 C 2.434378 3.602291 3.347288 10.005265 3.473904 13 C 3.282045 4.362158 2.970701 10.018716 4.255711 14 C 4.613882 5.856261 2.477867 10.049938 5.710588 15 C 5.707378 6.851362 3.165278 10.352112 6.720545 16 C 4.743016 6.424458 1.301486 8.885932 6.002172 17 C 6.090687 8.070397 2.308050 7.753285 7.407918 18 C 5.294610 7.395856 1.381209 6.860332 6.601809 19 C 8.289484 10.453572 6.488480 1.157837 9.175855 20 C 5.682171 7.908267 2.466498 5.386131 6.914807 21 C 6.598070 8.843904 3.731613 4.830844 7.795116 22 C 7.319685 9.573982 4.876957 3.508105 8.414776 23 C 7.231957 9.452657 5.082731 2.596119 8.233789 24 C 6.405777 8.581889 4.250847 3.508976 7.402490 25 C 5.575092 7.767195 2.869439 4.832544 6.698423 26 C 3.972935 4.258238 4.435564 11.375911 4.570066 27 C 4.316512 4.308021 5.219143 11.591246 4.643497 28 C 5.381813 4.839930 6.567650 12.920577 5.459664 29 C 6.074518 5.303194 7.225240 13.982826 6.140638 30 C 5.835843 5.258893 6.684635 13.812735 6.084571 31 C 4.852360 4.754639 5.348545 12.571427 5.347472 32 H 2.099454 2.151859 6.391965 9.754060 1.080675 33 H 3.230116 2.150396 6.131997 12.297838 3.149647 34 H 3.202235 4.960400 1.985894 8.184154 4.322198 35 H 5.108401 6.104102 3.321250 10.944204 6.143616 36 H 6.966854 8.969667 3.350733 7.705713 8.273169 37 H 6.967419 9.163728 4.068526 5.637039 8.189687 38 H 8.153292 10.391123 5.836386 3.486783 9.220651 39 H 6.658772 8.728099 4.893580 3.488468 7.533986 40 H 5.153575 7.237592 2.520650 5.648570 6.247188 41 H 4.114009 4.384576 4.988238 10.816164 4.448952 42 H 7.011316 6.010294 8.300431 14.993496 6.949074 43 H 6.632546 5.939056 7.431597 14.704141 6.858796 44 H 3.263232 3.972657 4.035491 10.906225 4.128665 45 H 2.518331 4.195766 2.731546 9.136642 3.753641 46 H 5.580338 6.866375 2.969364 9.614839 6.580056 47 H 6.621920 7.852565 3.465344 10.532011 7.697610 48 H 6.029985 6.830432 4.170212 11.310414 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956693 2.519006 1.506616 2.483366 17 C 7.215628 4.762430 4.811305 3.914166 4.678148 18 C 6.677830 4.354935 4.269543 3.669999 4.344966 19 C 10.407921 8.932842 8.939001 8.923505 9.256182 20 C 7.403241 5.333036 5.288328 4.936962 5.476367 21 C 8.391764 6.365256 6.524827 6.143530 6.766196 22 C 9.277809 7.445281 7.594955 7.343104 7.880543 23 C 9.278793 7.635925 7.630124 7.537702 7.919516 24 C 8.396219 6.804075 6.609807 6.600684 6.860309 25 C 7.412590 5.606960 5.352709 5.237720 5.549594 26 C 3.204913 2.506327 1.524001 2.531156 3.007155 27 C 3.587850 3.567805 2.536758 3.624012 3.676451 28 C 4.217588 4.697862 3.806900 4.769330 4.685510 29 C 4.521863 5.053486 4.347885 5.121482 5.139293 30 C 4.218852 4.367513 3.843107 4.414573 4.681707 31 C 3.563527 3.090531 2.553902 3.112149 3.644760 32 H 3.131930 4.459646 5.181406 6.616778 7.566025 33 H 1.081521 2.857831 3.534896 4.811593 5.839041 34 H 4.335964 2.641029 1.931134 2.514720 3.078170 35 H 4.880563 2.763628 2.165412 1.093049 2.160093 36 H 8.138719 5.719264 5.869323 4.950118 5.679206 37 H 8.627264 6.511652 6.807047 6.303959 7.043401 38 H 10.116575 8.304758 8.554914 8.274615 8.861836 39 H 8.650950 7.269089 6.959466 7.081228 7.203101 40 H 6.859385 5.126815 4.640978 4.613299 4.772116 41 H 3.896892 3.818955 2.739077 3.875388 3.820022 42 H 5.345480 6.098432 5.430804 6.173392 6.108626 43 H 4.874331 5.044110 4.688132 5.085061 5.398924 44 H 2.738728 1.091277 2.188683 2.812186 4.235754 45 H 3.312567 1.091479 2.178691 2.764585 4.187955 46 H 5.997291 4.197186 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609047 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721348 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455298 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236527 5.759901 10.323082 6.779290 27 C 4.887445 7.253957 6.587900 10.602170 7.421275 28 C 6.137512 8.538920 7.937885 11.949961 8.802699 29 C 6.574838 8.974083 8.561759 12.972719 9.575971 30 C 5.854058 8.178062 7.946996 12.753243 9.093318 31 C 4.505955 6.812639 6.585398 11.492660 7.752484 32 H 6.796838 8.031586 7.134232 9.002482 7.240007 33 H 5.689142 7.595937 7.198529 11.306364 8.075370 34 H 2.495762 4.251780 3.235777 7.130286 3.835122 35 H 2.120691 4.258424 4.328405 9.804139 5.703484 36 H 3.489000 1.079841 2.209635 6.601188 2.936189 37 H 4.817966 2.735481 2.724586 4.588733 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185236 5.879294 4.636430 2.673536 3.405709 40 H 3.775725 4.026675 2.685353 4.598118 2.150419 41 H 4.926013 7.182855 6.340641 9.870763 6.988761 42 H 7.640072 10.040854 9.639957 13.998122 10.649517 43 H 6.487422 8.717767 8.630202 13.626614 9.850531 44 H 3.344537 5.071113 4.942032 9.817075 6.063137 45 H 2.570083 3.922059 3.504011 8.052640 4.427776 46 H 2.756714 4.791876 4.175180 8.555612 5.069976 47 H 2.695438 4.495018 4.396454 9.427606 5.581908 48 H 3.437629 5.711873 5.399777 10.230776 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386993 0.000000 26 C 8.039263 9.088215 9.051447 7.958922 6.743596 27 C 8.741854 9.660656 9.427683 8.221728 7.128752 28 C 10.123728 11.046646 10.796268 9.572113 8.499439 29 C 10.855946 11.877911 11.756404 10.590684 9.437939 30 C 10.305151 11.424355 11.464044 10.394476 9.156297 31 C 8.941875 10.082108 10.177200 9.156406 7.889069 32 H 8.037869 8.492164 8.202463 7.416545 6.901003 33 H 9.087123 10.060666 10.124611 9.229603 8.163936 34 H 5.159273 6.045111 5.876347 4.760289 3.578645 35 H 6.797744 8.069431 8.394879 7.546080 6.169955 36 H 2.925083 4.245387 5.260856 5.279028 4.282774 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409048 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330684 9.134849 8.768152 7.507099 6.515326 42 H 11.935333 12.947751 12.800236 11.615205 10.482608 43 H 11.012034 12.183277 12.308788 11.288472 10.018316 44 H 7.008966 8.169727 8.489857 7.733279 6.498598 45 H 5.362464 6.454211 6.740771 6.028623 4.845943 46 H 6.426888 7.412554 7.281934 6.126526 4.895051 47 H 6.781596 7.935086 8.076582 7.110884 5.798635 48 H 7.826545 8.927464 8.917186 7.806473 6.524526 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538759 5.469483 6.254174 7.026247 7.080643 33 H 3.040259 3.527260 3.895290 3.877558 3.430225 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064974 36 H 7.287520 8.327883 9.606342 10.008026 9.165490 37 H 8.326412 9.167687 10.531434 11.147424 10.472943 38 H 10.061832 10.679242 12.065384 12.865167 12.364990 39 H 8.196460 8.277222 9.579736 10.692842 10.636802 40 H 5.934659 6.204088 7.555348 8.545916 8.357379 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744273 3.987371 4.914038 4.965443 4.031951 45 H 3.457134 4.471222 5.688212 6.113003 5.416579 46 H 3.348273 3.695839 4.802792 5.519160 5.292183 47 H 4.008168 4.731924 5.658273 5.991890 5.437159 48 H 2.668166 3.178419 3.940007 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384120 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950621 4.913433 0.000000 35 H 2.795592 7.125432 4.725415 3.519426 0.000000 36 H 7.804261 8.852286 8.521381 5.292202 5.201297 37 H 9.091306 8.502442 9.252808 5.688004 6.804480 38 H 11.009247 9.259749 10.901139 7.068910 8.938571 39 H 9.471159 7.452803 9.514753 5.040339 8.089233 40 H 7.146291 6.508912 7.576528 2.788315 5.628603 41 H 3.371775 5.127275 4.112865 3.184806 4.515875 42 H 3.388295 7.785678 4.639522 6.936893 6.027644 43 H 2.134419 7.874708 3.947428 6.557148 4.532977 44 H 2.797414 5.164552 2.698690 3.628769 2.582692 45 H 4.098319 4.601373 3.800510 2.523083 3.094029 46 H 4.289817 7.314884 6.172592 2.630102 3.062831 47 H 4.443121 8.542947 6.760332 3.901378 2.515378 48 H 3.113500 7.776570 5.645934 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301511 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869263 10.176439 7.457828 5.543124 42 H 11.070234 12.230520 13.939305 11.678465 9.571292 43 H 9.653201 11.094004 13.090610 11.585146 9.263812 44 H 5.957491 7.007644 8.972111 8.262069 6.071126 45 H 4.828168 5.471303 7.275499 6.600983 4.537749 46 H 5.804949 6.862503 8.439987 6.354668 4.009988 47 H 5.388625 6.970184 8.868763 7.527554 5.132605 48 H 6.710730 8.106133 9.919330 8.072216 5.681506 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962655 4.503880 0.000000 45 H 4.552242 7.168351 6.065375 1.778310 0.000000 46 H 3.524320 6.482465 6.128962 4.755611 4.375890 47 H 4.897003 6.912706 6.021864 4.917776 4.847729 48 H 3.518098 5.185988 4.624884 4.443374 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722587 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9111647401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000033 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1360 256. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000154 -0.000003269 -0.000001459 2 9 -0.000001039 -0.000001375 -0.000000257 3 9 0.000001213 0.000003302 0.000001087 4 8 0.000000461 0.000000883 0.000000332 5 7 -0.000002415 0.000000808 0.000001062 6 7 -0.000002123 0.000001528 0.000001510 7 7 -0.000003290 0.000002333 0.000002207 8 7 0.000000646 -0.000000822 -0.000000843 9 7 0.000001253 0.000001216 0.000000161 10 6 -0.000002737 0.000002468 0.000001721 11 6 -0.000002459 0.000001453 0.000001226 12 6 -0.000001503 -0.000000388 0.000000322 13 6 -0.000000148 0.000000101 0.000000064 14 6 0.000000613 -0.000001082 -0.000000646 15 6 0.000002100 -0.000000917 -0.000000975 16 6 0.000000378 -0.000001782 -0.000000994 17 6 -0.000000025 -0.000002923 -0.000001280 18 6 0.000000386 -0.000001707 -0.000000821 19 6 0.000000913 0.000000816 -0.000000213 20 6 0.000000593 -0.000001099 -0.000000600 21 6 0.000000101 -0.000001691 -0.000000644 22 6 0.000000447 -0.000001168 -0.000000623 23 6 0.000000998 0.000000081 -0.000000164 24 6 0.000001395 0.000000703 0.000000082 25 6 0.000001356 0.000000052 -0.000000361 26 6 0.000000042 0.000000461 0.000000223 27 6 0.000000624 0.000001639 0.000000524 28 6 0.000000724 0.000002083 0.000000672 29 6 0.000000180 0.000001422 0.000000571 30 6 -0.000000332 0.000000205 0.000000181 31 6 -0.000000453 -0.000000211 0.000000011 32 1 -0.000003120 0.000003186 0.000002346 33 1 -0.000002771 0.000000940 0.000001287 34 1 0.000000649 0.000000584 0.000000047 35 1 0.000000129 -0.000001935 -0.000000891 36 1 -0.000000010 -0.000003682 -0.000001575 37 1 -0.000000441 -0.000002575 -0.000001023 38 1 -0.000000118 -0.000001557 -0.000000678 39 1 0.000001905 0.000001673 0.000000127 40 1 0.000001609 0.000000617 -0.000000293 41 1 0.000001013 0.000002267 0.000000710 42 1 0.000000288 0.000001782 0.000000712 43 1 -0.000000765 -0.000000383 0.000000083 44 1 -0.000001978 -0.000000941 0.000000150 45 1 -0.000001660 -0.000000626 0.000000252 46 1 0.000002478 -0.000000166 -0.000000858 47 1 0.000002540 -0.000001711 -0.000001535 48 1 0.000002199 -0.000000593 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003682 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000055 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -4.37D-11 DEPred=-1.61D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.79969476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90322 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.674027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944589 6.662036 2 9 0 -2.015805 10.801284 2.890776 3 9 0 2.345739 9.537573 -0.061194 4 8 0 1.107305 8.410623 4.436693 5 7 0 1.135654 11.166832 5.059073 6 7 0 2.180008 10.896474 5.867479 7 7 0 2.709471 12.546084 4.417486 8 7 0 -0.482222 7.355791 6.490056 9 7 0 3.711462 4.228872 12.043212 10 6 0 3.096598 11.747734 5.447582 11 6 0 1.470256 12.146277 4.199440 12 6 0 -0.086472 10.391514 5.136534 13 6 0 -0.045270 9.172129 4.180291 14 6 0 -1.329639 8.305970 4.364291 15 6 0 -1.301537 7.077267 3.445356 16 6 0 -1.462142 7.859047 5.796979 17 6 0 -2.194857 7.254592 8.033991 18 6 0 -0.875716 7.013206 7.768937 19 6 0 2.937659 4.701858 11.323421 20 6 0 0.107756 6.425902 8.697055 21 6 0 -0.142614 6.375349 10.074514 22 6 0 0.779788 5.807986 10.939364 23 6 0 1.975777 5.288817 10.429601 24 6 0 2.242276 5.341793 9.057277 25 6 0 1.310328 5.908235 8.200326 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172718 9.356784 1.962736 28 6 0 1.261830 9.847918 0.669268 29 6 0 0.281019 10.645961 0.102858 30 6 0 -0.835391 10.960057 0.871440 31 6 0 -0.924254 10.467951 2.162707 32 1 0 4.075246 11.798980 5.903082 33 1 0 0.787093 12.529968 3.453947 34 1 0 0.981002 7.981512 5.302110 35 1 0 -2.195645 8.925360 4.117014 36 1 0 -2.751483 7.049389 8.936275 37 1 0 -1.056479 6.797125 10.478920 38 1 0 0.584940 5.771940 12.005125 39 1 0 3.171372 4.938485 8.670652 40 1 0 1.505965 5.946963 7.135026 41 1 0 1.964458 8.741300 2.369787 42 1 0 0.393642 11.009109 -0.911515 43 1 0 -1.635851 11.580355 0.485825 44 1 0 -0.933743 11.037846 4.901434 45 1 0 -0.172724 10.050778 6.169872 46 1 0 -0.412650 6.478405 3.654116 47 1 0 -2.188544 6.461732 3.609461 48 1 0 -1.281102 7.383869 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225984 4.799450 0.000000 5 N 5.454571 3.842764 5.507806 2.825747 0.000000 6 N 5.983041 5.145355 6.084674 3.062237 1.348069 7 N 7.641343 5.263403 5.407589 4.435013 2.188806 8 N 2.555611 5.213263 7.461663 2.802779 4.380555 9 N 9.344183 12.639830 13.287745 9.062440 10.175868 10 C 7.256657 5.793935 5.982910 4.014410 2.081751 11 C 6.585851 3.959069 5.071963 3.760735 1.345452 12 C 4.073050 2.988924 5.801831 2.416363 1.449382 13 C 4.022412 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978030 5.883041 2.440265 3.839912 15 C 3.722923 3.832237 5.625977 2.926279 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270187 17 C 1.717148 6.250100 9.558297 5.018092 5.937008 18 C 2.539683 6.280589 8.835223 4.121772 5.351783 19 C 8.189206 11.526028 12.383213 8.033191 9.180695 20 C 3.984725 7.574058 9.560230 4.805091 6.063654 21 C 4.697107 8.643138 10.905235 6.122881 7.053150 22 C 6.072069 9.875634 11.720679 7.011827 7.963774 23 C 6.755771 10.156471 11.324556 6.812845 8.006212 24 C 6.293485 9.271625 10.038017 5.661773 7.151316 25 C 4.977498 7.949617 9.082780 4.524168 6.127873 26 C 5.240025 2.369646 3.620210 2.355026 2.963591 27 C 6.417392 3.621397 2.346265 2.649521 3.586774 28 C 7.575367 4.072701 1.343409 4.035243 4.585395 29 C 7.800301 3.615524 2.349150 4.945868 5.056261 30 C 6.866680 2.344419 3.607334 4.794237 4.632930 31 C 5.546920 1.353764 4.062536 3.678430 3.622236 32 H 8.060461 6.868063 6.608914 4.737080 3.123005 33 H 6.736593 3.340921 4.872374 4.247037 2.134493 34 H 4.172159 4.769329 5.748815 0.974185 3.198319 35 H 2.833386 2.248354 6.201322 3.358069 4.124224 36 H 2.453231 7.153041 10.636127 6.081895 6.862643 37 H 4.418211 8.633280 11.409608 6.617692 7.298940 38 H 6.771838 10.729844 12.762307 8.032228 8.812252 39 H 7.120624 9.730683 9.903455 5.851711 7.481976 40 H 4.918029 7.347174 8.085993 3.675535 5.629720 41 H 6.583254 4.511924 2.586328 2.261893 3.715156 42 H 8.832771 4.506222 2.588272 5.988721 6.018586 43 H 7.288761 2.556385 4.508353 5.760335 5.363473 44 H 4.097115 2.295554 6.134615 3.359191 2.079397 45 H 3.530525 3.835711 6.740342 2.707857 2.047267 46 H 4.207400 4.673337 5.547138 2.579953 5.133468 47 H 3.480956 4.402052 6.595016 3.917284 5.940508 48 H 4.618736 3.530179 4.882208 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473423 6.435961 0.000000 9 N 9.216396 11.328358 7.629034 0.000000 10 C 1.319505 1.359532 5.760544 10.020663 0.000000 11 C 2.201843 1.320244 5.657548 11.368073 2.088464 12 C 2.434379 3.602291 3.347275 10.005232 3.473905 13 C 3.282047 4.362159 2.970695 10.018701 4.255713 14 C 4.613883 5.856262 2.477868 10.049938 5.710589 15 C 5.707380 6.851363 3.165289 10.352133 6.720547 16 C 4.743016 6.424459 1.301486 8.885932 6.002172 17 C 6.090692 8.070405 2.308050 7.753286 7.407924 18 C 5.294598 7.395845 1.381209 6.860332 6.601797 19 C 8.289427 10.453511 6.488479 1.157837 9.175789 20 C 5.682143 7.908240 2.466498 5.386131 6.914777 21 C 6.598052 8.843886 3.731614 4.830843 7.795095 22 C 7.319655 9.573951 4.876957 3.508104 8.414742 23 C 7.231907 9.452605 5.082731 2.596118 8.233732 24 C 6.405714 8.581826 4.250847 3.508976 7.402421 25 C 5.575038 7.767144 2.869439 4.832544 6.698366 26 C 3.972939 4.258241 4.435559 11.375897 4.570070 27 C 4.316515 4.308021 5.219140 11.591234 4.643501 28 C 5.381815 4.839929 6.567648 12.920565 5.459667 29 C 6.074519 5.303194 7.225237 13.982812 6.140640 30 C 5.835845 5.258895 6.684632 13.812720 6.084574 31 C 4.852362 4.754643 5.348541 12.571411 5.347476 32 H 2.099454 2.151859 6.391947 9.753978 1.080675 33 H 3.230116 2.150396 6.131983 12.297789 3.149647 34 H 3.202228 4.960391 1.985892 8.184142 4.322191 35 H 5.108401 6.104105 3.321248 10.944201 6.143618 36 H 6.966863 8.969678 3.350733 7.705715 8.273178 37 H 6.967417 9.163727 4.068527 5.637038 8.189685 38 H 8.153269 10.391098 5.836387 3.486782 9.220624 39 H 6.658695 8.728020 4.893580 3.488468 7.533899 40 H 5.153511 7.237531 2.520650 5.648570 6.247121 41 H 4.114012 4.384575 4.988236 10.816155 4.448956 42 H 7.011316 6.010292 8.300429 14.993483 6.949075 43 H 6.632547 5.939059 7.431594 14.704124 6.858798 44 H 3.263231 3.972656 4.035482 10.906193 4.128664 45 H 2.518331 4.195766 2.731531 9.136609 3.753641 46 H 5.580340 6.866375 2.969378 9.614866 6.580058 47 H 6.621921 7.852566 3.465358 10.532042 7.697612 48 H 6.029988 6.830434 4.170221 11.310434 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483366 17 C 7.215638 4.762439 4.811308 3.914166 4.678145 18 C 6.677822 4.354930 4.269540 3.670000 4.344972 19 C 10.407870 8.932811 8.938987 8.923505 9.256201 20 C 7.403218 5.333021 5.288321 4.936963 5.476379 21 C 8.391749 6.365248 6.524824 6.143531 6.766205 22 C 9.277783 7.445265 7.594949 7.343105 7.880555 23 C 9.278750 7.635898 7.630112 7.537703 7.919534 24 C 8.396166 6.804041 6.609791 6.600684 6.860330 25 C 7.412546 5.606930 5.352694 5.237721 5.549614 26 C 3.204914 2.506326 1.524001 2.531156 3.007154 27 C 3.587847 3.567803 2.536758 3.624012 3.676451 28 C 4.217583 4.697860 3.806900 4.769331 4.685512 29 C 4.521859 5.053483 4.347885 5.121483 5.139295 30 C 4.218851 4.367510 3.843107 4.414574 4.681708 31 C 3.563529 3.090529 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181409 6.616780 7.566028 33 H 1.081521 2.857831 3.534895 4.811594 5.839041 34 H 4.335956 2.641027 1.931135 2.514724 3.078178 35 H 4.880567 2.763628 2.165413 1.093049 2.160093 36 H 8.138732 5.719276 5.869327 4.950119 5.679200 37 H 8.627264 6.511653 6.807049 6.303960 7.043405 38 H 10.116555 8.304746 8.554910 8.274616 8.861847 39 H 8.650885 7.269048 6.959445 7.081229 7.203126 40 H 6.859332 5.126779 4.640958 4.613300 4.772140 41 H 3.896888 3.818954 2.739077 3.875388 3.820023 42 H 5.345475 6.098429 5.430804 6.173394 6.108628 43 H 4.874331 5.044107 4.688132 5.085063 5.398925 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187955 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759899 10.323069 6.779284 27 C 4.887445 7.253959 6.587899 10.602159 7.421271 28 C 6.137512 8.538922 7.937884 11.949951 8.802696 29 C 6.574840 8.974086 8.561759 12.972707 9.575967 30 C 5.854060 8.178066 7.946994 12.753230 9.093313 31 C 4.505956 6.812642 6.585396 11.492645 7.752478 32 H 6.796838 8.031590 7.134218 9.002407 7.239975 33 H 5.689144 7.595948 7.198523 11.306319 8.075351 34 H 2.495765 4.251784 3.235777 7.130275 3.835118 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817967 2.735481 2.724587 4.588732 2.160623 38 H 6.862044 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775725 4.026676 2.685354 4.598117 2.150420 41 H 4.926013 7.182856 6.340641 9.870754 6.988758 42 H 7.640073 10.040857 9.639956 13.998111 10.649513 43 H 6.487424 8.717771 8.630201 13.626599 9.850525 44 H 3.344543 5.071127 4.942030 9.817047 6.063125 45 H 2.570085 3.922069 3.504005 8.052608 4.427759 46 H 2.756713 4.791872 4.175188 8.555637 5.069991 47 H 2.695437 4.495012 4.396462 9.427634 5.581925 48 H 3.437629 5.711869 5.399782 10.230794 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039260 9.088210 9.051436 7.958908 6.743584 27 C 8.741853 9.660653 9.427675 8.221716 7.128742 28 C 10.123728 11.046642 10.796260 9.572102 8.499429 29 C 10.855944 11.877906 11.756394 10.590672 9.437930 30 C 10.305147 11.424348 11.464033 10.394462 9.156287 31 C 8.941871 10.082101 10.177188 9.156392 7.889057 32 H 8.037846 8.492125 8.202400 7.416468 6.900941 33 H 9.087111 10.060644 10.124572 9.229557 8.163898 34 H 5.159274 6.045108 5.876337 4.760274 3.578630 35 H 6.797742 8.069429 8.394876 7.546078 6.169953 36 H 2.925084 4.245389 5.260858 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134847 8.768145 7.507087 6.515315 42 H 11.935332 12.947746 12.800226 11.615194 10.482599 43 H 11.012030 12.183269 12.308776 11.288459 10.018305 44 H 7.008959 8.169713 8.489833 7.733249 6.498573 45 H 5.362454 6.454194 6.740743 6.028588 4.845911 46 H 6.426901 7.412571 7.281957 6.126554 4.895076 47 H 6.781608 7.935103 8.076608 7.110916 5.798664 48 H 7.826553 8.927476 8.917203 7.806493 6.524543 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254180 7.026251 7.080647 33 H 3.040257 3.527253 3.895280 3.877550 3.430221 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064976 36 H 7.287524 8.327885 9.606345 10.008030 9.165495 37 H 8.326414 9.167691 10.531437 11.147426 10.472944 38 H 10.061828 10.679240 12.065382 12.865163 12.364985 39 H 8.196441 8.277205 9.579720 10.692826 10.636785 40 H 5.934643 6.204073 7.555335 8.545904 8.357367 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471222 5.688211 6.113001 5.416576 46 H 3.348272 3.695839 4.802793 5.519160 5.292183 47 H 4.008167 4.731925 5.658275 5.991893 5.437160 48 H 2.668165 3.178420 3.940010 4.283143 3.913518 31 32 33 34 35 31 C 0.000000 32 H 6.384125 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950614 4.913426 0.000000 35 H 2.795593 7.125433 4.725419 3.519430 0.000000 36 H 7.804266 8.852294 8.521396 5.292207 5.201298 37 H 9.091306 8.502438 9.252810 5.688010 6.804478 38 H 11.009241 9.259718 10.901121 7.068910 8.938569 39 H 9.471141 7.452706 9.514694 5.040319 8.089231 40 H 7.146276 6.508840 7.576482 2.788290 5.628602 41 H 3.371775 5.127281 4.112857 3.184805 4.515876 42 H 3.388295 7.785681 4.639513 6.936892 6.027647 43 H 2.134419 7.874712 3.947426 6.557148 4.532980 44 H 2.797409 5.164551 2.698690 3.628769 2.582694 45 H 4.098317 4.601373 3.800510 2.523084 3.094027 46 H 4.289816 7.314887 6.172590 2.630111 3.062831 47 H 4.443120 8.542949 6.760332 3.901386 2.515377 48 H 3.113499 7.776575 5.645932 3.730012 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869268 10.176439 7.457811 5.543108 42 H 11.070238 12.230522 13.939302 11.678450 9.571281 43 H 9.653207 11.094003 13.090603 11.585129 9.263800 44 H 5.957508 7.007647 8.972100 8.262032 6.071095 45 H 4.828180 5.471305 7.275486 6.600941 4.537711 46 H 5.804944 6.862510 8.440002 6.354699 4.010019 47 H 5.388617 6.970188 8.868777 7.527592 5.132640 48 H 6.710726 8.106137 9.919340 8.072240 5.681528 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552244 7.168347 6.065372 1.778310 0.000000 46 H 3.524321 6.482467 6.128962 4.755612 4.375893 47 H 4.897004 6.912709 6.021866 4.917778 4.847730 48 H 3.518100 5.185992 4.624885 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118792899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000024 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2036 997. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000003 -0.000003168 -0.000001402 2 9 -0.000001047 -0.000001370 -0.000000329 3 9 0.000001246 0.000003261 0.000001033 4 8 0.000000424 0.000000966 0.000000383 5 7 -0.000002079 0.000000873 0.000001005 6 7 -0.000002389 0.000001653 0.000001402 7 7 -0.000003218 0.000002626 0.000001960 8 7 0.000000677 -0.000001185 -0.000000575 9 7 0.000001270 0.000001130 0.000000177 10 6 -0.000002769 0.000002158 0.000001975 11 6 -0.000002884 0.000001129 0.000001432 12 6 -0.000001376 -0.000000283 0.000000316 13 6 -0.000000064 0.000000033 0.000000092 14 6 0.000000727 -0.000001194 -0.000000726 15 6 0.000002059 -0.000000921 -0.000001052 16 6 0.000000426 -0.000001608 -0.000000723 17 6 0.000000140 -0.000002921 -0.000001271 18 6 0.000000499 -0.000001622 -0.000001058 19 6 0.000000972 0.000000830 -0.000000144 20 6 0.000000573 -0.000001050 -0.000000625 21 6 0.000000095 -0.000001611 -0.000000804 22 6 0.000000290 -0.000001088 -0.000000564 23 6 0.000001026 0.000000024 -0.000000110 24 6 0.000001357 0.000000729 -0.000000193 25 6 0.000001284 0.000000077 -0.000000352 26 6 0.000000110 0.000000509 0.000000077 27 6 0.000000564 0.000001722 0.000000608 28 6 0.000000709 0.000002117 0.000000744 29 6 0.000000193 0.000001413 0.000000522 30 6 -0.000000414 0.000000206 0.000000240 31 6 -0.000000352 -0.000000304 0.000000029 32 1 -0.000003007 0.000003198 0.000002353 33 1 -0.000002698 0.000000967 0.000001274 34 1 0.000000472 0.000000690 0.000000023 35 1 0.000000172 -0.000001916 -0.000000883 36 1 -0.000000046 -0.000003698 -0.000001577 37 1 -0.000000421 -0.000002564 -0.000001008 38 1 -0.000000118 -0.000001542 -0.000000646 39 1 0.000001915 0.000001616 0.000000121 40 1 0.000001605 0.000000571 -0.000000217 41 1 0.000000981 0.000002310 0.000000685 42 1 0.000000280 0.000001770 0.000000676 43 1 -0.000000799 -0.000000399 0.000000053 44 1 -0.000002001 -0.000001014 0.000000221 45 1 -0.000001635 -0.000000614 0.000000186 46 1 0.000002501 -0.000000162 -0.000000849 47 1 0.000002539 -0.000001726 -0.000001537 48 1 0.000002209 -0.000000617 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000059 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= 5.14D-11 DEPred=-7.67D-12 R=-6.70D+00 Trust test=-6.70D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.00548947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 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-0.00000 0.02562 D103 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.928876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963101 7.944655 6.662061 2 9 0 -2.015815 10.801260 2.890753 3 9 0 2.345758 9.537574 -0.061184 4 8 0 1.107319 8.410656 4.436712 5 7 0 1.135626 11.166870 5.059068 6 7 0 2.179981 10.896530 5.867480 7 7 0 2.709431 12.546134 4.417475 8 7 0 -0.482214 7.355786 6.490059 9 7 0 3.711431 4.228767 12.043187 10 6 0 3.096564 11.747794 5.447576 11 6 0 1.470220 12.146310 4.199427 12 6 0 -0.086489 10.391535 5.136529 13 6 0 -0.045265 9.172144 4.180295 14 6 0 -1.329623 8.305968 4.364296 15 6 0 -1.301495 7.077254 3.445376 16 6 0 -1.462129 7.859061 5.796988 17 6 0 -2.194835 7.254650 8.034015 18 6 0 -0.875704 7.013226 7.768948 19 6 0 2.937635 4.701777 11.323403 20 6 0 0.107761 6.425898 8.697059 21 6 0 -0.142590 6.375376 10.074523 22 6 0 0.779803 5.807987 10.939366 23 6 0 1.975764 5.288764 10.429590 24 6 0 2.242244 5.341711 9.057261 25 6 0 1.310304 5.908178 8.200318 26 6 0 0.058552 9.665425 2.742075 27 6 0 1.172731 9.356793 1.962744 28 6 0 1.261842 9.847914 0.669270 29 6 0 0.281023 10.645936 0.102847 30 6 0 -0.835395 10.960026 0.871421 31 6 0 -0.924257 10.467933 2.162693 32 1 0 4.075210 11.799055 5.903078 33 1 0 0.787056 12.529989 3.453930 34 1 0 0.981009 7.981538 5.302125 35 1 0 -2.195637 8.925341 4.117004 36 1 0 -2.751456 7.049469 8.936307 37 1 0 -1.056432 6.797193 10.478936 38 1 0 0.584970 5.771963 12.005131 39 1 0 3.171318 4.938361 8.670628 40 1 0 1.505925 5.946884 7.135014 41 1 0 1.964478 8.741324 2.369805 42 1 0 0.393645 11.009074 -0.911529 43 1 0 -1.635862 11.580308 0.485796 44 1 0 -0.933768 11.037853 4.901421 45 1 0 -0.172741 10.050805 6.169868 46 1 0 -0.412602 6.478407 3.654152 47 1 0 -2.188495 6.461709 3.609480 48 1 0 -1.281054 7.383844 2.397183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824966 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662365 4.225984 4.799452 0.000000 5 N 5.454523 3.842765 5.507813 2.825746 0.000000 6 N 5.982994 5.145356 6.084677 3.062233 1.348069 7 N 7.641295 5.263403 5.407594 4.435009 2.188806 8 N 2.555611 5.213274 7.461663 2.802784 4.380582 9 N 9.344181 12.639860 13.287750 9.062453 10.175950 10 C 7.256609 5.793936 5.982910 4.014403 2.081751 11 C 6.585804 3.959070 5.071970 3.760733 1.345452 12 C 4.073005 2.988927 5.801835 2.416361 1.449382 13 C 4.022394 2.863565 4.882691 1.405013 2.479047 14 C 2.842274 2.978031 5.883039 2.440264 3.839912 15 C 3.722953 3.832242 5.625974 2.926276 5.026780 16 C 1.734530 4.172446 7.185791 2.959167 4.270182 17 C 1.717148 6.250090 9.558293 5.018083 5.936981 18 C 2.539682 6.280592 8.835220 4.121769 5.351790 19 C 8.189204 11.526055 12.383217 8.033203 9.180771 20 C 3.984724 7.574071 9.560229 4.805095 6.063686 21 C 4.697107 8.643146 10.905225 6.122871 7.053158 22 C 6.072069 9.875648 11.720671 7.011823 7.963802 23 C 6.755769 10.156494 11.324558 6.812855 8.006277 24 C 6.293482 9.271654 10.038029 5.661798 7.151407 25 C 4.977496 7.949642 9.082791 4.524194 6.127953 26 C 5.240012 2.369647 3.620210 2.355027 2.963593 27 C 6.417384 3.621397 2.346265 2.649523 3.586778 28 C 7.575360 4.072701 1.343409 4.035245 4.585401 29 C 7.800291 3.615523 2.349150 4.945870 5.056268 30 C 6.866666 2.344419 3.607334 4.794238 4.632936 31 C 5.546903 1.353765 4.062536 3.678431 3.622240 32 H 8.060414 6.868063 6.608912 4.737072 3.123005 33 H 6.736547 3.340923 4.872384 4.247038 2.134494 34 H 4.172144 4.769329 5.748814 0.974185 3.198331 35 H 2.833383 2.248354 6.201319 3.358069 4.124227 36 H 2.453232 7.153029 10.636122 6.081885 6.862607 37 H 4.418212 8.633278 11.409589 6.617670 7.298916 38 H 6.771838 10.729855 12.762294 8.032217 8.812266 39 H 7.120621 9.730719 9.903477 5.851750 7.482094 40 H 4.918025 7.347202 8.086015 3.675581 5.629825 41 H 6.583249 4.511924 2.586329 2.261895 3.715158 42 H 8.832762 4.506222 2.588271 5.988722 6.018594 43 H 7.288744 2.556384 4.508353 5.760336 5.363478 44 H 4.097062 2.295558 6.134621 3.359190 2.079397 45 H 3.530472 3.835714 6.740345 2.707854 2.047267 46 H 4.207428 4.673342 5.547140 2.579951 5.133467 47 H 3.481004 4.402055 6.595011 3.917282 5.940507 48 H 4.618763 3.530187 4.882201 3.304292 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473450 6.435985 0.000000 9 N 9.216494 11.328463 7.629033 0.000000 10 C 1.319505 1.359532 5.760569 10.020774 0.000000 11 C 2.201843 1.320244 5.657572 11.368161 2.088465 12 C 2.434378 3.602290 3.347300 10.005290 3.473904 13 C 3.282045 4.362156 2.970705 10.018723 4.255709 14 C 4.613881 5.856261 2.477865 10.049934 5.710586 15 C 5.707376 6.851360 3.165264 10.352085 6.720540 16 C 4.743011 6.424454 1.301486 8.885930 6.002167 17 C 6.090664 8.070377 2.308051 7.753284 7.407895 18 C 5.294605 7.395852 1.381209 6.860331 6.601804 19 C 8.289518 10.453605 6.488478 1.157837 9.175890 20 C 5.682180 7.908275 2.466497 5.386130 6.914814 21 C 6.598059 8.843895 3.731612 4.830843 7.795103 22 C 7.319686 9.573983 4.876956 3.508105 8.414775 23 C 7.231984 9.452683 5.082730 2.596118 8.233816 24 C 6.405826 8.581934 4.250847 3.508975 7.402540 25 C 5.575135 7.767233 2.869439 4.832543 6.698464 26 C 3.972938 4.258239 4.435566 11.375916 4.570067 27 C 4.316516 4.308020 5.219143 11.591246 4.643497 28 C 5.381818 4.839932 6.567649 12.920576 5.459666 29 C 6.074523 5.303199 7.225240 13.982828 6.140642 30 C 5.835849 5.258899 6.684637 13.812741 6.084576 31 C 4.852364 4.754644 5.348548 12.571435 5.347476 32 H 2.099454 2.151859 6.391971 9.754103 1.080675 33 H 3.230116 2.150396 6.132006 12.297869 3.149647 34 H 3.202240 4.960401 1.985894 8.184156 4.322200 35 H 5.108403 6.104105 3.321251 10.944205 6.143618 36 H 6.966826 8.969641 3.350734 7.705711 8.273140 37 H 6.967386 9.163698 4.068525 5.637039 8.189653 38 H 8.153282 10.391114 5.836385 3.486783 9.220639 39 H 6.658841 8.728165 4.893580 3.488467 7.534058 40 H 5.153639 7.237648 2.520649 5.648570 6.247250 41 H 4.114011 4.384573 4.988237 10.816161 4.448949 42 H 7.011322 6.010299 8.300431 14.993497 6.949079 43 H 6.632551 5.939064 7.431599 14.704149 6.858802 44 H 3.263232 3.972658 4.035503 10.906253 4.128665 45 H 2.518331 4.195767 2.731561 9.136673 3.753642 46 H 5.580334 6.866371 2.969345 9.614803 6.580049 47 H 6.621917 7.852564 3.465329 10.531979 7.697606 48 H 6.029983 6.830431 4.170200 11.310385 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956691 2.519005 1.506616 2.483366 17 C 7.215611 4.762416 4.811298 3.914167 4.678155 18 C 6.677829 4.354936 4.269541 3.669997 4.344959 19 C 10.407950 8.932866 8.939008 8.923500 9.256156 20 C 7.403250 5.333046 5.288330 4.936960 5.476353 21 C 8.391758 6.365255 6.524822 6.143527 6.766187 22 C 9.277812 7.445287 7.594954 7.343101 7.880529 23 C 9.278817 7.635945 7.630130 7.537699 7.919493 24 C 8.396258 6.804107 6.609819 6.600680 6.860281 25 C 7.412624 5.606989 5.352721 5.237717 5.549569 26 C 3.204914 2.506328 1.524002 2.531156 3.007156 27 C 3.587848 3.567805 2.536758 3.624012 3.676450 28 C 4.217589 4.697863 3.806900 4.769329 4.685511 29 C 4.521867 5.053487 4.347886 5.121482 5.139295 30 C 4.218857 4.367514 3.843107 4.414573 4.681710 31 C 3.563531 3.090533 2.553902 3.112149 3.644762 32 H 3.131930 4.459646 5.181405 6.616776 7.566020 33 H 1.081521 2.857832 3.534896 4.811596 5.839044 34 H 4.335966 2.641034 1.931135 2.514717 3.078160 35 H 4.880568 2.763632 2.165413 1.093049 2.160093 36 H 8.138696 5.719246 5.869316 4.950119 5.679215 37 H 8.627240 6.511636 6.807035 6.303956 7.043399 38 H 10.116570 8.304758 8.554909 8.274612 8.861825 39 H 8.651006 7.269131 6.959484 7.081225 7.203068 40 H 6.859434 5.126856 4.640998 4.613296 4.772083 41 H 3.896888 3.818955 2.739077 3.875388 3.820021 42 H 5.345484 6.098433 5.430804 6.173392 6.108628 43 H 4.874337 5.044111 4.688132 5.085061 5.398926 44 H 2.738729 1.091277 2.188682 2.812188 4.235757 45 H 3.312567 1.091479 2.178691 2.764584 4.187953 46 H 5.997289 4.197185 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502245 2.169954 1.092060 48 H 5.787805 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539748 4.939032 3.765011 2.455297 2.420997 25 C 4.155518 3.758543 2.487136 3.722535 1.400321 26 C 3.861077 6.236523 5.759899 10.323086 6.779291 27 C 4.887445 7.253953 6.587897 10.602169 7.421274 28 C 6.137511 8.538917 7.937882 11.949960 8.802697 29 C 6.574838 8.974080 8.561758 12.972721 9.575970 30 C 5.854057 8.178058 7.946995 12.753249 9.093319 31 C 4.505954 6.812634 6.585397 11.492666 7.752486 32 H 6.796832 8.031561 7.134226 9.002519 7.240013 33 H 5.689141 7.595924 7.198529 11.306392 8.075380 34 H 2.495759 4.251773 3.235773 7.130288 3.835121 35 H 2.120691 4.258425 4.328406 9.804140 5.703486 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817966 2.735483 2.724587 4.588733 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405686 39 H 6.185235 5.879292 4.636429 2.673536 3.405708 40 H 3.775723 4.026672 2.685352 4.598117 2.150419 41 H 4.926013 7.182851 6.340638 9.870759 6.988758 42 H 7.640071 10.040851 9.639955 13.998123 10.649516 43 H 6.487421 8.717762 8.630202 13.626621 9.850533 44 H 3.344537 5.071100 4.942035 9.817101 6.063149 45 H 2.570079 3.922040 3.504012 8.052668 4.427790 46 H 2.756712 4.791880 4.175170 8.555578 5.069955 47 H 2.695439 4.495031 4.396449 9.427575 5.581893 48 H 3.437629 5.711879 5.399771 10.230749 6.521879 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039258 9.088213 9.051450 7.958932 6.743605 27 C 8.741846 9.660650 9.427683 8.221734 7.128759 28 C 10.123721 11.046639 10.796267 9.572118 8.499444 29 C 10.855941 11.877907 11.756405 10.590691 9.437945 30 C 10.305148 11.424355 11.464049 10.394484 9.156305 31 C 8.941873 10.082109 10.177205 9.156416 7.889078 32 H 8.037853 8.492160 8.202491 7.416598 6.901046 33 H 9.087120 10.060672 10.124633 9.229639 8.163968 34 H 5.159265 6.045105 5.876348 4.760299 3.578656 35 H 6.797746 8.069433 8.394880 7.546080 6.169955 36 H 2.925085 4.245388 5.260854 5.279025 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330674 9.134840 8.768149 7.507103 6.515331 42 H 11.935328 12.947747 12.800236 11.615211 10.482613 43 H 11.012033 12.183278 12.308794 11.288482 10.018324 44 H 7.008969 8.169737 8.489880 7.733311 6.498627 45 H 5.362464 6.454220 6.740797 6.028662 4.845979 46 H 6.426872 7.412533 7.281903 6.126490 4.895017 47 H 6.781589 7.935072 8.076556 7.110848 5.798602 48 H 7.826536 8.927449 8.917163 7.806445 6.524501 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469484 6.254178 7.026252 7.080649 33 H 3.040260 3.527259 3.895290 3.877561 3.430231 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020731 4.064973 36 H 7.287515 8.327879 9.606339 10.008022 9.165485 37 H 8.326402 9.167674 10.531422 11.147414 10.472936 38 H 10.061827 10.679232 12.065374 12.865160 12.364988 39 H 8.196474 8.277234 9.579746 10.692852 10.636815 40 H 5.934674 6.204102 7.555360 8.545926 8.357390 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744273 3.987371 4.914037 4.965443 4.031951 45 H 3.457134 4.471224 5.688213 6.113004 5.416579 46 H 3.348276 3.695842 4.802796 5.519165 5.292188 47 H 4.008168 4.731923 5.658272 5.991890 5.437159 48 H 2.668166 3.178416 3.940006 4.283142 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974552 4.164679 0.000000 34 H 4.434888 4.950622 4.913435 0.000000 35 H 2.795591 7.125434 4.725422 3.519425 0.000000 36 H 7.804255 8.852255 8.521363 5.292195 5.201299 37 H 9.091299 8.502403 9.252790 5.687989 6.804482 38 H 11.009246 9.259733 10.901137 7.068901 8.938574 39 H 9.471174 7.452883 9.514802 5.040357 8.089234 40 H 7.146304 6.508978 7.576571 2.788340 5.628602 41 H 3.371774 5.127273 4.112861 3.184805 4.515874 42 H 3.388295 7.785684 4.639525 6.936892 6.027643 43 H 2.134418 7.874715 3.947436 6.557148 4.532976 44 H 2.797415 5.164553 2.698692 3.628774 2.582697 45 H 4.098320 4.601373 3.800511 2.523090 3.094031 46 H 4.289821 7.314876 6.172594 2.630089 3.062831 47 H 4.443121 8.542942 6.760335 3.901369 2.515376 48 H 3.113503 7.776565 5.645937 3.729994 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305744 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293379 4.959749 4.301511 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259622 8.869247 10.176426 7.457839 5.543139 42 H 11.070231 12.230510 13.939299 11.678475 9.571302 43 H 9.653196 11.093998 13.090609 11.585159 9.263822 44 H 5.957474 7.007633 8.972116 8.262110 6.071163 45 H 4.828144 5.471286 7.275500 6.601032 4.537797 46 H 5.804956 6.862494 8.439968 6.354625 4.009946 47 H 5.388642 6.970190 8.868754 7.527510 5.132561 48 H 6.710740 8.106131 9.919318 8.072182 5.681475 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481401 5.962654 4.503880 0.000000 45 H 4.552244 7.168352 6.065376 1.778309 0.000000 46 H 3.524322 6.482471 6.128967 4.755612 4.375888 47 H 4.897001 6.912706 6.021865 4.917778 4.847728 48 H 3.518093 5.185990 4.624889 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9111048286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000042 0.000021 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000066 -0.000003305 -0.000001508 2 9 -0.000000943 -0.000001420 -0.000000264 3 9 0.000001278 0.000003272 0.000001047 4 8 0.000000601 0.000000954 0.000000083 5 7 -0.000002092 0.000000714 0.000001122 6 7 -0.000002147 0.000001235 0.000000997 7 7 -0.000002892 0.000001993 0.000001831 8 7 0.000000504 -0.000000837 -0.000000588 9 7 0.000001210 0.000001268 0.000000137 10 6 -0.000003105 0.000002944 0.000002250 11 6 -0.000002678 0.000001598 0.000001579 12 6 -0.000001722 -0.000000298 0.000000369 13 6 -0.000000086 0.000000068 -0.000000112 14 6 0.000000494 -0.000001138 -0.000000681 15 6 0.000002104 -0.000000868 -0.000000991 16 6 0.000000513 -0.000001737 -0.000001065 17 6 0.000000138 -0.000002929 -0.000001414 18 6 0.000000412 -0.000001812 -0.000000658 19 6 0.000001188 0.000000633 0.000000034 20 6 0.000000644 -0.000001107 -0.000000703 21 6 0.000000110 -0.000001735 -0.000000742 22 6 0.000000360 -0.000001140 -0.000000608 23 6 0.000000873 0.000000154 -0.000000352 24 6 0.000001476 0.000000661 0.000000112 25 6 0.000001154 0.000000208 -0.000000311 26 6 -0.000000073 0.000000493 0.000000347 27 6 0.000000691 0.000001678 0.000000464 28 6 0.000000648 0.000002104 0.000000794 29 6 0.000000221 0.000001384 0.000000537 30 6 -0.000000336 0.000000214 0.000000174 31 6 -0.000000537 -0.000000127 0.000000154 32 1 -0.000003113 0.000003181 0.000002288 33 1 -0.000002837 0.000000907 0.000001205 34 1 0.000000602 0.000000518 0.000000231 35 1 0.000000153 -0.000001804 -0.000000874 36 1 -0.000000027 -0.000003615 -0.000001623 37 1 -0.000000425 -0.000002606 -0.000001018 38 1 -0.000000103 -0.000001559 -0.000000658 39 1 0.000001907 0.000001679 0.000000134 40 1 0.000001637 0.000000604 -0.000000273 41 1 0.000001042 0.000002238 0.000000687 42 1 0.000000267 0.000001782 0.000000712 43 1 -0.000000735 -0.000000393 0.000000065 44 1 -0.000002042 -0.000000906 0.000000121 45 1 -0.000001592 -0.000000649 0.000000260 46 1 0.000002507 -0.000000192 -0.000000841 47 1 0.000002514 -0.000001731 -0.000001533 48 1 0.000002175 -0.000000575 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001386 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 0.000000075 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.59D-11 DEPred=-2.93D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.18645302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495713D-03 Quartic linear search produced a step of -0.32302. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 -0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 0.00000 1.56228 A2 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 -0.00000 0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 -0.00000 0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94486 A16 1.90322 0.00000 -0.00000 0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 -0.00000 0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 0.00000 0.00000 1.88972 A33 1.91723 0.00000 -0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 0.00000 -0.00000 2.13617 A41 2.15901 0.00000 0.00000 -0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 0.00000 -0.00000 0.00000 0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 0.00000 0.00000 -0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 -0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 -0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 -0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 -0.00000 0.00000 0.00000 3.12110 D3 0.00723 0.00000 -0.00000 0.00000 0.00000 0.00723 D4 -3.11211 -0.00000 -0.00000 -0.00000 -0.00000 -3.11212 D5 1.22662 0.00000 -0.00001 0.00000 -0.00000 1.22662 D6 -0.89397 -0.00000 -0.00001 0.00000 -0.00000 -0.89397 D7 -2.99173 -0.00000 -0.00001 0.00000 -0.00000 -2.99173 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00000 0.00000 3.08404 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D11 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07848 0.00000 -0.00000 -0.00000 -0.00000 -3.07848 D13 0.07126 -0.00000 -0.00000 -0.00000 -0.00000 0.07125 D14 -1.57554 0.00000 -0.00000 -0.00000 -0.00000 -1.57554 D15 2.56947 0.00000 -0.00000 -0.00000 -0.00000 2.56946 D16 0.51649 -0.00000 -0.00000 -0.00000 -0.00000 0.51649 D17 1.48811 -0.00000 0.00000 -0.00000 -0.00000 1.48811 D18 -0.65007 0.00000 0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70305 -0.00000 0.00000 -0.00000 -0.00000 -2.70305 D20 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00127 D23 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 -0.00000 -0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D26 -0.00658 0.00000 -0.00000 0.00000 0.00000 -0.00658 D27 -3.12777 -0.00000 0.00000 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0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02020 D106 3.10869 -0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000015 0.000004 NO Predicted change in Energy=-1.862748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.944649 6.662057 2 9 0 -2.015812 10.801268 2.890763 3 9 0 2.345749 9.537573 -0.061190 4 8 0 1.107316 8.410646 4.436705 5 7 0 1.135635 11.166858 5.059067 6 7 0 2.179990 10.896516 5.867477 7 7 0 2.709442 12.546119 4.417473 8 7 0 -0.482217 7.355784 6.490058 9 7 0 3.711438 4.228795 12.043196 10 6 0 3.096573 11.747780 5.447575 11 6 0 1.470230 12.146299 4.199426 12 6 0 -0.086483 10.391528 5.136530 13 6 0 -0.045266 9.172139 4.180293 14 6 0 -1.329626 8.305967 4.364294 15 6 0 -1.301502 7.077255 3.445372 16 6 0 -1.462132 7.859058 5.796986 17 6 0 -2.194840 7.254644 8.034011 18 6 0 -0.875707 7.013222 7.768946 19 6 0 2.937640 4.701797 11.323409 20 6 0 0.107758 6.425898 8.697059 21 6 0 -0.142603 6.375358 10.074520 22 6 0 0.779793 5.807976 10.939365 23 6 0 1.975766 5.288776 10.429594 24 6 0 2.242255 5.341740 9.057268 25 6 0 1.310314 5.908201 8.200322 26 6 0 0.058550 9.665424 2.742075 27 6 0 1.172726 9.356790 1.962740 28 6 0 1.261836 9.847915 0.669268 29 6 0 0.281019 10.645945 0.102851 30 6 0 -0.835395 10.960037 0.871429 31 6 0 -0.924257 10.467940 2.162698 32 1 0 4.075220 11.799038 5.903076 33 1 0 0.787066 12.529979 3.453930 34 1 0 0.981007 7.981527 5.302117 35 1 0 -2.195638 8.925343 4.117005 36 1 0 -2.751462 7.049465 8.936303 37 1 0 -1.056454 6.797156 10.478931 38 1 0 0.584952 5.771938 12.005128 39 1 0 3.171339 4.938409 8.670638 40 1 0 1.505943 5.946920 7.135021 41 1 0 1.964470 8.741315 2.369796 42 1 0 0.393641 11.009087 -0.911525 43 1 0 -1.635860 11.580325 0.485807 44 1 0 -0.933761 11.037850 4.901426 45 1 0 -0.172732 10.050796 6.169869 46 1 0 -0.412612 6.478403 3.654148 47 1 0 -2.188506 6.461713 3.609475 48 1 0 -1.281060 7.383846 2.397180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824966 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662367 4.225984 4.799452 0.000000 5 N 5.454528 3.842761 5.507810 2.825746 0.000000 6 N 5.983001 5.145353 6.084677 3.062236 1.348069 7 N 7.641300 5.263399 5.407591 4.435010 2.188806 8 N 2.555611 5.213271 7.461665 2.802786 4.380578 9 N 9.344183 12.639851 13.287753 9.062452 10.175930 10 C 7.256615 5.793932 5.982912 4.014407 2.081751 11 C 6.585808 3.959065 5.071965 3.760733 1.345452 12 C 4.073009 2.988924 5.801834 2.416362 1.449382 13 C 4.022396 2.863564 4.882691 1.405014 2.479047 14 C 2.842273 2.978032 5.883039 2.440264 3.839912 15 C 3.722950 3.832246 5.625975 2.926274 5.026779 16 C 1.734530 4.172445 7.185791 2.959168 4.270183 17 C 1.717148 6.250088 9.558294 5.018086 5.936984 18 C 2.539682 6.280589 8.835222 4.121772 5.351788 19 C 8.189205 11.526047 12.383221 8.033202 9.180753 20 C 3.984725 7.574066 9.560232 4.805097 6.063680 21 C 4.697107 8.643146 10.905234 6.122880 7.053165 22 C 6.072069 9.875646 11.720680 7.011830 7.963803 23 C 6.755771 10.156487 11.324562 6.812855 8.006262 24 C 6.293484 9.271643 10.038028 5.661791 7.151379 25 C 4.977498 7.949631 9.082789 4.524186 6.127926 26 C 5.240011 2.369646 3.620210 2.355027 2.963591 27 C 6.417384 3.621397 2.346265 2.649522 3.586777 28 C 7.575359 4.072701 1.343409 4.035245 4.585398 29 C 7.800290 3.615524 2.349150 4.945869 5.056263 30 C 6.866665 2.344419 3.607334 4.794238 4.632931 31 C 5.546902 1.353764 4.062536 3.678430 3.622236 32 H 8.060421 6.868060 6.608915 4.737077 3.123005 33 H 6.736550 3.340916 4.872376 4.247035 2.134494 34 H 4.172148 4.769329 5.748814 0.974185 3.198331 35 H 2.833383 2.248355 6.201317 3.358069 4.124228 36 H 2.453231 7.153025 10.636123 6.081888 6.862610 37 H 4.418211 8.633283 11.409602 6.617684 7.298937 38 H 6.771838 10.729855 12.762305 8.032227 8.812274 39 H 7.120623 9.730704 9.903470 5.851736 7.482053 40 H 4.918028 7.347189 8.086007 3.675563 5.629784 41 H 6.583249 4.511924 2.586328 2.261894 3.715158 42 H 8.832761 4.506222 2.588272 5.988722 6.018589 43 H 7.288743 2.556385 4.508353 5.760336 5.363473 44 H 4.097066 2.295554 6.134620 3.359190 2.079397 45 H 3.530479 3.835712 6.740344 2.707854 2.047267 46 H 4.207423 4.673347 5.547145 2.579950 5.133467 47 H 3.481000 4.402057 6.595010 3.917281 5.940507 48 H 4.618761 3.530192 4.882199 3.304288 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473448 6.435983 0.000000 9 N 9.216471 11.328439 7.629033 0.000000 10 C 1.319505 1.359532 5.760567 10.020749 0.000000 11 C 2.201843 1.320244 5.657568 11.368140 2.088464 12 C 2.434378 3.602291 3.347295 10.005275 3.473904 13 C 3.282047 4.362156 2.970704 10.018718 4.255711 14 C 4.613883 5.856261 2.477866 10.049935 5.710588 15 C 5.707376 6.851360 3.165267 10.352095 6.720542 16 C 4.743013 6.424455 1.301486 8.885931 6.002169 17 C 6.090668 8.070380 2.308050 7.753286 7.407899 18 C 5.294605 7.395851 1.381209 6.860332 6.601804 19 C 8.289497 10.453584 6.488479 1.157837 9.175868 20 C 5.682174 7.908269 2.466498 5.386131 6.914809 21 C 6.598069 8.843904 3.731614 4.830843 7.795114 22 C 7.319689 9.573986 4.876958 3.508105 8.414779 23 C 7.231968 9.452667 5.082730 2.596118 8.233799 24 C 6.405792 8.581902 4.250846 3.508976 7.402506 25 C 5.575105 7.767205 2.869437 4.832544 6.698434 26 C 3.972938 4.258238 4.435566 11.375912 4.570068 27 C 4.316516 4.308019 5.219144 11.591246 4.643501 28 C 5.381817 4.839928 6.567651 12.920577 5.459667 29 C 6.074520 5.303194 7.225241 13.982826 6.140640 30 C 5.835845 5.258893 6.684637 13.812737 6.084573 31 C 4.852362 4.754640 5.348547 12.571429 5.347474 32 H 2.099454 2.151859 6.391971 9.754076 1.080675 33 H 3.230116 2.150396 6.132002 12.297849 3.149647 34 H 3.202242 4.960402 1.985896 8.184155 4.322203 35 H 5.108405 6.104106 3.321251 10.944205 6.143620 36 H 6.966830 8.969644 3.350734 7.705714 8.273143 37 H 6.967412 9.163723 4.068528 5.637038 8.189680 38 H 8.153294 10.391126 5.836387 3.486783 9.220652 39 H 6.658793 8.728116 4.893578 3.488468 7.534006 40 H 5.153592 7.237604 2.520646 5.648570 6.247204 41 H 4.114014 4.384574 4.988239 10.816164 4.448955 42 H 7.011319 6.010293 8.300432 14.993496 6.949076 43 H 6.632547 5.939057 7.431599 14.704143 6.858797 44 H 3.263231 3.972658 4.035499 10.906236 4.128665 45 H 2.518330 4.195766 2.731555 9.136654 3.753641 46 H 5.580335 6.866372 2.969348 9.614814 6.580053 47 H 6.621919 7.852563 3.465334 10.531995 7.697608 48 H 6.029982 6.830428 4.170202 11.310394 6.892931 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547807 1.560030 0.000000 15 C 5.826347 3.914166 2.550839 1.534582 0.000000 16 C 5.434278 2.956690 2.519005 1.506616 2.483366 17 C 7.215613 4.762416 4.811299 3.914166 4.678154 18 C 6.677827 4.354933 4.269542 3.669998 4.344962 19 C 10.407931 8.932851 8.939004 8.923502 9.256165 20 C 7.403243 5.333040 5.288329 4.936961 5.476357 21 C 8.391765 6.365259 6.524827 6.143530 6.766189 22 C 9.277814 7.445286 7.594957 7.343104 7.880532 23 C 9.278803 7.635933 7.630127 7.537700 7.919501 24 C 8.396230 6.804085 6.609810 6.600680 6.860292 25 C 7.412599 5.606968 5.352712 5.237717 5.549578 26 C 3.204911 2.506327 1.524001 2.531156 3.007157 27 C 3.587846 3.567805 2.536758 3.624011 3.676450 28 C 4.217584 4.697862 3.806900 4.769329 4.685512 29 C 4.521860 5.053485 4.347885 5.121482 5.139297 30 C 4.218850 4.367512 3.843107 4.414574 4.681714 31 C 3.563526 3.090530 2.553902 3.112150 3.644765 32 H 3.131930 4.459647 5.181407 6.616779 7.566022 33 H 1.081521 2.857832 3.534893 4.811593 5.839041 34 H 4.335965 2.641034 1.931135 2.514717 3.078159 35 H 4.880568 2.763633 2.165414 1.093049 2.160093 36 H 8.138698 5.719246 5.869316 4.950119 5.679214 37 H 8.627262 6.511652 6.807047 6.303960 7.043398 38 H 10.116579 8.304762 8.554915 8.274615 8.861827 39 H 8.650964 7.269101 6.959469 7.081224 7.203081 40 H 6.859395 5.126825 4.640981 4.613294 4.772097 41 H 3.896888 3.818956 2.739078 3.875387 3.820018 42 H 5.345477 6.098431 5.430804 6.173392 6.108631 43 H 4.874330 5.044108 4.688131 5.085062 5.398931 44 H 2.738729 1.091277 2.188683 2.812188 4.235757 45 H 3.312567 1.091479 2.178692 2.764586 4.187953 46 H 5.997289 4.197186 2.769113 2.164535 1.091942 47 H 6.785935 4.711034 3.502245 2.169953 1.092060 48 H 5.787802 4.239953 2.811525 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501997 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939035 3.765012 2.455297 2.420997 25 C 4.155517 3.758546 2.487136 3.722536 1.400320 26 C 3.861076 6.236523 5.759900 10.323083 6.779291 27 C 4.887445 7.253954 6.587899 10.602170 7.421275 28 C 6.137511 8.538917 7.937884 11.949961 8.802699 29 C 6.574838 8.974080 8.561759 12.972720 9.575971 30 C 5.854057 8.178057 7.946994 12.753245 9.093318 31 C 4.505954 6.812633 6.585396 11.492662 7.752485 32 H 6.796835 8.031566 7.134227 9.002496 7.240009 33 H 5.689139 7.595924 7.198527 11.306374 8.075374 34 H 2.495761 4.251777 3.235776 7.130287 3.835123 35 H 2.120692 4.258424 4.328406 9.804140 5.703486 36 H 3.489000 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735480 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185234 5.879295 4.636430 2.673536 3.405708 40 H 3.775722 4.026676 2.685353 4.598117 2.150419 41 H 4.926013 7.182853 6.340641 9.870762 6.988761 42 H 7.640071 10.040851 9.639956 13.998123 10.649518 43 H 6.487421 8.717761 8.630201 13.626616 9.850531 44 H 3.344536 5.071100 4.942031 9.817086 6.063142 45 H 2.570080 3.922042 3.504009 8.052651 4.427782 46 H 2.756711 4.791878 4.175171 8.555588 5.069960 47 H 2.695440 4.495031 4.396453 9.427590 5.581901 48 H 3.437629 5.711878 5.399772 10.230757 6.521882 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039263 9.088216 9.051448 7.958924 6.743598 27 C 8.741854 9.660656 9.427684 8.221730 7.128754 28 C 10.123728 11.046645 10.796268 9.572115 8.499440 29 C 10.855946 11.877911 11.756405 10.590686 9.437940 30 C 10.305151 11.424356 11.464046 10.394477 9.156299 31 C 8.941875 10.082110 10.177202 9.156408 7.889070 32 H 8.037866 8.492166 8.202474 7.416562 6.901015 33 H 9.087126 10.060672 10.124619 9.229613 8.163944 34 H 5.159274 6.045112 5.876348 4.760292 3.578647 35 H 6.797748 8.069435 8.394880 7.546079 6.169954 36 H 2.925082 4.245387 5.260858 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134848 8.768152 7.507100 6.515328 42 H 11.935334 12.947752 12.800237 11.615207 10.482609 43 H 11.012035 12.183278 12.308790 11.288474 10.018317 44 H 7.008971 8.169734 8.489867 7.733290 6.498607 45 H 5.362468 6.454218 6.740782 6.028636 4.845954 46 H 6.426874 7.412536 7.281911 6.126502 4.895029 47 H 6.781592 7.935078 8.076569 7.110867 5.798620 48 H 7.826537 8.927453 8.917169 7.806453 6.524508 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469488 6.254179 7.026251 7.080646 33 H 3.040255 3.527253 3.895281 3.877551 3.430220 34 H 3.200040 3.616566 5.002556 5.884002 5.639313 35 H 2.742173 4.021552 4.969120 5.020731 4.064973 36 H 7.287514 8.327879 9.606339 10.008021 9.165483 37 H 8.326412 9.167687 10.531433 11.147424 10.472944 38 H 10.061833 10.679241 12.065384 12.865167 12.364992 39 H 8.196462 8.277224 9.579738 10.692843 10.636804 40 H 5.934661 6.204090 7.555350 8.545917 8.357380 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914036 4.965441 4.031948 45 H 3.457134 4.471223 5.688212 6.113003 5.416577 46 H 3.348280 3.695845 4.802801 5.519171 5.292194 47 H 4.008167 4.731922 5.658272 5.991891 5.437161 48 H 2.668165 3.178413 3.940005 4.283145 3.913525 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974544 4.164678 0.000000 34 H 4.434888 4.950626 4.913433 0.000000 35 H 2.795591 7.125436 4.725420 3.519426 0.000000 36 H 7.804253 8.852259 8.521363 5.292199 5.201297 37 H 9.091307 8.502432 9.252809 5.688003 6.804486 38 H 11.009249 9.259748 10.901145 7.068910 8.938576 39 H 9.471161 7.452827 9.514764 5.040342 8.089231 40 H 7.146292 6.508929 7.576535 2.788318 5.628599 41 H 3.371775 5.127280 4.112857 3.184805 4.515873 42 H 3.388295 7.785682 4.639514 6.936892 6.027641 43 H 2.134419 7.874711 3.947425 6.557148 4.532976 44 H 2.797412 5.164552 2.698692 3.628774 2.582699 45 H 4.098318 4.601372 3.800511 2.523090 3.094034 46 H 4.289826 7.314881 6.172592 2.630088 3.062831 47 H 4.443123 8.542945 6.760331 3.901370 2.515375 48 H 3.113507 7.776565 5.645932 3.729991 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305735 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869262 10.176438 7.457830 5.543127 42 H 11.070230 12.230520 13.939306 11.678467 9.571293 43 H 9.653193 11.094005 13.090612 11.585148 9.263812 44 H 5.957473 7.007646 8.972118 8.262081 6.071134 45 H 4.828146 5.471303 7.275504 6.600997 4.537761 46 H 5.804954 6.862493 8.439970 6.354641 4.009963 47 H 5.388642 6.970186 8.868757 7.527534 5.132586 48 H 6.710739 8.106131 9.919320 8.072192 5.681485 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481402 5.962652 4.503877 0.000000 45 H 4.552244 7.168350 6.065373 1.778310 0.000000 46 H 3.524323 6.482477 6.128974 4.755613 4.375888 47 H 4.896999 6.912708 6.021869 4.917779 4.847729 48 H 3.518087 5.185993 4.624896 4.443378 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360635 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114640415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000004 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3268 2984. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000023 -0.000003293 -0.000001461 2 9 -0.000001066 -0.000001379 -0.000000288 3 9 0.000001203 0.000003286 0.000001089 4 8 0.000000460 0.000000926 0.000000286 5 7 -0.000002269 0.000000759 0.000000990 6 7 -0.000002208 0.000001549 0.000001505 7 7 -0.000003298 0.000002373 0.000002120 8 7 0.000000655 -0.000000942 -0.000000630 9 7 0.000001202 0.000001177 0.000000113 10 6 -0.000002774 0.000002415 0.000001793 11 6 -0.000002587 0.000001443 0.000001326 12 6 -0.000001510 -0.000000287 0.000000348 13 6 -0.000000044 -0.000000062 0.000000074 14 6 0.000000651 -0.000001162 -0.000000701 15 6 0.000001989 -0.000000945 -0.000001056 16 6 0.000000415 -0.000001689 -0.000000878 17 6 0.000000146 -0.000002911 -0.000001321 18 6 0.000000427 -0.000001704 -0.000000853 19 6 0.000001295 0.000000648 0.000000151 20 6 0.000000602 -0.000001065 -0.000000638 21 6 0.000000110 -0.000001651 -0.000000815 22 6 0.000000159 -0.000000987 -0.000000530 23 6 0.000000861 0.000000126 -0.000000274 24 6 0.000001378 0.000000701 -0.000000299 25 6 0.000001236 0.000000122 -0.000000328 26 6 0.000000065 0.000000476 0.000000175 27 6 0.000000632 0.000001692 0.000000556 28 6 0.000000727 0.000002126 0.000000663 29 6 0.000000190 0.000001390 0.000000571 30 6 -0.000000362 0.000000199 0.000000193 31 6 -0.000000412 -0.000000206 -0.000000008 32 1 -0.000003078 0.000003177 0.000002353 33 1 -0.000002752 0.000000927 0.000001275 34 1 0.000000583 0.000000667 0.000000103 35 1 0.000000194 -0.000001821 -0.000000841 36 1 -0.000000034 -0.000003669 -0.000001598 37 1 -0.000000392 -0.000002558 -0.000001003 38 1 -0.000000080 -0.000001532 -0.000000618 39 1 0.000001935 0.000001580 0.000000133 40 1 0.000001611 0.000000544 -0.000000233 41 1 0.000001007 0.000002290 0.000000708 42 1 0.000000278 0.000001770 0.000000701 43 1 -0.000000782 -0.000000403 0.000000067 44 1 -0.000001997 -0.000000969 0.000000182 45 1 -0.000001634 -0.000000637 0.000000226 46 1 0.000002504 -0.000000158 -0.000000853 47 1 0.000002546 -0.000001727 -0.000001533 48 1 0.000002194 -0.000000605 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003669 RMS 0.000001379 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 0.000000055 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= 1.59D-11 DEPred=-1.86D-11 R=-8.54D-01 Trust test=-8.54D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.97282051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 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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 0.000028 0.000004 NO Predicted change in Energy=-2.102773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963100 7.944653 6.662058 2 9 0 -2.015818 10.801255 2.890752 3 9 0 2.345765 9.537585 -0.061178 4 8 0 1.107320 8.410657 4.436712 5 7 0 1.135621 11.166870 5.059071 6 7 0 2.179977 10.896530 5.867480 7 7 0 2.709421 12.546139 4.417480 8 7 0 -0.482214 7.355782 6.490056 9 7 0 3.711430 4.228765 12.043186 10 6 0 3.096558 11.747797 5.447578 11 6 0 1.470212 12.146315 4.199432 12 6 0 -0.086493 10.391533 5.136529 13 6 0 -0.045265 9.172142 4.180295 14 6 0 -1.329622 8.305964 4.364293 15 6 0 -1.301489 7.077250 3.445373 16 6 0 -1.462129 7.859056 5.796985 17 6 0 -2.194834 7.254651 8.034014 18 6 0 -0.875703 7.013225 7.768946 19 6 0 2.937635 4.701775 11.323402 20 6 0 0.107761 6.425898 8.697058 21 6 0 -0.142578 6.375401 10.074525 22 6 0 0.779816 5.808013 10.939368 23 6 0 1.975763 5.288763 10.429589 24 6 0 2.242231 5.341683 9.057256 25 6 0 1.310292 5.908151 8.200313 26 6 0 0.058553 9.665425 2.742076 27 6 0 1.172735 9.356798 1.962747 28 6 0 1.261847 9.847920 0.669274 29 6 0 0.281026 10.645941 0.102850 30 6 0 -0.835394 10.960027 0.871422 31 6 0 -0.924257 10.467932 2.162693 32 1 0 4.075204 11.799058 5.903080 33 1 0 0.787046 12.529995 3.453938 34 1 0 0.981012 7.981537 5.302125 35 1 0 -2.195636 8.925335 4.117000 36 1 0 -2.751454 7.049471 8.936306 37 1 0 -1.056408 6.797241 10.478940 38 1 0 0.584993 5.772009 12.005135 39 1 0 3.171295 4.938313 8.670621 40 1 0 1.505903 5.946837 7.135007 41 1 0 1.964482 8.741331 2.369809 42 1 0 0.393649 11.009081 -0.911526 43 1 0 -1.635862 11.580307 0.485796 44 1 0 -0.933773 11.037849 4.901420 45 1 0 -0.172746 10.050803 6.169869 46 1 0 -0.412595 6.478404 3.654151 47 1 0 -2.188489 6.461703 3.609475 48 1 0 -1.281046 7.383840 2.397180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824963 0.000000 3 F 8.713403 5.416102 0.000000 4 O 4.662365 4.225984 4.799452 0.000000 5 N 5.454518 3.842765 5.507810 2.825747 0.000000 6 N 5.982991 5.145356 6.084670 3.062231 1.348069 7 N 7.641290 5.263403 5.407590 4.435010 2.188806 8 N 2.555611 5.213273 7.461663 2.802785 4.380582 9 N 9.344181 12.639859 13.287748 9.062453 10.175951 10 C 7.256605 5.793935 5.982903 4.014402 2.081751 11 C 6.585798 3.959070 5.071969 3.760736 1.345452 12 C 4.073000 2.988927 5.801833 2.416362 1.449382 13 C 4.022392 2.863565 4.882691 1.405013 2.479047 14 C 2.842274 2.978030 5.883040 2.440265 3.839912 15 C 3.722957 3.832242 5.625977 2.926275 5.026780 16 C 1.734530 4.172445 7.185791 2.959168 4.270182 17 C 1.717148 6.250087 9.558293 5.018082 5.936975 18 C 2.539682 6.280590 8.835219 4.121769 5.351786 19 C 8.189204 11.526054 12.383216 8.033203 9.180771 20 C 3.984724 7.574069 9.560228 4.805094 6.063684 21 C 4.697108 8.643136 10.905216 6.122862 7.053137 22 C 6.072070 9.875640 11.720663 7.011815 7.963784 23 C 6.755769 10.156493 11.324557 6.812855 8.006276 24 C 6.293481 9.271660 10.038036 5.661806 7.151425 25 C 4.977494 7.949649 9.082799 4.524204 6.127972 26 C 5.240010 2.369647 3.620210 2.355026 2.963592 27 C 6.417384 3.621397 2.346265 2.649522 3.586776 28 C 7.575359 4.072701 1.343409 4.035245 4.585399 29 C 7.800290 3.615523 2.349150 4.945869 5.056266 30 C 6.866664 2.344419 3.607334 4.794238 4.632935 31 C 5.546901 1.353765 4.062536 3.678431 3.622239 32 H 8.060410 6.868062 6.608903 4.737070 3.123005 33 H 6.736541 3.340923 4.872388 4.247042 2.134494 34 H 4.172146 4.769330 5.748813 0.974185 3.198332 35 H 2.833383 2.248354 6.201319 3.358069 4.124227 36 H 2.453232 7.153025 10.636122 6.081884 6.862600 37 H 4.418214 8.633261 11.409574 6.617654 7.298879 38 H 6.771840 10.729842 12.762281 8.032205 8.812237 39 H 7.120619 9.730731 9.903491 5.851765 7.482125 40 H 4.918022 7.347216 8.086033 3.675605 5.629864 41 H 6.583249 4.511924 2.586329 2.261894 3.715156 42 H 8.832761 4.506222 2.588271 5.988722 6.018592 43 H 7.288742 2.556384 4.508353 5.760336 5.363477 44 H 4.097057 2.295557 6.134619 3.359190 2.079397 45 H 3.530466 3.835713 6.740344 2.707855 2.047267 46 H 4.207430 4.673343 5.547144 2.579950 5.133467 47 H 3.481010 4.402055 6.595013 3.917281 5.940507 48 H 4.618767 3.530188 4.882203 3.304291 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473451 6.435986 0.000000 9 N 9.216495 11.328466 7.629033 0.000000 10 C 1.319505 1.359532 5.760570 10.020776 0.000000 11 C 2.201843 1.320244 5.657573 11.368163 2.088465 12 C 2.434378 3.602290 3.347300 10.005291 3.473904 13 C 3.282044 4.362157 2.970705 10.018722 4.255708 14 C 4.613881 5.856261 2.477865 10.049933 5.710586 15 C 5.707374 6.851361 3.165263 10.352083 6.720539 16 C 4.743011 6.424455 1.301486 8.885930 6.002167 17 C 6.090659 8.070371 2.308051 7.753284 7.407890 18 C 5.294603 7.395849 1.381209 6.860331 6.601801 19 C 8.289518 10.453607 6.488478 1.157837 9.175892 20 C 5.682178 7.908273 2.466498 5.386130 6.914813 21 C 6.598037 8.843871 3.731610 4.830844 7.795080 22 C 7.319666 9.573962 4.876955 3.508105 8.414754 23 C 7.231984 9.452684 5.082730 2.596118 8.233817 24 C 6.405847 8.581957 4.250848 3.508976 7.402564 25 C 5.575158 7.767257 2.869441 4.832543 6.698489 26 C 3.972935 4.258239 4.435565 11.375915 4.570064 27 C 4.316510 4.308019 5.219143 11.591245 4.643492 28 C 5.381812 4.839929 6.567649 12.920575 5.459660 29 C 6.074519 5.303197 7.225240 13.982827 6.140637 30 C 5.835846 5.258897 6.684636 13.812741 6.084573 31 C 4.852362 4.754643 5.348547 12.571434 5.347474 32 H 2.099454 2.151859 6.391972 9.754106 1.080675 33 H 3.230116 2.150396 6.132007 12.297871 3.149647 34 H 3.202238 4.960402 1.985896 8.184155 4.322199 35 H 5.108404 6.104105 3.321251 10.944205 6.143618 36 H 6.966820 8.969633 3.350734 7.705710 8.273133 37 H 6.967347 9.163657 4.068521 5.637040 8.189612 38 H 8.153251 10.391080 5.836383 3.486783 9.220605 39 H 6.658879 8.728205 4.893583 3.488467 7.534100 40 H 5.153685 7.237693 2.520654 5.648570 6.247298 41 H 4.114004 4.384571 4.988237 10.816160 4.448943 42 H 7.011317 6.010296 8.300431 14.993496 6.949073 43 H 6.632549 5.939062 7.431598 14.704148 6.858799 44 H 3.263233 3.972657 4.035504 10.906254 4.128666 45 H 2.518333 4.195767 2.731561 9.136674 3.753644 46 H 5.580331 6.866372 2.969343 9.614800 6.580048 47 H 6.621916 7.852564 3.465328 10.531977 7.697605 48 H 6.029980 6.830431 4.170199 11.310382 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434278 2.956690 2.519005 1.506616 2.483366 17 C 7.215605 4.762410 4.811296 3.914167 4.678158 18 C 6.677826 4.354933 4.269539 3.669997 4.344960 19 C 10.407951 8.932865 8.939007 8.923500 9.256154 20 C 7.403248 5.333044 5.288329 4.936959 5.476353 21 C 8.391736 6.365238 6.524812 6.143524 6.766190 22 C 9.277794 7.445273 7.594945 7.343099 7.880530 23 C 9.278818 7.635944 7.630129 7.537698 7.919492 24 C 8.396278 6.804119 6.609827 6.600682 6.860276 25 C 7.412645 5.607004 5.352730 5.237719 5.549563 26 C 3.204915 2.506327 1.524002 2.531157 3.007157 27 C 3.587849 3.567804 2.536758 3.624012 3.676452 28 C 4.217589 4.697862 3.806900 4.769330 4.685513 29 C 4.521866 5.053486 4.347886 5.121482 5.139296 30 C 4.218856 4.367514 3.843107 4.414573 4.681711 31 C 3.563532 3.090532 2.553902 3.112149 3.644763 32 H 3.131930 4.459646 5.181403 6.616775 7.566017 33 H 1.081521 2.857832 3.534899 4.811597 5.839047 34 H 4.335968 2.641035 1.931136 2.514718 3.078160 35 H 4.880568 2.763632 2.165414 1.093049 2.160093 36 H 8.138689 5.719240 5.869313 4.950120 5.679219 37 H 8.627202 6.511607 6.807018 6.303951 7.043404 38 H 10.116540 8.304736 8.554896 8.274609 8.861829 39 H 8.651041 7.269154 6.959497 7.081228 7.203060 40 H 6.859475 5.126886 4.641017 4.613300 4.772073 41 H 3.896889 3.818954 2.739077 3.875388 3.820022 42 H 5.345483 6.098432 5.430804 6.173392 6.108629 43 H 4.874336 5.044110 4.688132 5.085061 5.398928 44 H 2.738727 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764585 4.187953 46 H 5.997291 4.197185 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787806 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501997 3.721348 1.400941 22 C 5.973040 4.402543 3.774236 2.455082 2.421032 23 C 6.315579 5.195900 4.264230 1.438281 2.790013 24 C 5.539749 4.939030 3.765011 2.455297 2.420997 25 C 4.155519 3.758541 2.487135 3.722536 1.400321 26 C 3.861076 6.236521 5.759898 10.323085 6.779290 27 C 4.887445 7.253952 6.587897 10.602168 7.421273 28 C 6.137511 8.538916 7.937882 11.949959 8.802697 29 C 6.574838 8.974079 8.561757 12.972720 9.575969 30 C 5.854057 8.178056 7.946993 12.753248 9.093318 31 C 4.505954 6.812632 6.585395 11.492666 7.752485 32 H 6.796832 8.031556 7.134223 9.002521 7.240012 33 H 5.689141 7.595917 7.198526 11.306393 8.075378 34 H 2.495761 4.251774 3.235773 7.130287 3.835121 35 H 2.120692 4.258425 4.328406 9.804140 5.703486 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817963 2.735489 2.724587 4.588734 2.160623 38 H 6.862041 5.069070 4.649683 2.673029 3.405686 39 H 6.185236 5.879289 4.636429 2.673536 3.405708 40 H 3.775725 4.026667 2.685351 4.598118 2.150419 41 H 4.926013 7.182851 6.340638 9.870758 6.988757 42 H 7.640071 10.040850 9.639954 13.998122 10.649515 43 H 6.487420 8.717760 8.630200 13.626620 9.850531 44 H 3.344536 5.071095 4.942032 9.817102 6.063147 45 H 2.570078 3.922033 3.504009 8.052669 4.427788 46 H 2.756711 4.791882 4.175169 8.555575 5.069954 47 H 2.695439 4.495036 4.396451 9.427574 5.581894 48 H 3.437629 5.711882 5.399771 10.230747 6.521878 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039249 9.088204 9.051449 7.958939 6.743613 27 C 8.741837 9.660642 9.427682 8.221742 7.128767 28 C 10.123712 11.046631 10.796266 9.572125 8.499452 29 C 10.855931 11.877898 11.756404 10.590697 9.437953 30 C 10.305138 11.424346 11.464048 10.394491 9.156312 31 C 8.941863 10.082100 10.177204 9.156423 7.889086 32 H 8.037829 8.492138 8.202493 7.416624 6.901073 33 H 9.087100 10.060654 10.124633 9.229657 8.163987 34 H 5.159257 6.045098 5.876347 4.760307 3.578666 35 H 6.797743 8.069431 8.394880 7.546082 6.169958 36 H 2.925089 4.245391 5.260853 5.279021 4.282766 37 H 1.084706 2.135951 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392360 2.145561 1.083807 41 H 8.330665 9.134831 8.768148 7.507110 6.515340 42 H 11.935319 12.947738 12.800235 11.615218 10.482621 43 H 11.012023 12.183269 12.308793 11.288488 10.018331 44 H 7.008953 8.169724 8.489880 7.733323 6.498641 45 H 5.362446 6.454205 6.740797 6.028676 4.845995 46 H 6.426875 7.412534 7.281900 6.126482 4.895010 47 H 6.781598 7.935079 8.076555 7.110840 5.798593 48 H 7.826537 8.927450 8.917161 7.806440 6.524496 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538756 5.469478 6.254170 7.026246 7.080644 33 H 3.040264 3.527263 3.895294 3.877564 3.430233 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020731 4.064973 36 H 7.287513 8.327878 9.606338 10.008021 9.165483 37 H 8.326385 9.167658 10.531406 11.147397 10.472919 38 H 10.061814 10.679219 12.065361 12.865147 12.364974 39 H 8.196488 8.277248 9.579760 10.692866 10.636827 40 H 5.934692 6.204120 7.555377 8.545942 8.357406 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744271 3.987369 4.914035 4.965441 4.031949 45 H 3.457134 4.471223 5.688213 6.113004 5.416579 46 H 3.348278 3.695844 4.802800 5.519167 5.292190 47 H 4.008168 4.731924 5.658274 5.991892 5.437160 48 H 2.668166 3.178417 3.940007 4.283144 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384121 0.000000 33 H 2.974554 4.164679 0.000000 34 H 4.434889 4.950620 4.913439 0.000000 35 H 2.795591 7.125433 4.725422 3.519427 0.000000 36 H 7.804253 8.852249 8.521355 5.292195 5.201299 37 H 9.091282 8.502360 9.252754 5.687975 6.804477 38 H 11.009233 9.259696 10.901109 7.068890 8.938571 39 H 9.471186 7.452930 9.514834 5.040370 8.089238 40 H 7.146320 6.509028 7.576608 2.788364 5.628606 41 H 3.371774 5.127265 4.112866 3.184804 4.515874 42 H 3.388295 7.785677 4.639527 6.936892 6.027642 43 H 2.134418 7.874712 3.947436 6.557148 4.532975 44 H 2.797413 5.164554 2.698689 3.628775 2.582698 45 H 4.098320 4.601375 3.800510 2.523093 3.094031 46 H 4.289822 7.314874 6.172598 2.630089 3.062831 47 H 4.443121 8.542940 6.760337 3.901370 2.515376 48 H 3.113504 7.776561 5.645941 3.729993 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305758 0.000000 38 H 4.709724 2.464665 0.000000 39 H 6.293373 4.959749 4.301511 0.000000 40 H 4.752428 4.297734 4.959515 2.479670 0.000000 41 H 8.259621 8.869232 10.176413 7.457854 5.543158 42 H 11.070230 12.230494 13.939285 11.678488 9.571317 43 H 9.653193 11.093981 13.090596 11.585172 9.263837 44 H 5.957469 7.007605 8.972095 8.262131 6.071189 45 H 4.828137 5.471254 7.275478 6.601055 4.537829 46 H 5.804959 6.862499 8.439972 6.354615 4.009932 47 H 5.388649 6.970204 8.868765 7.527496 5.132542 48 H 6.710743 8.106134 9.919320 8.072175 5.681467 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962652 4.503879 0.000000 45 H 4.552243 7.168351 6.065375 1.778310 0.000000 46 H 3.524325 6.482474 6.128969 4.755612 4.375888 47 H 4.897003 6.912708 6.021866 4.917778 4.847728 48 H 3.518094 5.185992 4.624891 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722585 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112290398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000021 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2242 204. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000008 -0.000003264 -0.000001450 2 9 -0.000000921 -0.000001425 -0.000000304 3 9 0.000001310 0.000003257 0.000001010 4 8 0.000000543 0.000000996 0.000000094 5 7 -0.000001899 0.000000858 0.000001052 6 7 -0.000002216 0.000001220 0.000000988 7 7 -0.000002917 0.000002110 0.000001644 8 7 0.000000487 -0.000000975 -0.000000574 9 7 0.000001236 0.000001254 0.000000154 10 6 -0.000003172 0.000002817 0.000002442 11 6 -0.000002793 0.000001505 0.000001605 12 6 -0.000001821 -0.000000309 0.000000421 13 6 0.000000010 0.000000053 -0.000000138 14 6 0.000000497 -0.000001309 -0.000000710 15 6 0.000002142 -0.000000844 -0.000001040 16 6 0.000000646 -0.000001610 -0.000000943 17 6 0.000000214 -0.000002947 -0.000001431 18 6 0.000000430 -0.000001764 -0.000000676 19 6 0.000001071 0.000000680 -0.000000049 20 6 0.000000666 -0.000001099 -0.000000765 21 6 0.000000144 -0.000001730 -0.000000774 22 6 0.000000363 -0.000001160 -0.000000594 23 6 0.000000896 0.000000153 -0.000000373 24 6 0.000001511 0.000000666 0.000000148 25 6 0.000001093 0.000000232 -0.000000272 26 6 -0.000000038 0.000000477 0.000000330 27 6 0.000000658 0.000001707 0.000000470 28 6 0.000000614 0.000002108 0.000000860 29 6 0.000000246 0.000001386 0.000000530 30 6 -0.000000370 0.000000228 0.000000176 31 6 -0.000000514 -0.000000165 0.000000186 32 1 -0.000003052 0.000003189 0.000002296 33 1 -0.000002792 0.000000882 0.000001247 34 1 0.000000501 0.000000560 0.000000231 35 1 0.000000166 -0.000001790 -0.000000865 36 1 -0.000000075 -0.000003614 -0.000001619 37 1 -0.000000445 -0.000002626 -0.000001000 38 1 -0.000000112 -0.000001561 -0.000000672 39 1 0.000001893 0.000001683 0.000000129 40 1 0.000001659 0.000000594 -0.000000253 41 1 0.000001014 0.000002256 0.000000658 42 1 0.000000254 0.000001785 0.000000695 43 1 -0.000000741 -0.000000390 0.000000039 44 1 -0.000002002 -0.000000938 0.000000173 45 1 -0.000001545 -0.000000634 0.000000204 46 1 0.000002482 -0.000000181 -0.000000840 47 1 0.000002503 -0.000001742 -0.000001534 48 1 0.000002167 -0.000000582 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000070 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= 5.50D-11 DEPred=-2.10D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.15082649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 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0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000044 0.000004 NO Predicted change in Energy=-3.756794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.944613 6.662044 2 9 0 -2.015808 10.801275 2.890772 3 9 0 2.345745 9.537579 -0.061192 4 8 0 1.107310 8.410629 4.436696 5 7 0 1.135648 11.166841 5.059067 6 7 0 2.180004 10.896491 5.867474 7 7 0 2.709458 12.546100 4.417477 8 7 0 -0.482220 7.355788 6.490058 9 7 0 3.711450 4.228839 12.043210 10 6 0 3.096588 11.747757 5.447576 11 6 0 1.470244 12.146286 4.199431 12 6 0 -0.086474 10.391518 5.136531 13 6 0 -0.045267 9.172131 4.180291 14 6 0 -1.329633 8.305968 4.364293 15 6 0 -1.301525 7.077262 3.445362 16 6 0 -1.462137 7.859051 5.796982 17 6 0 -2.194850 7.254613 8.034000 18 6 0 -0.875712 7.013212 7.768942 19 6 0 2.937650 4.701832 11.323419 20 6 0 0.107757 6.425900 8.697058 21 6 0 -0.142610 6.375351 10.074518 22 6 0 0.779789 5.807980 10.939366 23 6 0 1.975772 5.288800 10.429600 24 6 0 2.242268 5.341771 9.057275 25 6 0 1.310322 5.908221 8.200327 26 6 0 0.058548 9.665422 2.742075 27 6 0 1.172722 9.356788 1.962737 28 6 0 1.261833 9.847920 0.669268 29 6 0 0.281019 10.645957 0.102856 30 6 0 -0.835393 10.960050 0.871437 31 6 0 -0.924255 10.467946 2.162704 32 1 0 4.075235 11.799011 5.903076 33 1 0 0.787080 12.529970 3.453937 34 1 0 0.981005 7.981517 5.302112 35 1 0 -2.195641 8.925354 4.117012 36 1 0 -2.751474 7.049421 8.936287 37 1 0 -1.056470 6.797135 10.478925 38 1 0 0.584943 5.771937 12.005128 39 1 0 3.171359 4.938454 8.670649 40 1 0 1.505957 5.946946 7.135026 41 1 0 1.964465 8.741308 2.369789 42 1 0 0.393641 11.009105 -0.911518 43 1 0 -1.635855 11.580343 0.485819 44 1 0 -0.933748 11.037845 4.901431 45 1 0 -0.172723 10.050784 6.169870 46 1 0 -0.412639 6.478401 3.654128 47 1 0 -2.188533 6.461726 3.609466 48 1 0 -1.281088 7.383860 2.397172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824977 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662373 4.225983 4.799451 0.000000 5 N 5.454555 3.842762 5.507802 2.825748 0.000000 6 N 5.983028 5.145353 6.084669 3.062239 1.348069 7 N 7.641327 5.263400 5.407584 4.435016 2.188806 8 N 2.555611 5.213265 7.461667 2.802783 4.380566 9 N 9.344183 12.639838 13.287754 9.062448 10.175896 10 C 7.256642 5.793933 5.982908 4.014414 2.081750 11 C 6.585834 3.959066 5.071959 3.760737 1.345452 12 C 4.073034 2.988924 5.801830 2.416363 1.449383 13 C 4.022406 2.863564 4.882691 1.405014 2.479047 14 C 2.842272 2.978029 5.883042 2.440264 3.839911 15 C 3.722933 3.832238 5.625981 2.926278 5.026780 16 C 1.734530 4.172445 7.185793 2.959168 4.270185 17 C 1.717148 6.250093 9.558298 5.018090 5.937000 18 C 2.539683 6.280587 8.835226 4.121773 5.351787 19 C 8.189206 11.526035 12.383222 8.033199 9.180722 20 C 3.984725 7.574060 9.560234 4.805095 6.063667 21 C 4.697107 8.643140 10.905238 6.122883 7.053160 22 C 6.072069 9.875638 11.720683 7.011831 7.963789 23 C 6.755771 10.156477 11.324563 6.812852 8.006235 24 C 6.293485 9.271632 10.038026 5.661782 7.151344 25 C 4.977498 7.949622 9.082788 4.524177 6.127896 26 C 5.240019 2.369646 3.620210 2.355026 2.963589 27 C 6.417390 3.621397 2.346265 2.649522 3.586771 28 C 7.575365 4.072701 1.343409 4.035244 4.585391 29 C 7.800297 3.615524 2.349150 4.945869 5.056257 30 C 6.866673 2.344419 3.607334 4.794238 4.632927 31 C 5.546911 1.353764 4.062536 3.678430 3.622234 32 H 8.060447 6.868061 6.608911 4.737085 3.123005 33 H 6.736574 3.340917 4.872368 4.247037 2.134493 34 H 4.172155 4.769328 5.748816 0.974185 3.198324 35 H 2.833383 2.248352 6.201322 3.358069 4.124224 36 H 2.453231 7.153032 10.636127 6.081893 6.862631 37 H 4.418211 8.633281 11.409609 6.617692 7.298943 38 H 6.771838 10.729848 12.762310 8.032230 8.812265 39 H 7.120624 9.730691 9.903466 5.851723 7.482008 40 H 4.918029 7.347179 8.086004 3.675547 5.629746 41 H 6.583254 4.511924 2.586328 2.261894 3.715153 42 H 8.832767 4.506222 2.588272 5.988721 6.018583 43 H 7.288752 2.556386 4.508353 5.760336 5.363470 44 H 4.097094 2.295554 6.134615 3.359191 2.079397 45 H 3.530509 3.835712 6.740341 2.707856 2.047267 46 H 4.207408 4.673339 5.547148 2.579954 5.133470 47 H 3.480972 4.402049 6.595019 3.917284 5.940507 48 H 4.618745 3.530181 4.882210 3.304294 5.218931 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473436 6.435973 0.000000 9 N 9.216432 11.328399 7.629035 0.000000 10 C 1.319505 1.359532 5.760557 10.020706 0.000000 11 C 2.201843 1.320244 5.657558 11.368105 2.088464 12 C 2.434379 3.602291 3.347283 10.005250 3.473905 13 C 3.282048 4.362159 2.970699 10.018710 4.255715 14 C 4.613884 5.856262 2.477868 10.049939 5.710591 15 C 5.707380 6.851364 3.165282 10.352121 6.720549 16 C 4.743016 6.424459 1.301486 8.885933 6.002173 17 C 6.090686 8.070397 2.308050 7.753286 7.407917 18 C 5.294605 7.395851 1.381209 6.860332 6.601804 19 C 8.289461 10.453548 6.488480 1.157837 9.175829 20 C 5.682160 7.908256 2.466498 5.386132 6.914796 21 C 6.598065 8.843899 3.731614 4.830843 7.795110 22 C 7.319675 9.573971 4.876958 3.508104 8.414764 23 C 7.231937 9.452637 5.082731 2.596118 8.233767 24 C 6.405750 8.581863 4.250847 3.508977 7.402462 25 C 5.575068 7.767173 2.869438 4.832545 6.698400 26 C 3.972937 4.258240 4.435563 11.375906 4.570070 27 C 4.316512 4.308018 5.219144 11.591243 4.643501 28 C 5.381811 4.839924 6.567651 12.920575 5.459664 29 C 6.074515 5.303189 7.225240 13.982822 6.140637 30 C 5.835842 5.258890 6.684635 13.812729 6.084571 31 C 4.852360 4.754640 5.348543 12.571420 5.347474 32 H 2.099455 2.151859 6.391962 9.754028 1.080675 33 H 3.230116 2.150396 6.131991 12.297817 3.149647 34 H 3.202235 4.960398 1.985895 8.184150 4.322200 35 H 5.108402 6.104104 3.321249 10.944203 6.143618 36 H 6.966853 8.969666 3.350733 7.705715 8.273167 37 H 6.967422 9.163731 4.068528 5.637038 8.189689 38 H 8.153286 10.391116 5.836387 3.486782 9.220643 39 H 6.658737 8.728065 4.893579 3.488469 7.533949 40 H 5.153545 7.237564 2.520648 5.648571 6.247159 41 H 4.114009 4.384573 4.988241 10.816164 4.448956 42 H 7.011313 6.010287 8.300432 14.993492 6.949072 43 H 6.632544 5.939054 7.431596 14.704134 6.858795 44 H 3.263231 3.972656 4.035488 10.906211 4.128663 45 H 2.518330 4.195766 2.731541 9.136627 3.753640 46 H 5.580342 6.866379 2.969368 9.614850 6.580064 47 H 6.621922 7.852567 3.465351 10.532028 7.697614 48 H 6.029986 6.830433 4.170215 11.310421 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956693 2.519006 1.506616 2.483366 17 C 7.215628 4.762430 4.811305 3.914166 4.678149 18 C 6.677826 4.354932 4.269542 3.670000 4.344969 19 C 10.407900 8.932829 8.938996 8.923505 9.256190 20 C 7.403231 5.333029 5.288326 4.936963 5.476372 21 C 8.391760 6.365254 6.524827 6.143531 6.766200 22 C 9.277800 7.445275 7.594954 7.343105 7.880548 23 C 9.278776 7.635913 7.630120 7.537703 7.919524 24 C 8.396195 6.804059 6.609800 6.600684 6.860318 25 C 7.412570 5.606945 5.352702 5.237720 5.549603 26 C 3.204912 2.506326 1.524001 2.531157 3.007156 27 C 3.587844 3.567802 2.536758 3.624014 3.676454 28 C 4.217579 4.697858 3.806899 4.769332 4.685516 29 C 4.521855 5.053482 4.347885 5.121484 5.139298 30 C 4.218847 4.367510 3.843106 4.414574 4.681711 31 C 3.563525 3.090529 2.553901 3.112149 3.644761 32 H 3.131930 4.459647 5.181411 6.616782 7.566031 33 H 1.081521 2.857831 3.534893 4.811592 5.839039 34 H 4.335961 2.641028 1.931135 2.514722 3.078172 35 H 4.880565 2.763628 2.165413 1.093049 2.160093 36 H 8.138719 5.719264 5.869323 4.950118 5.679206 37 H 8.627267 6.511655 6.807050 6.303961 7.043403 38 H 10.116569 8.304754 8.554914 8.274616 8.861841 39 H 8.650920 7.269069 6.959456 7.081228 7.203112 40 H 6.859359 5.126796 4.640968 4.613299 4.772127 41 H 3.896886 3.818953 2.739078 3.875390 3.820026 42 H 5.345471 6.098428 5.430803 6.173394 6.108632 43 H 4.874327 5.044106 4.688131 5.085062 5.398927 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312566 1.091479 2.178692 2.764586 4.187956 46 H 5.997293 4.197188 2.769114 2.164536 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092061 48 H 5.787803 4.239952 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400320 26 C 3.861077 6.236527 5.759900 10.323078 6.779288 27 C 4.887447 7.253958 6.587901 10.602167 7.421276 28 C 6.137513 8.538921 7.937886 11.949959 8.802700 29 C 6.574839 8.974084 8.561760 12.972716 9.575970 30 C 5.854058 8.178062 7.946995 12.753238 9.093316 31 C 4.505955 6.812638 6.585396 11.492653 7.752481 32 H 6.796840 8.031584 7.134227 9.002453 7.239996 33 H 5.689141 7.595938 7.198525 11.306345 8.075362 34 H 2.495764 4.251782 3.235778 7.130282 3.835122 35 H 2.120691 4.258423 4.328405 9.804138 5.703484 36 H 3.489000 1.079841 2.209635 6.601190 2.936190 37 H 4.817968 2.735480 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673537 3.405708 40 H 3.775724 4.026676 2.685353 4.598118 2.150419 41 H 4.926015 7.182857 6.340644 9.870762 6.988763 42 H 7.640073 10.040855 9.639958 13.998119 10.649517 43 H 6.487422 8.717766 8.630201 13.626608 9.850528 44 H 3.344539 5.071115 4.942030 9.817063 6.063131 45 H 2.570083 3.922059 3.504007 8.052625 4.427768 46 H 2.756713 4.791874 4.175183 8.555622 5.069981 47 H 2.695439 4.495020 4.396461 9.427622 5.581919 48 H 3.437629 5.711873 5.399780 10.230782 6.521897 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039263 9.088214 9.051443 7.958917 6.743591 27 C 8.741856 9.660658 9.427682 8.221725 7.128750 28 C 10.123731 11.046647 10.796267 9.572111 8.499437 29 C 10.855947 11.877910 11.756401 10.590681 9.437936 30 C 10.305150 11.424353 11.464040 10.394470 9.156293 31 C 8.941873 10.082105 10.177194 9.156400 7.889063 32 H 8.037862 8.492151 8.202439 7.416515 6.900979 33 H 9.087120 10.060658 10.124594 9.229582 8.163918 34 H 5.159277 6.045112 5.876344 4.760283 3.578638 35 H 6.797744 8.069431 8.394878 7.546079 6.169954 36 H 2.925083 4.245388 5.260858 5.279031 4.282776 37 H 1.084706 2.135950 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145561 1.083807 41 H 8.330688 9.134852 8.768152 7.507097 6.515325 42 H 11.935335 12.947751 12.800234 11.615203 10.482606 43 H 11.012032 12.183273 12.308783 11.288467 10.018311 44 H 7.008964 8.169722 8.489846 7.733265 6.498585 45 H 5.362461 6.454205 6.740759 6.028606 4.845927 46 H 6.426892 7.412560 7.281942 6.126538 4.895061 47 H 6.781604 7.935096 8.076597 7.110901 5.798651 48 H 7.826548 8.927468 8.917192 7.806481 6.524532 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538764 5.469489 6.254177 7.026248 7.080644 33 H 3.040253 3.527248 3.895274 3.877544 3.430215 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742174 4.021555 4.969124 5.020734 4.064975 36 H 7.287520 8.327884 9.606343 10.008026 9.165489 37 H 8.326415 9.167692 10.531438 11.147427 10.472944 38 H 10.061832 10.679244 12.065386 12.865167 12.364989 39 H 8.196452 8.277216 9.579731 10.692836 10.636794 40 H 5.934651 6.204083 7.555345 8.545912 8.357373 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457133 4.471221 5.688209 6.113000 5.416575 46 H 3.348277 3.695846 4.802802 5.519168 5.292189 47 H 4.008167 4.731927 5.658277 5.991894 5.437160 48 H 2.668165 3.178421 3.940012 4.283146 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974541 4.164678 0.000000 34 H 4.434888 4.950623 4.913429 0.000000 35 H 2.795591 7.125435 4.725415 3.519428 0.000000 36 H 7.804259 8.852284 8.521381 5.292205 5.201296 37 H 9.091307 8.502444 9.252812 5.688010 6.804481 38 H 11.009245 9.259740 10.901134 7.068912 8.938571 39 H 9.471150 7.452764 9.514724 5.040330 8.089232 40 H 7.146283 6.508883 7.576504 2.788302 5.628602 41 H 3.371775 5.127281 4.112854 3.184807 4.515876 42 H 3.388295 7.785678 4.639506 6.936893 6.027645 43 H 2.134419 7.874709 3.947421 6.557148 4.532978 44 H 2.797409 5.164551 2.698689 3.628770 2.582694 45 H 4.098317 4.601372 3.800510 2.523085 3.094029 46 H 4.289821 7.314893 6.172591 2.630105 3.062831 47 H 4.443120 8.542953 6.760328 3.901383 2.515375 48 H 3.113501 7.776575 5.645929 3.730005 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305736 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959514 2.479669 0.000000 41 H 8.259628 8.869269 10.176443 7.457823 5.543120 42 H 11.070235 12.230523 13.939306 11.678460 9.571289 43 H 9.653199 11.094004 13.090607 11.585139 9.263806 44 H 5.957493 7.007648 8.972108 8.262051 6.071109 45 H 4.828168 5.471307 7.275495 6.600962 4.537729 46 H 5.804948 6.862504 8.439992 6.354681 4.010001 47 H 5.388627 6.970188 8.868772 7.527574 5.132624 48 H 6.710731 8.106135 9.919334 8.072224 5.681514 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552242 7.168347 6.065372 1.778310 0.000000 46 H 3.524329 6.482475 6.128968 4.755612 4.375893 47 H 4.897007 6.912710 6.021865 4.917776 4.847731 48 H 3.518100 5.185995 4.624889 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722588 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115874078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000008 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2820 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1613 1396. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000032 -0.000003208 -0.000001364 2 9 -0.000001106 -0.000001309 -0.000000311 3 9 0.000001164 0.000003274 0.000001107 4 8 0.000000443 0.000000968 0.000000422 5 7 -0.000002412 0.000000740 0.000000980 6 7 -0.000002406 0.000001983 0.000001831 7 7 -0.000003406 0.000002842 0.000002438 8 7 0.000000831 -0.000000997 -0.000000709 9 7 0.000001291 0.000001160 0.000000169 10 6 -0.000002420 0.000001835 0.000001330 11 6 -0.000002644 0.000001092 0.000001193 12 6 -0.000001241 -0.000000155 0.000000276 13 6 -0.000000133 -0.000000160 0.000000253 14 6 0.000000728 -0.000001070 -0.000000717 15 6 0.000001952 -0.000000957 -0.000001037 16 6 0.000000345 -0.000001757 -0.000000733 17 6 0.000000054 -0.000002942 -0.000001238 18 6 0.000000410 -0.000001584 -0.000001137 19 6 0.000000973 0.000000794 -0.000000119 20 6 0.000000497 -0.000001043 -0.000000600 21 6 0.000000077 -0.000001653 -0.000000664 22 6 0.000000176 -0.000001045 -0.000000518 23 6 0.000001019 0.000000051 -0.000000093 24 6 0.000001340 0.000000799 -0.000000375 25 6 0.000001495 -0.000000014 -0.000000378 26 6 0.000000164 0.000000494 0.000000083 27 6 0.000000559 0.000001648 0.000000659 28 6 0.000000788 0.000002129 0.000000498 29 6 0.000000154 0.000001433 0.000000627 30 6 -0.000000381 0.000000209 0.000000239 31 6 -0.000000382 -0.000000275 -0.000000187 32 1 -0.000003052 0.000003177 0.000002392 33 1 -0.000002725 0.000001009 0.000001281 34 1 0.000000536 0.000000663 -0.000000025 35 1 0.000000181 -0.000001959 -0.000000859 36 1 -0.000000057 -0.000003721 -0.000001559 37 1 -0.000000425 -0.000002571 -0.000001001 38 1 -0.000000131 -0.000001542 -0.000000646 39 1 0.000001950 0.000001617 0.000000116 40 1 0.000001618 0.000000575 -0.000000229 41 1 0.000000987 0.000002275 0.000000721 42 1 0.000000299 0.000001772 0.000000693 43 1 -0.000000794 -0.000000391 0.000000085 44 1 -0.000001977 -0.000001038 0.000000268 45 1 -0.000001703 -0.000000664 0.000000181 46 1 0.000002535 -0.000000157 -0.000000836 47 1 0.000002585 -0.000001714 -0.000001539 48 1 0.000002214 -0.000000609 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003721 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000074 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= -6.96D-11 DEPred=-3.76D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.02683284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495696D-03 Quartic linear search produced a step of -0.08218. Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 -0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 -0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 -0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A5 2.25655 0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 -0.00000 -0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 -0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92758 -0.00000 -0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 -0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 -0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 -0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 0.00000 -0.00000 0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 0.00000 -0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00000 -0.00000 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22661 -0.00000 0.00000 -0.00000 -0.00000 1.22660 D6 -0.89398 -0.00000 0.00000 -0.00000 -0.00000 -0.89398 D7 -2.99175 0.00000 0.00000 -0.00000 -0.00000 -2.99175 D8 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 -0.00000 -0.00000 -0.00000 3.08405 D10 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07848 D13 0.07124 0.00000 0.00000 0.00000 0.00000 0.07125 D14 -1.57554 0.00000 0.00000 0.00000 0.00000 -1.57554 D15 2.56946 -0.00000 0.00000 -0.00000 -0.00000 2.56946 D16 0.51649 -0.00000 0.00000 -0.00000 0.00000 0.51649 D17 1.48811 0.00000 -0.00000 -0.00000 -0.00000 1.48811 D18 -0.65007 -0.00000 -0.00000 -0.00000 -0.00000 -0.65007 D19 -2.70304 0.00000 -0.00000 -0.00000 -0.00000 -2.70304 D20 -0.00324 0.00000 0.00000 0.00000 0.00001 -0.00323 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00000 -0.00001 -0.00001 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00659 0.00000 0.00000 -0.00000 0.00000 -0.00659 D27 -3.12777 -0.00000 -0.00000 0.00000 0.00000 -3.12777 D28 0.01251 0.00000 -0.00000 0.00000 0.00000 0.01251 D29 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D30 0.94356 -0.00000 -0.00000 -0.00000 -0.00000 0.94356 D31 3.07108 -0.00000 -0.00000 -0.00000 -0.00000 3.07107 D32 -1.09656 -0.00000 -0.00000 -0.00000 -0.00000 -1.09656 D33 3.06496 0.00000 -0.00000 -0.00000 -0.00000 3.06496 D34 -1.09072 0.00000 -0.00000 -0.00000 -0.00000 -1.09072 D35 1.02484 0.00000 -0.00000 -0.00000 -0.00000 1.02484 D36 -1.11305 -0.00000 -0.00000 -0.00000 -0.00000 -1.11305 D37 1.01447 -0.00000 -0.00000 -0.00000 -0.00000 1.01446 D38 3.13002 -0.00000 -0.00000 -0.00000 -0.00000 3.13002 D39 -1.00748 -0.00000 0.00000 -0.00000 -0.00000 -1.00749 D40 1.11561 -0.00000 0.00000 -0.00000 -0.00000 1.11561 D41 -3.10291 -0.00000 0.00000 -0.00000 -0.00000 -3.10291 D42 -3.12397 0.00000 0.00000 -0.00000 -0.00000 -3.12397 D43 -1.00087 0.00000 0.00000 -0.00000 -0.00000 -1.00087 D44 1.06379 0.00000 0.00000 -0.00000 -0.00000 1.06379 D45 1.05501 -0.00000 0.00000 -0.00000 -0.00000 1.05500 D46 -3.10508 -0.00000 0.00000 -0.00000 -0.00000 -3.10508 D47 -1.04042 -0.00000 0.00000 -0.00000 -0.00000 -1.04042 D48 -0.02231 0.00000 0.00000 0.00000 0.00000 -0.02231 D49 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D50 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 D51 -1.06239 -0.00000 -0.00000 -0.00000 -0.00000 -1.06239 D52 -2.12405 0.00000 0.00000 0.00000 0.00000 -2.12405 D53 1.04993 0.00000 -0.00000 -0.00000 -0.00000 1.04993 D54 1.01263 -0.00000 -0.00000 -0.00000 -0.00000 1.01263 D55 3.10676 -0.00000 -0.00000 -0.00000 -0.00000 3.10676 D56 -1.08254 -0.00000 -0.00000 -0.00000 -0.00000 -1.08254 D57 -1.12023 0.00000 0.00000 -0.00000 -0.00000 -1.12023 D58 0.97390 0.00000 0.00000 -0.00000 -0.00000 0.97390 D59 3.06779 0.00000 0.00000 -0.00000 -0.00000 3.06779 D60 3.09432 0.00000 -0.00000 -0.00000 -0.00000 3.09432 D61 -1.09473 -0.00000 -0.00000 -0.00000 -0.00000 -1.09473 D62 0.99916 0.00000 0.00000 -0.00000 -0.00000 0.99916 D63 2.35137 0.00000 -0.00000 0.00001 0.00001 2.35138 D64 -0.81233 0.00000 -0.00000 0.00001 0.00001 -0.81232 D65 -1.79284 -0.00000 -0.00000 0.00001 0.00001 -1.79284 D66 1.32665 -0.00000 -0.00000 0.00001 0.00001 1.32666 D67 0.28835 -0.00000 -0.00000 0.00001 0.00001 0.28836 D68 -2.87534 -0.00000 -0.00000 0.00001 0.00001 -2.87533 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D71 3.10455 -0.00000 -0.00000 -0.00000 -0.00000 3.10455 D72 -0.02284 -0.00000 -0.00000 -0.00000 -0.00000 -0.02284 D73 2.86007 -0.00000 -0.00000 -0.00000 -0.00001 2.86007 D74 -0.28285 -0.00000 -0.00000 -0.00000 -0.00001 -0.28286 D75 -0.29639 -0.00000 -0.00000 -0.00000 -0.00001 -0.29640 D76 2.84387 -0.00000 -0.00000 -0.00000 -0.00001 2.84386 D77 3.12865 -0.00000 -0.00000 -0.00000 -0.00000 3.12865 D78 -0.03164 -0.00000 -0.00000 -0.00000 -0.00000 -0.03164 D79 -0.01162 -0.00000 -0.00000 -0.00000 -0.00000 -0.01162 D80 3.11128 -0.00000 -0.00000 -0.00000 -0.00000 3.11128 D81 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D82 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D83 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820 D84 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D96 3.14040 0.00000 -0.00000 0.00000 0.00000 3.14040 D97 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02563 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000006 0.000004 NO Predicted change in Energy=-5.738202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.944600 6.662041 2 9 0 -2.015808 10.801278 2.890770 3 9 0 2.345744 9.537574 -0.061191 4 8 0 1.107307 8.410628 4.436696 5 7 0 1.135649 11.166838 5.059072 6 7 0 2.180003 10.896484 5.867480 7 7 0 2.709463 12.546094 4.417486 8 7 0 -0.482221 7.355791 6.490057 9 7 0 3.711456 4.228852 12.043208 10 6 0 3.096591 11.747745 5.447582 11 6 0 1.470249 12.146283 4.199437 12 6 0 -0.086474 10.391517 5.136533 13 6 0 -0.045269 9.172131 4.180291 14 6 0 -1.329637 8.305970 4.364292 15 6 0 -1.301532 7.077265 3.445359 16 6 0 -1.462140 7.859049 5.796981 17 6 0 -2.194853 7.254602 8.033996 18 6 0 -0.875714 7.013210 7.768939 19 6 0 2.937655 4.701843 11.323418 20 6 0 0.107757 6.425901 8.697056 21 6 0 -0.142609 6.375355 10.074516 22 6 0 0.779791 5.807987 10.939365 23 6 0 1.975775 5.288808 10.429599 24 6 0 2.242270 5.341778 9.057274 25 6 0 1.310324 5.908225 8.200325 26 6 0 0.058547 9.665422 2.742075 27 6 0 1.172721 9.356786 1.962738 28 6 0 1.261833 9.847918 0.669268 29 6 0 0.281021 10.645957 0.102856 30 6 0 -0.835391 10.960051 0.871436 31 6 0 -0.924255 10.467947 2.162703 32 1 0 4.075238 11.798995 5.903083 33 1 0 0.787087 12.529971 3.453944 34 1 0 0.981003 7.981517 5.302113 35 1 0 -2.195644 8.925357 4.117014 36 1 0 -2.751478 7.049403 8.936281 37 1 0 -1.056470 6.797138 10.478923 38 1 0 0.584947 5.771946 12.005127 39 1 0 3.171363 4.938462 8.670648 40 1 0 1.505958 5.946948 7.135024 41 1 0 1.964462 8.741305 2.369791 42 1 0 0.393644 11.009104 -0.911517 43 1 0 -1.635852 11.580345 0.485819 44 1 0 -0.933748 11.037846 4.901432 45 1 0 -0.172726 10.050782 6.169871 46 1 0 -0.412644 6.478404 3.654121 47 1 0 -2.188539 6.461729 3.609464 48 1 0 -1.281097 7.383866 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454562 3.842765 5.507806 2.825747 0.000000 6 N 5.983033 5.145357 6.084673 3.062238 1.348069 7 N 7.641335 5.263404 5.407590 4.435014 2.188806 8 N 2.555611 5.213265 7.461663 2.802779 4.380560 9 N 9.344183 12.639836 13.287746 9.062442 10.175883 10 C 7.256648 5.793937 5.982910 4.014411 2.081751 11 C 6.585843 3.959071 5.071963 3.760736 1.345452 12 C 4.073043 2.988926 5.801831 2.416363 1.449382 13 C 4.022410 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978030 5.883042 2.440265 3.839912 15 C 3.722928 3.832236 5.625979 2.926279 5.026781 16 C 1.734530 4.172448 7.185792 2.959168 4.270186 17 C 1.717148 6.250099 9.558297 5.018090 5.937003 18 C 2.539683 6.280590 8.835222 4.121771 5.351783 19 C 8.189205 11.526033 12.383214 8.033193 9.180709 20 C 3.984725 7.574061 9.560229 4.805091 6.063659 21 C 4.697107 8.643140 10.905233 6.122879 7.053151 22 C 6.072069 9.875637 11.720677 7.011826 7.963778 23 C 6.755771 10.156475 11.324556 6.812847 8.006223 24 C 6.293484 9.271631 10.038019 5.661777 7.151332 25 C 4.977498 7.949622 9.082782 4.524173 6.127886 26 C 5.240023 2.369647 3.620210 2.355026 2.963591 27 C 6.417392 3.621397 2.346265 2.649521 3.586774 28 C 7.575367 4.072701 1.343409 4.035244 4.585395 29 C 7.800301 3.615524 2.349150 4.945868 5.056262 30 C 6.866679 2.344419 3.607334 4.794238 4.632931 31 C 5.546918 1.353764 4.062536 3.678430 3.622237 32 H 8.060453 6.868064 6.608914 4.737081 3.123005 33 H 6.736585 3.340922 4.872374 4.247038 2.134493 34 H 4.172156 4.769329 5.748815 0.974185 3.198320 35 H 2.833385 2.248353 6.201323 3.358069 4.124224 36 H 2.453231 7.153040 10.636126 6.081893 6.862636 37 H 4.418210 8.633280 11.409604 6.617687 7.298935 38 H 6.771838 10.729846 12.762304 8.032225 8.812253 39 H 7.120623 9.730690 9.903459 5.851718 7.481997 40 H 4.918029 7.347179 8.085997 3.675543 5.629739 41 H 6.583254 4.511924 2.586328 2.261893 3.715154 42 H 8.832771 4.506222 2.588272 5.988721 6.018587 43 H 7.288759 2.556385 4.508353 5.760335 5.363474 44 H 4.097105 2.295557 6.134616 3.359190 2.079397 45 H 3.530516 3.835713 6.740342 2.707856 2.047267 46 H 4.207404 4.673336 5.547141 2.579954 5.133469 47 H 3.480964 4.402050 6.595018 3.917285 5.940508 48 H 4.618740 3.530177 4.882210 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473427 6.435965 0.000000 9 N 9.216414 11.328378 7.629034 0.000000 10 C 1.319505 1.359532 5.760548 10.020683 0.000000 11 C 2.201843 1.320244 5.657552 11.368089 2.088465 12 C 2.434378 3.602291 3.347279 10.005242 3.473905 13 C 3.282048 4.362159 2.970696 10.018705 4.255713 14 C 4.613883 5.856263 2.477868 10.049938 5.710589 15 C 5.707381 6.851365 3.165286 10.352126 6.720548 16 C 4.743015 6.424459 1.301486 8.885932 6.002172 17 C 6.090687 8.070400 2.308050 7.753285 7.407918 18 C 5.294599 7.395846 1.381209 6.860332 6.601797 19 C 8.289443 10.453528 6.488479 1.157837 9.175807 20 C 5.682149 7.908246 2.466498 5.386131 6.914783 21 C 6.598052 8.843887 3.731613 4.830843 7.795096 22 C 7.319659 9.573955 4.876957 3.508105 8.414747 23 C 7.231920 9.452619 5.082731 2.596118 8.233747 24 C 6.405734 8.581846 4.250847 3.508976 7.402443 25 C 5.575055 7.767160 2.869439 4.832544 6.698383 26 C 3.972939 4.258242 4.435560 11.375901 4.570071 27 C 4.316515 4.308021 5.219141 11.591236 4.643501 28 C 5.381815 4.839929 6.567648 12.920567 5.459666 29 C 6.074519 5.303195 7.225238 13.982815 6.140641 30 C 5.835846 5.258896 6.684633 13.812724 6.084575 31 C 4.852364 4.754644 5.348542 12.571416 5.347477 32 H 2.099454 2.151859 6.391951 9.754001 1.080675 33 H 3.230116 2.150396 6.131987 12.297803 3.149647 34 H 3.202230 4.960394 1.985892 8.184145 4.322193 35 H 5.108401 6.104104 3.321248 10.944201 6.143617 36 H 6.966856 8.969671 3.350733 7.705713 8.273170 37 H 6.967410 9.163720 4.068526 5.637038 8.189677 38 H 8.153270 10.391100 5.836386 3.486782 9.220625 39 H 6.658722 8.728047 4.893580 3.488468 7.533929 40 H 5.153534 7.237553 2.520650 5.648570 6.247145 41 H 4.114011 4.384575 4.988236 10.816156 4.448954 42 H 7.011317 6.010294 8.300430 14.993485 6.949076 43 H 6.632548 5.939061 7.431595 14.704129 6.858800 44 H 3.263231 3.972657 4.035485 10.906204 4.128664 45 H 2.518330 4.195766 2.731535 9.136620 3.753641 46 H 5.580342 6.866377 2.969374 9.614857 6.580060 47 H 6.621922 7.852567 3.465354 10.532033 7.697612 48 H 6.029989 6.830436 4.170218 11.310427 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434282 2.956694 2.519006 1.506616 2.483366 17 C 7.215633 4.762435 4.811306 3.914166 4.678147 18 C 6.677823 4.354930 4.269540 3.669999 4.344971 19 C 10.407884 8.932821 8.938991 8.923504 9.256195 20 C 7.403223 5.333025 5.288322 4.936962 5.476375 21 C 8.391750 6.365248 6.524823 6.143530 6.766203 22 C 9.277788 7.445268 7.594950 7.343104 7.880552 23 C 9.278762 7.635906 7.630115 7.537702 7.919528 24 C 8.396182 6.804052 6.609796 6.600684 6.860324 25 C 7.412560 5.606940 5.352699 5.237721 5.549608 26 C 3.204914 2.506327 1.524001 2.531157 3.007155 27 C 3.587846 3.567803 2.536758 3.624013 3.676453 28 C 4.217583 4.697860 3.806900 4.769332 4.685514 29 C 4.521860 5.053483 4.347885 5.121484 5.139295 30 C 4.218852 4.367511 3.843107 4.414575 4.681708 31 C 3.563530 3.090531 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181410 6.616780 7.566029 33 H 1.081521 2.857831 3.534895 4.811594 5.839041 34 H 4.335958 2.641027 1.931134 2.514723 3.078177 35 H 4.880566 2.763628 2.165413 1.093049 2.160093 36 H 8.138725 5.719270 5.869325 4.950119 5.679203 37 H 8.627259 6.511650 6.807046 6.303959 7.043405 38 H 10.116557 8.304747 8.554910 8.274615 8.861844 39 H 8.650907 7.269063 6.959452 7.081229 7.203118 40 H 6.859351 5.126792 4.640965 4.613300 4.772132 41 H 3.896887 3.818953 2.739077 3.875389 3.820025 42 H 5.345476 6.098429 5.430804 6.173394 6.108629 43 H 4.874332 5.044108 4.688132 5.085063 5.398924 44 H 2.738728 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997291 4.197187 2.769113 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236529 5.759899 10.323072 6.779285 27 C 4.887446 7.253958 6.587899 10.602161 7.421271 28 C 6.137513 8.538921 7.937884 11.949952 8.802696 29 C 6.574840 8.974086 8.561759 12.972710 9.575967 30 C 5.854060 8.178065 7.946995 12.753233 9.093314 31 C 4.505956 6.812641 6.585396 11.492649 7.752480 32 H 6.796837 8.031584 7.134219 9.002427 7.239981 33 H 5.689143 7.595943 7.198523 11.306332 8.075356 34 H 2.495764 4.251782 3.235776 7.130277 3.835118 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735481 2.724586 4.588732 2.160623 38 H 6.862043 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775725 4.026675 2.685353 4.598117 2.150420 41 H 4.926014 7.182855 6.340640 9.870754 6.988757 42 H 7.640074 10.040857 9.639957 13.998113 10.649514 43 H 6.487424 8.717770 8.630202 13.626603 9.850527 44 H 3.344541 5.071122 4.942030 9.817056 6.063128 45 H 2.570083 3.922064 3.504006 8.052618 4.427764 46 H 2.756714 4.791874 4.175186 8.555629 5.069987 47 H 2.695438 4.495016 4.396461 9.427626 5.581921 48 H 3.437629 5.711871 5.399781 10.230788 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039260 9.088210 9.051438 7.958912 6.743587 27 C 8.741852 9.660652 9.427676 8.221719 7.128745 28 C 10.123726 11.046641 10.796261 9.572105 8.499432 29 C 10.855943 11.877906 11.756396 10.590676 9.437932 30 C 10.305147 11.424349 11.464036 10.394466 9.156290 31 C 8.941871 10.082102 10.177191 9.156396 7.889061 32 H 8.037846 8.492130 8.202416 7.416492 6.900960 33 H 9.087112 10.060648 10.124583 9.229571 8.163910 34 H 5.159272 6.045107 5.876339 4.760278 3.578634 35 H 6.797742 8.069429 8.394877 7.546078 6.169953 36 H 2.925083 4.245388 5.260857 5.279029 4.282774 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134845 8.768145 7.507090 6.515318 42 H 11.935331 12.947746 12.800228 11.615197 10.482601 43 H 11.012031 12.183270 12.308780 11.288463 10.018309 44 H 7.008960 8.169716 8.489840 7.733260 6.498582 45 H 5.362455 6.454198 6.740752 6.028601 4.845922 46 H 6.426898 7.412567 7.281950 6.126545 4.895068 47 H 6.781606 7.935099 8.076601 7.110906 5.798655 48 H 7.826551 8.927472 8.917197 7.806487 6.524538 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538765 5.469489 6.254180 7.026252 7.080648 33 H 3.040257 3.527253 3.895280 3.877551 3.430223 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064977 36 H 7.287523 8.327885 9.606344 10.008029 9.165494 37 H 8.326412 9.167688 10.531434 11.147423 10.472942 38 H 10.061828 10.679238 12.065380 12.865162 12.364985 39 H 8.196447 8.277210 9.579725 10.692831 10.636790 40 H 5.934648 6.204078 7.555340 8.545908 8.357371 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965438 4.031947 45 H 3.457133 4.471222 5.688211 6.113001 5.416577 46 H 3.348273 3.695841 4.802795 5.519162 5.292183 47 H 4.008168 4.731926 5.658277 5.991893 5.437160 48 H 2.668166 3.178422 3.940012 4.283144 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974548 4.164679 0.000000 34 H 4.434888 4.950616 4.913427 0.000000 35 H 2.795593 7.125433 4.725418 3.519429 0.000000 36 H 7.804264 8.852286 8.521390 5.292204 5.201298 37 H 9.091305 8.502430 9.252805 5.688005 6.804478 38 H 11.009242 9.259719 10.901123 7.068907 8.938569 39 H 9.471147 7.452739 9.514714 5.040326 8.089232 40 H 7.146282 6.508866 7.576498 2.788299 5.628602 41 H 3.371775 5.127280 4.112856 3.184806 4.515877 42 H 3.388295 7.785682 4.639514 6.936893 6.027647 43 H 2.134419 7.874714 3.947428 6.557148 4.532980 44 H 2.797411 5.164551 2.698690 3.628769 2.582693 45 H 4.098318 4.601372 3.800510 2.523083 3.094026 46 H 4.289816 7.314889 6.172591 2.630110 3.062831 47 H 4.443120 8.542950 6.760332 3.901385 2.515377 48 H 3.113498 7.776576 5.645933 3.730011 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305739 0.000000 38 H 4.709717 2.464663 0.000000 39 H 6.293383 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869264 10.176436 7.457816 5.543114 42 H 11.070237 12.230520 13.939301 11.678455 9.571285 43 H 9.653205 11.094002 13.090604 11.585135 9.263804 44 H 5.957502 7.007643 8.972102 8.262046 6.071107 45 H 4.828174 5.471301 7.275487 6.600957 4.537726 46 H 5.804946 6.862509 8.439998 6.354689 4.010009 47 H 5.388621 6.970189 8.868775 7.527580 5.132629 48 H 6.710728 8.106136 9.919337 8.072232 5.681521 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962649 4.503876 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524324 6.482468 6.128962 4.755612 4.375893 47 H 4.897007 6.912710 6.021865 4.917777 4.847729 48 H 3.518103 5.185992 4.624884 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116791685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3117 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 409. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000003135 -0.000001410 2 9 -0.000001062 -0.000001373 -0.000000247 3 9 0.000001264 0.000003281 0.000001050 4 8 0.000000514 0.000000948 0.000000332 5 7 -0.000002181 0.000000838 0.000001108 6 7 -0.000002321 0.000001522 0.000001213 7 7 -0.000002980 0.000002445 0.000001947 8 7 0.000000557 -0.000001152 -0.000000538 9 7 0.000001215 0.000001214 0.000000143 10 6 -0.000002859 0.000002471 0.000002047 11 6 -0.000002885 0.000001139 0.000001504 12 6 -0.000001386 -0.000000294 0.000000307 13 6 -0.000000107 0.000000065 0.000000083 14 6 0.000000642 -0.000001155 -0.000000758 15 6 0.000002080 -0.000000874 -0.000000987 16 6 0.000000529 -0.000001716 -0.000000808 17 6 0.000000132 -0.000002939 -0.000001245 18 6 0.000000532 -0.000001625 -0.000001100 19 6 0.000001251 0.000000614 0.000000089 20 6 0.000000571 -0.000001083 -0.000000640 21 6 0.000000120 -0.000001613 -0.000000807 22 6 0.000000168 -0.000001082 -0.000000524 23 6 0.000000875 0.000000123 -0.000000242 24 6 0.000001417 0.000000747 -0.000000280 25 6 0.000001195 0.000000099 -0.000000351 26 6 0.000000021 0.000000496 0.000000217 27 6 0.000000647 0.000001673 0.000000546 28 6 0.000000643 0.000002127 0.000000708 29 6 0.000000201 0.000001408 0.000000551 30 6 -0.000000358 0.000000194 0.000000184 31 6 -0.000000389 -0.000000243 -0.000000030 32 1 -0.000003051 0.000003203 0.000002337 33 1 -0.000002758 0.000000989 0.000001221 34 1 0.000000503 0.000000623 0.000000044 35 1 0.000000133 -0.000001904 -0.000000913 36 1 -0.000000050 -0.000003667 -0.000001587 37 1 -0.000000417 -0.000002596 -0.000001008 38 1 -0.000000104 -0.000001575 -0.000000633 39 1 0.000001951 0.000001640 0.000000151 40 1 0.000001628 0.000000607 -0.000000208 41 1 0.000001001 0.000002285 0.000000691 42 1 0.000000278 0.000001773 0.000000707 43 1 -0.000000775 -0.000000400 0.000000073 44 1 -0.000002024 -0.000000966 0.000000170 45 1 -0.000001646 -0.000000633 0.000000202 46 1 0.000002522 -0.000000176 -0.000000836 47 1 0.000002538 -0.000001724 -0.000001534 48 1 0.000002208 -0.000000599 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 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= -2.73D-12 DEPred=-5.74D-12 R= 4.75D-01 Trust test= 4.75D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.72348772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 -0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 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0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 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3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.275136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.944655 6.662062 2 9 0 -2.015813 10.801264 2.890758 3 9 0 2.345753 9.537571 -0.061187 4 8 0 1.107315 8.410646 4.436707 5 7 0 1.135635 11.166861 5.059064 6 7 0 2.179989 10.896523 5.867478 7 7 0 2.709442 12.546122 4.417469 8 7 0 -0.482217 7.355787 6.490060 9 7 0 3.711437 4.228785 12.043193 10 6 0 3.096572 11.747786 5.447574 11 6 0 1.470231 12.146299 4.199420 12 6 0 -0.086482 10.391531 5.136528 13 6 0 -0.045266 9.172140 4.180294 14 6 0 -1.329627 8.305969 4.364297 15 6 0 -1.301507 7.077257 3.445375 16 6 0 -1.462131 7.859062 5.796989 17 6 0 -2.194838 7.254650 8.034015 18 6 0 -0.875706 7.013225 7.768948 19 6 0 2.937640 4.701789 11.323407 20 6 0 0.107759 6.425899 8.697060 21 6 0 -0.142606 6.375348 10.074520 22 6 0 0.779789 5.807963 10.939364 23 6 0 1.975766 5.288772 10.429593 24 6 0 2.242259 5.341747 9.057268 25 6 0 1.310318 5.908210 8.200324 26 6 0 0.058550 9.665422 2.742074 27 6 0 1.172727 9.356788 1.962741 28 6 0 1.261839 9.847912 0.669268 29 6 0 0.281021 10.645940 0.102849 30 6 0 -0.835394 10.960032 0.871425 31 6 0 -0.924257 10.467936 2.162695 32 1 0 4.075217 11.799048 5.903078 33 1 0 0.787069 12.529975 3.453921 34 1 0 0.981006 7.981530 5.302120 35 1 0 -2.195638 8.925347 4.117009 36 1 0 -2.751459 7.049471 8.936307 37 1 0 -1.056460 6.797139 10.478931 38 1 0 0.584945 5.771916 12.005126 39 1 0 3.171346 4.938422 8.670638 40 1 0 1.505951 5.946937 7.135023 41 1 0 1.964472 8.741315 2.369799 42 1 0 0.393644 11.009082 -0.911527 43 1 0 -1.635859 11.580318 0.485802 44 1 0 -0.933760 11.037851 4.901423 45 1 0 -0.172732 10.050801 6.169867 46 1 0 -0.412617 6.478404 3.654149 47 1 0 -2.188511 6.461716 3.609481 48 1 0 -1.281067 7.383847 2.397183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824967 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662367 4.225984 4.799452 0.000000 5 N 5.454528 3.842764 5.507807 2.825747 0.000000 6 N 5.983000 5.145356 6.084677 3.062240 1.348069 7 N 7.641300 5.263402 5.407588 4.435013 2.188806 8 N 2.555611 5.213272 7.461665 2.802785 4.380580 9 N 9.344183 12.639855 13.287751 9.062453 10.175938 10 C 7.256614 5.793935 5.982912 4.014411 2.081751 11 C 6.585808 3.959068 5.071960 3.760733 1.345452 12 C 4.073009 2.988926 5.801832 2.416362 1.449382 13 C 4.022396 2.863565 4.882691 1.405013 2.479048 14 C 2.842273 2.978030 5.883041 2.440264 3.839912 15 C 3.722950 3.832240 5.625979 2.926276 5.026780 16 C 1.734530 4.172445 7.185792 2.959167 4.270183 17 C 1.717148 6.250090 9.558295 5.018085 5.936985 18 C 2.539682 6.280591 8.835222 4.121771 5.351791 19 C 8.189206 11.526051 12.383219 8.033203 9.180761 20 C 3.984725 7.574068 9.560231 4.805095 6.063684 21 C 4.697106 8.643152 10.905235 6.122882 7.053177 22 C 6.072068 9.875652 11.720681 7.011832 7.963815 23 C 6.755771 10.156491 11.324560 6.812855 8.006269 24 C 6.293484 9.271642 10.038022 5.661787 7.151378 25 C 4.977498 7.949630 9.082783 4.524181 6.127923 26 C 5.240012 2.369647 3.620210 2.355027 2.963591 27 C 6.417385 3.621397 2.346265 2.649523 3.586775 28 C 7.575361 4.072701 1.343409 4.035245 4.585396 29 C 7.800292 3.615524 2.349150 4.945869 5.056262 30 C 6.866667 2.344419 3.607334 4.794238 4.632931 31 C 5.546904 1.353765 4.062536 3.678431 3.622237 32 H 8.060419 6.868063 6.608917 4.737083 3.123005 33 H 6.736551 3.340919 4.872367 4.247034 2.134494 34 H 4.172146 4.769329 5.748815 0.974185 3.198331 35 H 2.833382 2.248353 6.201321 3.358069 4.124226 36 H 2.453231 7.153027 10.636124 6.081887 6.862611 37 H 4.418210 8.633293 11.409607 6.617689 7.298954 38 H 6.771837 10.729864 12.762308 8.032231 8.812291 39 H 7.120624 9.730701 9.903461 5.851729 7.482047 40 H 4.918030 7.347183 8.085998 3.675552 5.629773 41 H 6.583250 4.511924 2.586328 2.261894 3.715156 42 H 8.832763 4.506222 2.588272 5.988722 6.018587 43 H 7.288745 2.556385 4.508353 5.760336 5.363473 44 H 4.097066 2.295557 6.134619 3.359190 2.079397 45 H 3.530479 3.835714 6.740342 2.707854 2.047266 46 H 4.207424 4.673342 5.547147 2.579952 5.133469 47 H 3.480999 4.402052 6.595016 3.917283 5.940507 48 H 4.618760 3.530185 4.882206 3.304292 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473451 6.435985 0.000000 9 N 9.216481 11.328450 7.629034 0.000000 10 C 1.319505 1.359532 5.760570 10.020760 0.000000 11 C 2.201843 1.320245 5.657570 11.368149 2.088464 12 C 2.434378 3.602291 3.347297 10.005281 3.473904 13 C 3.282049 4.362158 2.970705 10.018720 4.255714 14 C 4.613884 5.856262 2.477866 10.049936 5.710590 15 C 5.707381 6.851362 3.165268 10.352095 6.720547 16 C 4.743014 6.424456 1.301486 8.885932 6.002170 17 C 6.090668 8.070381 2.308050 7.753286 7.407899 18 C 5.294607 7.395854 1.381209 6.860332 6.601806 19 C 8.289507 10.453593 6.488479 1.157837 9.175878 20 C 5.682178 7.908273 2.466497 5.386131 6.914813 21 C 6.598082 8.843917 3.731615 4.830843 7.795127 22 C 7.319702 9.574000 4.876959 3.508105 8.414793 23 C 7.231976 9.452674 5.082731 2.596118 8.233808 24 C 6.405793 8.581901 4.250845 3.508977 7.402505 25 C 5.575102 7.767201 2.869436 4.832544 6.698432 26 C 3.972941 4.258240 4.435566 11.375914 4.570071 27 C 4.316518 4.308020 5.219144 11.591246 4.643503 28 C 5.381818 4.839927 6.567651 12.920576 5.459668 29 C 6.074521 5.303193 7.225241 13.982827 6.140641 30 C 5.835847 5.258894 6.684637 13.812739 6.084575 31 C 4.852364 4.754642 5.348547 12.571432 5.347477 32 H 2.099455 2.151859 6.391974 9.754088 1.080675 33 H 3.230116 2.150396 6.132003 12.297857 3.149647 34 H 3.202245 4.960403 1.985895 8.184156 4.322206 35 H 5.108404 6.104105 3.321251 10.944206 6.143619 36 H 6.966829 8.969644 3.350734 7.705714 8.273143 37 H 6.967429 9.163742 4.068530 5.637038 8.189697 38 H 8.153311 10.391145 5.836389 3.486783 9.220671 39 H 6.658788 8.728110 4.893577 3.488468 7.534001 40 H 5.153581 7.237592 2.520644 5.648571 6.247192 41 H 4.114015 4.384573 4.988239 10.816162 4.448957 42 H 7.011319 6.010291 8.300433 14.993496 6.949077 43 H 6.632549 5.939058 7.431599 14.704146 6.858799 44 H 3.263230 3.972658 4.035500 10.906243 4.128664 45 H 2.518329 4.195766 2.731557 9.136662 3.753640 46 H 5.580341 6.866376 2.969350 9.614815 6.580059 47 H 6.621922 7.852565 3.465334 10.531993 7.697612 48 H 6.029987 6.830432 4.170203 11.310395 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755473 2.547806 1.560030 0.000000 15 C 5.826346 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956691 2.519005 1.506616 2.483366 17 C 7.215614 4.762418 4.811299 3.914166 4.678154 18 C 6.677829 4.354935 4.269542 3.669998 4.344962 19 C 10.407939 8.932858 8.939006 8.923502 9.256165 20 C 7.403247 5.333043 5.288329 4.936960 5.476357 21 C 8.391777 6.365269 6.524832 6.143531 6.766188 22 C 9.277826 7.445296 7.594961 7.343105 7.880531 23 C 9.278809 7.635938 7.630128 7.537700 7.919501 24 C 8.396228 6.804084 6.609808 6.600679 6.860293 25 C 7.412595 5.606965 5.352708 5.237716 5.549580 26 C 3.204911 2.506327 1.524001 2.531157 3.007156 27 C 3.587843 3.567804 2.536758 3.624013 3.676453 28 C 4.217580 4.697861 3.806900 4.769331 4.685514 29 C 4.521857 5.053484 4.347885 5.121483 5.139298 30 C 4.218849 4.367512 3.843107 4.414574 4.681712 31 C 3.563527 3.090531 2.553902 3.112149 3.644762 32 H 3.131930 4.459647 5.181411 6.616781 7.566029 33 H 1.081521 2.857832 3.534892 4.811592 5.839038 34 H 4.335965 2.641033 1.931135 2.514717 3.078162 35 H 4.880566 2.763630 2.165413 1.093049 2.160093 36 H 8.138700 5.719248 5.869316 4.950119 5.679214 37 H 8.627279 6.511666 6.807054 6.303963 7.043396 38 H 10.116597 8.304775 8.554922 8.274617 8.861825 39 H 8.650958 7.269097 6.959464 7.081222 7.203083 40 H 6.859382 5.126815 4.640973 4.613292 4.772101 41 H 3.896884 3.818954 2.739078 3.875389 3.820023 42 H 5.345473 6.098430 5.430804 6.173394 6.108632 43 H 4.874330 5.044109 4.688132 5.085062 5.398928 44 H 2.738730 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178691 2.764585 4.187954 46 H 5.997289 4.197186 2.769113 2.164535 1.091942 47 H 6.785935 4.711034 3.502246 2.169953 1.092060 48 H 5.787802 4.239953 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721348 1.400941 22 C 5.973042 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539747 4.939036 3.765012 2.455298 2.420997 25 C 4.155516 3.758547 2.487136 3.722536 1.400320 26 C 3.861077 6.236523 5.759900 10.323085 6.779291 27 C 4.887446 7.253954 6.587899 10.602169 7.421275 28 C 6.137512 8.538918 7.937884 11.949961 8.802699 29 C 6.574839 8.974081 8.561759 12.972720 9.575971 30 C 5.854058 8.178059 7.946995 12.753247 9.093319 31 C 4.505954 6.812634 6.585397 11.492664 7.752486 32 H 6.796836 8.031565 7.134229 9.002507 7.240013 33 H 5.689139 7.595926 7.198529 11.306382 8.075377 34 H 2.495760 4.251775 3.235774 7.130288 3.835122 35 H 2.120691 4.258424 4.328406 9.804140 5.703486 36 H 3.489000 1.079841 2.209636 6.601189 2.936190 37 H 4.817970 2.735477 2.724587 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185233 5.879296 4.636430 2.673537 3.405709 40 H 3.775721 4.026678 2.685353 4.598118 2.150419 41 H 4.926014 7.182853 6.340640 9.870761 6.988760 42 H 7.640073 10.040852 9.639957 13.998123 10.649517 43 H 6.487422 8.717763 8.630202 13.626618 9.850532 44 H 3.344536 5.071101 4.942033 9.817092 6.063145 45 H 2.570080 3.922043 3.504012 8.052658 4.427786 46 H 2.756712 4.791878 4.175172 8.555589 5.069961 47 H 2.695440 4.495030 4.396452 9.427589 5.581899 48 H 3.437629 5.711878 5.399773 10.230758 6.521883 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039267 9.088220 9.051449 7.958921 6.743593 27 C 8.741856 9.660659 9.427683 8.221725 7.128749 28 C 10.123731 11.046648 10.796267 9.572110 8.499435 29 C 10.855950 11.877915 11.756405 10.590682 9.437936 30 C 10.305156 11.424361 11.464047 10.394474 9.156295 31 C 8.941881 10.082115 10.177203 9.156406 7.889067 32 H 8.037878 8.492181 8.202483 7.416562 6.901013 33 H 9.087138 10.060684 10.124625 9.229610 8.163939 34 H 5.159276 6.045114 5.876348 4.760288 3.578643 35 H 6.797749 8.069436 8.394880 7.546078 6.169952 36 H 2.925079 4.245385 5.260857 5.279032 4.282778 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156413 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330685 9.134849 8.768150 7.507094 6.515322 42 H 11.935337 12.947755 12.800236 11.615202 10.482604 43 H 11.012041 12.183284 12.308792 11.288472 10.018314 44 H 7.008980 8.169744 8.489872 7.733289 6.498604 45 H 5.362479 6.454229 6.740788 6.028636 4.845952 46 H 6.426873 7.412536 7.281912 6.126504 4.895032 47 H 6.781587 7.935074 8.076567 7.110868 5.798622 48 H 7.826537 8.927452 8.917170 7.806455 6.524510 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469492 6.254182 7.026253 7.080649 33 H 3.040252 3.527247 3.895274 3.877544 3.430217 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021554 4.969123 5.020733 4.064974 36 H 7.287515 8.327880 9.606340 10.008023 9.165485 37 H 8.326419 9.167692 10.531439 11.147431 10.472952 38 H 10.061839 10.679246 12.065388 12.865173 12.364999 39 H 8.196456 8.277217 9.579730 10.692836 10.636798 40 H 5.934652 6.204081 7.555341 8.545908 8.357372 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744272 3.987370 4.914035 4.965440 4.031949 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348278 3.695845 4.802801 5.519169 5.292191 47 H 4.008168 4.731925 5.658276 5.991893 5.437161 48 H 2.668165 3.178418 3.940009 4.283146 3.913522 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974543 4.164679 0.000000 34 H 4.434888 4.950630 4.913432 0.000000 35 H 2.795591 7.125436 4.725417 3.519425 0.000000 36 H 7.804255 8.852258 8.521366 5.292197 5.201297 37 H 9.091315 8.502450 9.252826 5.688007 6.804488 38 H 11.009256 9.259768 10.901162 7.068913 8.938577 39 H 9.471156 7.452822 9.514757 5.040337 8.089229 40 H 7.146284 6.508919 7.576523 2.788309 5.628597 41 H 3.371775 5.127284 4.112851 3.184806 4.515875 42 H 3.388295 7.785683 4.639507 6.936892 6.027644 43 H 2.134419 7.874713 3.947424 6.557147 4.532977 44 H 2.797414 5.164551 2.698694 3.628773 2.582695 45 H 4.098319 4.601371 3.800512 2.523089 3.094031 46 H 4.289822 7.314889 6.172589 2.630092 3.062831 47 H 4.443121 8.542950 6.760328 3.901372 2.515375 48 H 3.113503 7.776573 5.645929 3.729995 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305728 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293388 4.959748 4.301511 0.000000 40 H 4.752446 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869266 10.176441 7.457822 5.543117 42 H 11.070231 12.230527 13.939311 11.678459 9.571285 43 H 9.653195 11.094014 13.090620 11.585143 9.263805 44 H 5.957475 7.007660 8.972131 8.262077 6.071126 45 H 4.828147 5.471318 7.275518 6.600994 4.537752 46 H 5.804955 6.862491 8.439969 6.354644 4.009968 47 H 5.388641 6.970180 8.868751 7.527536 5.132592 48 H 6.710738 8.106130 9.919319 8.072195 5.681488 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481400 5.962651 4.503878 0.000000 45 H 4.552242 7.168349 6.065374 1.778310 0.000000 46 H 3.524326 6.482475 6.128970 4.755612 4.375889 47 H 4.897004 6.912710 6.021866 4.917777 4.847729 48 H 3.518095 5.185994 4.624891 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360634 0.0722586 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9112482828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000049 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1360 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000156 -0.000003342 -0.000001482 2 9 -0.000000944 -0.000001391 -0.000000324 3 9 0.000001245 0.000003248 0.000001046 4 8 0.000000526 0.000000988 0.000000217 5 7 -0.000002257 0.000000794 0.000000977 6 7 -0.000002082 0.000001453 0.000001494 7 7 -0.000003276 0.000002169 0.000002121 8 7 0.000000702 -0.000000843 -0.000000732 9 7 0.000001258 0.000001203 0.000000155 10 6 -0.000002838 0.000002557 0.000001799 11 6 -0.000002575 0.000001603 0.000001350 12 6 -0.000001547 -0.000000322 0.000000289 13 6 -0.000000173 -0.000000026 -0.000000041 14 6 0.000000618 -0.000001059 -0.000000630 15 6 0.000002033 -0.000000925 -0.000001020 16 6 0.000000289 -0.000001647 -0.000001052 17 6 0.000000022 -0.000002940 -0.000001374 18 6 0.000000367 -0.000001773 -0.000000621 19 6 0.000000982 0.000000793 -0.000000131 20 6 0.000000606 -0.000001087 -0.000000571 21 6 0.000000082 -0.000001703 -0.000000779 22 6 0.000000395 -0.000001111 -0.000000611 23 6 0.000000983 0.000000083 -0.000000235 24 6 0.000001423 0.000000670 0.000000052 25 6 0.000001283 0.000000126 -0.000000309 26 6 0.000000044 0.000000542 0.000000149 27 6 0.000000596 0.000001699 0.000000554 28 6 0.000000729 0.000002102 0.000000761 29 6 0.000000212 0.000001388 0.000000529 30 6 -0.000000398 0.000000219 0.000000262 31 6 -0.000000491 -0.000000203 0.000000130 32 1 -0.000003110 0.000003147 0.000002327 33 1 -0.000002773 0.000000919 0.000001284 34 1 0.000000593 0.000000559 0.000000169 35 1 0.000000197 -0.000001882 -0.000000856 36 1 -0.000000005 -0.000003667 -0.000001622 37 1 -0.000000407 -0.000002587 -0.000001018 38 1 -0.000000109 -0.000001547 -0.000000650 39 1 0.000001905 0.000001653 0.000000134 40 1 0.000001620 0.000000582 -0.000000297 41 1 0.000001015 0.000002260 0.000000691 42 1 0.000000286 0.000001785 0.000000674 43 1 -0.000000767 -0.000000384 0.000000066 44 1 -0.000002030 -0.000000949 0.000000152 45 1 -0.000001639 -0.000000649 0.000000284 46 1 0.000002516 -0.000000183 -0.000000851 47 1 0.000002552 -0.000001724 -0.000001537 48 1 0.000002190 -0.000000598 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001383 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 0.000000052 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.27D-11 DEPred=-1.28D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.46993148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90322 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 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0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 -0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 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0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 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 0.000032 0.000004 NO Predicted change in Energy=-1.666117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944593 6.662038 2 9 0 -2.015805 10.801283 2.890775 3 9 0 2.345739 9.537572 -0.061195 4 8 0 1.107307 8.410625 4.436693 5 7 0 1.135654 11.166834 5.059071 6 7 0 2.180009 10.896477 5.867476 7 7 0 2.709469 12.546088 4.417484 8 7 0 -0.482222 7.355792 6.490057 9 7 0 3.711459 4.228864 12.043213 10 6 0 3.096597 11.747738 5.447578 11 6 0 1.470253 12.146280 4.199438 12 6 0 -0.086471 10.391515 5.136533 13 6 0 -0.045269 9.172130 4.180291 14 6 0 -1.329638 8.305970 4.364292 15 6 0 -1.301535 7.077266 3.445358 16 6 0 -1.462141 7.859048 5.796980 17 6 0 -2.194856 7.254595 8.033993 18 6 0 -0.875715 7.013208 7.768939 19 6 0 2.937657 4.701852 11.323421 20 6 0 0.107756 6.425902 8.697056 21 6 0 -0.142615 6.375346 10.074515 22 6 0 0.779786 5.807982 10.939365 23 6 0 1.975776 5.288814 10.429601 24 6 0 2.242276 5.341792 9.057277 25 6 0 1.310329 5.908236 8.200327 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172718 9.356784 1.962736 28 6 0 1.261830 9.847918 0.669267 29 6 0 0.281019 10.645960 0.102857 30 6 0 -0.835392 10.960056 0.871439 31 6 0 -0.924254 10.467951 2.162706 32 1 0 4.075246 11.798985 5.903077 33 1 0 0.787090 12.529970 3.453947 34 1 0 0.981002 7.981513 5.302111 35 1 0 -2.195644 8.925359 4.117014 36 1 0 -2.751482 7.049394 8.936277 37 1 0 -1.056480 6.797121 10.478921 38 1 0 0.584937 5.771933 12.005126 39 1 0 3.171373 4.938485 8.670653 40 1 0 1.505967 5.946966 7.135028 41 1 0 1.964458 8.741301 2.369787 42 1 0 0.393641 11.009108 -0.911516 43 1 0 -1.635851 11.580353 0.485823 44 1 0 -0.933744 11.037846 4.901434 45 1 0 -0.172722 10.050779 6.169871 46 1 0 -0.412648 6.478404 3.654119 47 1 0 -2.188543 6.461731 3.609464 48 1 0 -1.281101 7.383867 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454569 3.842763 5.507806 2.825747 0.000000 6 N 5.983041 5.145355 6.084672 3.062237 1.348069 7 N 7.641341 5.263402 5.407591 4.435014 2.188806 8 N 2.555611 5.213264 7.461664 2.802780 4.380557 9 N 9.344183 12.639833 13.287748 9.062443 10.175875 10 C 7.256655 5.793934 5.982909 4.014410 2.081751 11 C 6.585849 3.959068 5.071965 3.760737 1.345452 12 C 4.073048 2.988925 5.801831 2.416363 1.449382 13 C 4.022412 2.863565 4.882691 1.405014 2.479048 14 C 2.842272 2.978031 5.883041 2.440265 3.839911 15 C 3.722924 3.832238 5.625978 2.926279 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270186 17 C 1.717148 6.250100 9.558298 5.018092 5.937008 18 C 2.539683 6.280589 8.835224 4.121772 5.351784 19 C 8.189206 11.526030 12.383216 8.033193 9.180702 20 C 3.984725 7.574060 9.560231 4.805093 6.063658 21 C 4.697107 8.643141 10.905237 6.122883 7.053155 22 C 6.072069 9.875637 11.720681 7.011830 7.963780 23 C 6.755771 10.156473 11.324558 6.812847 8.006217 24 C 6.293485 9.271627 10.038018 5.661774 7.151320 25 C 4.977499 7.949618 9.082781 4.524169 6.127875 26 C 5.240025 2.369646 3.620210 2.355026 2.963590 27 C 6.417392 3.621397 2.346265 2.649521 3.586774 28 C 7.575367 4.072701 1.343409 4.035244 4.585394 29 C 7.800301 3.615524 2.349150 4.945868 5.056261 30 C 6.866680 2.344419 3.607334 4.794238 4.632930 31 C 5.546919 1.353764 4.062536 3.678430 3.622236 32 H 8.060460 6.868062 6.608913 4.737080 3.123005 33 H 6.736590 3.340919 4.872377 4.247039 2.134494 34 H 4.172158 4.769329 5.748815 0.974185 3.198320 35 H 2.833385 2.248354 6.201322 3.358069 4.124224 36 H 2.453231 7.153041 10.636127 6.081895 6.862642 37 H 4.418210 8.633283 11.409610 6.617694 7.298946 38 H 6.771838 10.729847 12.762310 8.032231 8.812259 39 H 7.120624 9.730684 9.903456 5.851712 7.481979 40 H 4.918030 7.347174 8.085993 3.675534 5.629720 41 H 6.583255 4.511924 2.586328 2.261893 3.715155 42 H 8.832771 4.506222 2.588272 5.988721 6.018586 43 H 7.288760 2.556385 4.508353 5.760335 5.363472 44 H 4.097112 2.295554 6.134616 3.359190 2.079397 45 H 3.530523 3.835712 6.740342 2.707856 2.047267 46 H 4.207400 4.673338 5.547140 2.579954 5.133469 47 H 3.480957 4.402052 6.595016 3.917284 5.940508 48 H 4.618737 3.530180 4.882209 3.304298 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435963 0.000000 9 N 9.216405 11.328369 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020674 0.000000 11 C 2.201843 1.320244 5.657550 11.368082 2.088465 12 C 2.434379 3.602291 3.347276 10.005237 3.473905 13 C 3.282047 4.362159 2.970696 10.018704 4.255713 14 C 4.613882 5.856262 2.477868 10.049939 5.710589 15 C 5.707379 6.851364 3.165288 10.352131 6.720547 16 C 4.743016 6.424459 1.301486 8.885932 6.002173 17 C 6.090693 8.070405 2.308050 7.753286 7.407924 18 C 5.294600 7.395847 1.381209 6.860332 6.601799 19 C 8.289436 10.453520 6.488480 1.157837 9.175799 20 C 5.682147 7.908244 2.466498 5.386131 6.914782 21 C 6.598059 8.843893 3.731614 4.830843 7.795103 22 C 7.319663 9.573959 4.876958 3.508104 8.414751 23 C 7.231914 9.452613 5.082731 2.596118 8.233741 24 C 6.405719 8.581832 4.250847 3.508976 7.402427 25 C 5.575041 7.767147 2.869439 4.832544 6.698370 26 C 3.972938 4.258241 4.435560 11.375900 4.570070 27 C 4.316514 4.308022 5.219142 11.591238 4.643501 28 C 5.381813 4.839929 6.567649 12.920569 5.459665 29 C 6.074517 5.303194 7.225238 13.982816 6.140639 30 C 5.835844 5.258894 6.684633 13.812723 6.084573 31 C 4.852362 4.754642 5.348542 12.571414 5.347475 32 H 2.099454 2.151859 6.391949 9.753991 1.080675 33 H 3.230116 2.150396 6.131985 12.297796 3.149647 34 H 3.202229 4.960393 1.985892 8.184145 4.322192 35 H 5.108401 6.104104 3.321248 10.944202 6.143617 36 H 6.966863 8.969678 3.350733 7.705715 8.273178 37 H 6.967425 9.163734 4.068528 5.637038 8.189693 38 H 8.153278 10.391108 5.836387 3.486782 9.220635 39 H 6.658699 8.728025 4.893580 3.488468 7.533905 40 H 5.153511 7.237532 2.520649 5.648570 6.247123 41 H 4.114010 4.384577 4.988237 10.816158 4.448955 42 H 7.011315 6.010292 8.300430 14.993486 6.949074 43 H 6.632546 5.939057 7.431595 14.704127 6.858797 44 H 3.263231 3.972656 4.035482 10.906197 4.128664 45 H 2.518331 4.195766 2.731532 9.136613 3.753641 46 H 5.580340 6.866377 2.969377 9.614863 6.580059 47 H 6.621921 7.852567 3.465356 10.532038 7.697612 48 H 6.029987 6.830435 4.170220 11.310432 6.892939 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483366 17 C 7.215637 4.762439 4.811308 3.914166 4.678145 18 C 6.677824 4.354931 4.269541 3.670000 4.344971 19 C 10.407878 8.932816 8.938990 8.923505 9.256199 20 C 7.403222 5.333023 5.288322 4.936963 5.476377 21 C 8.391755 6.365251 6.524826 6.143531 6.766203 22 C 9.277790 7.445269 7.594952 7.343106 7.880553 23 C 9.278757 7.635901 7.630115 7.537703 7.919532 24 C 8.396171 6.804043 6.609792 6.600684 6.860329 25 C 7.412549 5.606931 5.352695 5.237721 5.549612 26 C 3.204915 2.506326 1.524001 2.531157 3.007155 27 C 3.587848 3.567803 2.536758 3.624013 3.676452 28 C 4.217584 4.697860 3.806900 4.769331 4.685513 29 C 4.521860 5.053483 4.347885 5.121484 5.139296 30 C 4.218851 4.367510 3.843107 4.414575 4.681709 31 C 3.563528 3.090530 2.553902 3.112150 3.644760 32 H 3.131930 4.459647 5.181409 6.616780 7.566028 33 H 1.081521 2.857831 3.534896 4.811594 5.839042 34 H 4.335958 2.641027 1.931134 2.514723 3.078176 35 H 4.880566 2.763628 2.165413 1.093049 2.160093 36 H 8.138731 5.719275 5.869327 4.950119 5.679200 37 H 8.627270 6.511658 6.807052 6.303961 7.043404 38 H 10.116563 8.304751 8.554913 8.274617 8.861845 39 H 8.650889 7.269050 6.959446 7.081229 7.203124 40 H 6.859333 5.126778 4.640957 4.613299 4.772139 41 H 3.896889 3.818954 2.739077 3.875388 3.820023 42 H 5.345476 6.098429 5.430804 6.173394 6.108629 43 H 4.874330 5.044107 4.688132 5.085063 5.398926 44 H 2.738727 1.091277 2.188682 2.812187 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187955 46 H 5.997291 4.197187 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535430 1.474295 4.228295 0.000000 21 C 4.715912 3.024649 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539750 4.939035 3.765012 2.455297 2.420997 25 C 4.155519 3.758546 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759900 10.323072 6.779286 27 C 4.887446 7.253959 6.587900 10.602162 7.421273 28 C 6.137513 8.538922 7.937885 11.949954 8.802697 29 C 6.574840 8.974087 8.561760 12.972710 9.575968 30 C 5.854060 8.178066 7.946995 12.753232 9.093314 31 C 4.505956 6.812642 6.585397 11.492648 7.752479 32 H 6.796838 8.031591 7.134221 9.002418 7.239980 33 H 5.689144 7.595947 7.198524 11.306326 8.075354 34 H 2.495765 4.251784 3.235778 7.130278 3.835119 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817968 2.735480 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775725 4.026676 2.685354 4.598117 2.150420 41 H 4.926014 7.182856 6.340642 9.870757 6.988759 42 H 7.640074 10.040858 9.639957 13.998114 10.649515 43 H 6.487424 8.717771 8.630202 13.626602 9.850526 44 H 3.344542 5.071126 4.942030 9.817050 6.063126 45 H 2.570084 3.922068 3.504006 8.052612 4.427761 46 H 2.756713 4.791872 4.175187 8.555635 5.069989 47 H 2.695437 4.495012 4.396461 9.427631 5.581923 48 H 3.437629 5.711869 5.399781 10.230792 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039263 9.088212 9.051438 7.958910 6.743584 27 C 8.741856 9.660656 9.427677 8.221718 7.128743 28 C 10.123730 11.046645 10.796262 9.572104 8.499430 29 C 10.855946 11.877908 11.756397 10.590674 9.437931 30 C 10.305149 11.424351 11.464036 10.394464 9.156288 31 C 8.941873 10.082104 10.177190 9.156393 7.889058 32 H 8.037854 8.492136 8.202409 7.416475 6.900945 33 H 9.087116 10.060650 10.124578 9.229561 8.163901 34 H 5.159277 6.045111 5.876340 4.760275 3.578630 35 H 6.797743 8.069430 8.394877 7.546078 6.169953 36 H 2.925083 4.245388 5.260858 5.279031 4.282776 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330687 9.134850 8.768147 7.507089 6.515316 42 H 11.935334 12.947749 12.800229 11.615196 10.482600 43 H 11.012032 12.183271 12.308779 11.288460 10.018306 44 H 7.008962 8.169717 8.489835 7.733251 6.498573 45 H 5.362458 6.454198 6.740746 6.028590 4.845911 46 H 6.426899 7.412569 7.281954 6.126552 4.895075 47 H 6.781605 7.935100 8.076606 7.110914 5.798662 48 H 7.826552 8.927474 8.917201 7.806491 6.524542 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469488 6.254178 7.026249 7.080645 33 H 3.040258 3.527255 3.895283 3.877552 3.430222 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021555 4.969125 5.020735 4.064977 36 H 7.287524 8.327886 9.606345 10.008030 9.165495 37 H 8.326417 9.167694 10.531440 11.147428 10.472946 38 H 10.061832 10.679244 12.065386 12.865166 12.364988 39 H 8.196442 8.277206 9.579722 10.692827 10.636786 40 H 5.934643 6.204073 7.555335 8.545904 8.357366 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031945 45 H 3.457133 4.471222 5.688210 6.113001 5.416576 46 H 3.348273 3.695840 4.802795 5.519162 5.292185 47 H 4.008168 4.731925 5.658276 5.991894 5.437161 48 H 2.668166 3.178421 3.940011 4.283145 3.913519 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974547 4.164679 0.000000 34 H 4.434888 4.950615 4.913428 0.000000 35 H 2.795593 7.125433 4.725418 3.519429 0.000000 36 H 7.804265 8.852295 8.521394 5.292207 5.201298 37 H 9.091309 8.502447 9.252814 5.688012 6.804480 38 H 11.009245 9.259730 10.901128 7.068912 8.938570 39 H 9.471142 7.452712 9.514698 5.040320 8.089231 40 H 7.146276 6.508842 7.576483 2.788289 5.628602 41 H 3.371775 5.127280 4.112860 3.184806 4.515876 42 H 3.388295 7.785679 4.639514 6.936893 6.027647 43 H 2.134419 7.874710 3.947426 6.557148 4.532980 44 H 2.797410 5.164552 2.698689 3.628768 2.582693 45 H 4.098317 4.601373 3.800510 2.523083 3.094027 46 H 4.289817 7.314888 6.172592 2.630110 3.062831 47 H 4.443121 8.542949 6.760333 3.901385 2.515377 48 H 3.113500 7.776574 5.645934 3.730011 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305736 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293385 4.959748 4.301510 0.000000 40 H 4.752443 4.297734 4.959515 2.479668 0.000000 41 H 8.259627 8.869271 10.176443 7.457813 5.543108 42 H 11.070238 12.230525 13.939305 11.678451 9.571281 43 H 9.653206 11.094006 13.090606 11.585130 9.263800 44 H 5.957506 7.007651 8.972105 8.262033 6.071094 45 H 4.828179 5.471310 7.275491 6.600942 4.537709 46 H 5.804944 6.862508 8.440000 6.354697 4.010017 47 H 5.388617 6.970185 8.868774 7.527590 5.132639 48 H 6.710726 8.106136 9.919338 8.072238 5.681526 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503874 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524322 6.482469 6.128964 4.755612 4.375892 47 H 4.897005 6.912710 6.021867 4.917777 4.847729 48 H 3.518100 5.185993 4.624887 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117045534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000048 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2287 269. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000047 -0.000003117 -0.000001406 2 9 -0.000001120 -0.000001361 -0.000000273 3 9 0.000001266 0.000003285 0.000001051 4 8 0.000000392 0.000000882 0.000000411 5 7 -0.000002259 0.000000978 0.000000957 6 7 -0.000002367 0.000001648 0.000001471 7 7 -0.000003224 0.000002663 0.000001961 8 7 0.000000594 -0.000001137 -0.000000761 9 7 0.000001272 0.000001137 0.000000162 10 6 -0.000002724 0.000002178 0.000001934 11 6 -0.000002753 0.000001053 0.000001374 12 6 -0.000001466 -0.000000326 0.000000386 13 6 -0.000000003 0.000000090 0.000000105 14 6 0.000000661 -0.000001268 -0.000000701 15 6 0.000002094 -0.000000906 -0.000001046 16 6 0.000000521 -0.000001702 -0.000000681 17 6 0.000000069 -0.000002881 -0.000001238 18 6 0.000000508 -0.000001608 -0.000001116 19 6 0.000000864 0.000000879 -0.000000229 20 6 0.000000605 -0.000001071 -0.000000701 21 6 0.000000126 -0.000001631 -0.000000640 22 6 0.000000421 -0.000001179 -0.000000581 23 6 0.000000996 0.000000044 -0.000000066 24 6 0.000001351 0.000000733 -0.000000070 25 6 0.000001352 0.000000035 -0.000000391 26 6 0.000000108 0.000000457 0.000000188 27 6 0.000000571 0.000001705 0.000000596 28 6 0.000000631 0.000002125 0.000000697 29 6 0.000000180 0.000001417 0.000000568 30 6 -0.000000363 0.000000194 0.000000155 31 6 -0.000000277 -0.000000322 -0.000000029 32 1 -0.000003025 0.000003221 0.000002372 33 1 -0.000002691 0.000000942 0.000001299 34 1 0.000000530 0.000000709 -0.000000033 35 1 0.000000146 -0.000001913 -0.000000893 36 1 -0.000000070 -0.000003692 -0.000001533 37 1 -0.000000460 -0.000002551 -0.000001008 38 1 -0.000000125 -0.000001533 -0.000000698 39 1 0.000001895 0.000001630 0.000000112 40 1 0.000001599 0.000000593 -0.000000217 41 1 0.000000993 0.000002313 0.000000691 42 1 0.000000274 0.000001764 0.000000708 43 1 -0.000000791 -0.000000406 0.000000058 44 1 -0.000001940 -0.000000991 0.000000229 45 1 -0.000001636 -0.000000596 0.000000154 46 1 0.000002479 -0.000000146 -0.000000851 47 1 0.000002539 -0.000001727 -0.000001540 48 1 0.000002208 -0.000000610 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000076 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= -2.77D-11 DEPred=-1.67D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.31311865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 -0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 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-0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000056 0.000004 NO Predicted change in Energy=-4.956557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.944691 6.662076 2 9 0 -2.015820 10.801249 2.890743 3 9 0 2.345767 9.537571 -0.061177 4 8 0 1.107321 8.410667 4.436720 5 7 0 1.135617 11.166882 5.059064 6 7 0 2.179967 10.896554 5.867487 7 7 0 2.709423 12.546142 4.417467 8 7 0 -0.482214 7.355784 6.490060 9 7 0 3.711425 4.228729 12.043172 10 6 0 3.096550 11.747815 5.447581 11 6 0 1.470216 12.146313 4.199414 12 6 0 -0.086496 10.391545 5.136524 13 6 0 -0.045266 9.172149 4.180297 14 6 0 -1.329621 8.305969 4.364299 15 6 0 -1.301485 7.077250 3.445385 16 6 0 -1.462126 7.859069 5.796993 17 6 0 -2.194826 7.254683 8.034029 18 6 0 -0.875700 7.013236 7.768953 19 6 0 2.937631 4.701747 11.323391 20 6 0 0.107762 6.425898 8.697061 21 6 0 -0.142589 6.375366 10.074524 22 6 0 0.779803 5.807968 10.939363 23 6 0 1.975761 5.288744 10.429584 24 6 0 2.242241 5.341700 9.057255 25 6 0 1.310304 5.908176 8.200316 26 6 0 0.058552 9.665423 2.742075 27 6 0 1.172735 9.356793 1.962748 28 6 0 1.261847 9.847909 0.669272 29 6 0 0.281026 10.645924 0.102843 30 6 0 -0.835396 10.960012 0.871413 31 6 0 -0.924259 10.467924 2.162686 32 1 0 4.075193 11.799084 5.903091 33 1 0 0.787057 12.529982 3.453907 34 1 0 0.981009 7.981546 5.302131 35 1 0 -2.195636 8.925337 4.117003 36 1 0 -2.751444 7.049516 8.936326 37 1 0 -1.056429 6.797183 10.478941 38 1 0 0.584970 5.771936 12.005127 39 1 0 3.171314 4.938350 8.670619 40 1 0 1.505925 5.946889 7.135012 41 1 0 1.964484 8.741330 2.369814 42 1 0 0.393649 11.009059 -0.911534 43 1 0 -1.635864 11.580288 0.485783 44 1 0 -0.933777 11.037859 4.901410 45 1 0 -0.172751 10.050820 6.169865 46 1 0 -0.412591 6.478407 3.654167 47 1 0 -2.188484 6.461703 3.609490 48 1 0 -1.281042 7.383835 2.397191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824956 0.000000 3 F 8.713402 5.416102 0.000000 4 O 4.662359 4.225984 4.799452 0.000000 5 N 5.454499 3.842768 5.507812 2.825745 0.000000 6 N 5.982968 5.145359 6.084685 3.062238 1.348069 7 N 7.641272 5.263408 5.407587 4.435004 2.188806 8 N 2.555611 5.213278 7.461661 2.802785 4.380593 9 N 9.344181 12.639870 13.287742 9.062454 10.175977 10 C 7.256583 5.793940 5.982914 4.014403 2.081751 11 C 6.585783 3.959074 5.071958 3.760726 1.345452 12 C 4.072984 2.988927 5.801834 2.416361 1.449382 13 C 4.022385 2.863565 4.882691 1.405013 2.479047 14 C 2.842274 2.978030 5.883040 2.440264 3.839912 15 C 3.722967 3.832241 5.625976 2.926275 5.026780 16 C 1.734530 4.172444 7.185791 2.959166 4.270180 17 C 1.717148 6.250085 9.558291 5.018078 5.936966 18 C 2.539682 6.280593 8.835217 4.121767 5.351791 19 C 8.189204 11.526065 12.383210 8.033204 9.180796 20 C 3.984725 7.574076 9.560225 4.805094 6.063698 21 C 4.697107 8.643157 10.905224 6.122872 7.053175 22 C 6.072069 9.875660 11.720669 7.011824 7.963823 23 C 6.755770 10.156503 11.324553 6.812856 8.006299 24 C 6.293483 9.271658 10.038021 5.661797 7.151426 25 C 4.977497 7.949643 9.082784 4.524192 6.127965 26 C 5.240005 2.369647 3.620210 2.355027 2.963594 27 C 6.417380 3.621397 2.346265 2.649523 3.586778 28 C 7.575357 4.072701 1.343409 4.035245 4.585401 29 C 7.800287 3.615523 2.349150 4.945869 5.056268 30 C 6.866660 2.344419 3.607334 4.794238 4.632937 31 C 5.546895 1.353765 4.062535 3.678430 3.622242 32 H 8.060387 6.868068 6.608921 4.737075 3.123006 33 H 6.736530 3.340927 4.872362 4.247028 2.134494 34 H 4.172137 4.769329 5.748813 0.974185 3.198335 35 H 2.833381 2.248353 6.201320 3.358069 4.124228 36 H 2.453232 7.153022 10.636120 6.081879 6.862587 37 H 4.418212 8.633292 11.409591 6.617672 7.298931 38 H 6.771838 10.729870 12.762293 8.032219 8.812289 39 H 7.120622 9.730720 9.903465 5.851748 7.482112 40 H 4.918026 7.347198 8.086005 3.675577 5.629832 41 H 6.583247 4.511923 2.586329 2.261895 3.715157 42 H 8.832759 4.506222 2.588271 5.988722 6.018594 43 H 7.288738 2.556385 4.508353 5.760336 5.363480 44 H 4.097041 2.295558 6.134619 3.359190 2.079397 45 H 3.530445 3.835713 6.740345 2.707855 2.047266 46 H 4.207441 4.673342 5.547144 2.579951 5.133467 47 H 3.481027 4.402053 6.595013 3.917282 5.940507 48 H 4.618776 3.530186 4.882203 3.304291 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473462 6.435993 0.000000 9 N 9.216525 11.328492 7.629032 0.000000 10 C 1.319505 1.359532 5.760578 10.020806 0.000000 11 C 2.201843 1.320244 5.657580 11.368188 2.088465 12 C 2.434378 3.602291 3.347312 10.005313 3.473904 13 C 3.282049 4.362154 2.970709 10.018729 4.255710 14 C 4.613883 5.856260 2.477864 10.049931 5.710586 15 C 5.707378 6.851358 3.165254 10.352066 6.720541 16 C 4.743008 6.424451 1.301486 8.885930 6.002164 17 C 6.090644 8.070361 2.308051 7.753285 7.407875 18 C 5.294604 7.395851 1.381209 6.860331 6.601801 19 C 8.289547 10.453631 6.488478 1.157837 9.175919 20 C 5.682190 7.908283 2.466497 5.386130 6.914823 21 C 6.598073 8.843910 3.731614 4.830843 7.795116 22 C 7.319706 9.574004 4.876958 3.508105 8.414795 23 C 7.232009 9.452705 5.082730 2.596118 8.233840 24 C 6.405849 8.581951 4.250845 3.508975 7.402561 25 C 5.575152 7.767243 2.869436 4.832543 6.698478 26 C 3.972944 4.258239 4.435567 11.375919 4.570071 27 C 4.316523 4.308016 5.219143 11.591244 4.643502 28 C 5.381825 4.839928 6.567649 12.920573 5.459671 29 C 6.074530 5.303199 7.225240 13.982828 6.140648 30 C 5.835854 5.258902 6.684639 13.812746 6.084582 31 C 4.852369 4.754647 5.348550 12.571440 5.347481 32 H 2.099454 2.151859 6.391980 9.754137 1.080675 33 H 3.230116 2.150396 6.132014 12.297894 3.149647 34 H 3.202249 4.960401 1.985895 8.184158 4.322204 35 H 5.108404 6.104107 3.321252 10.944207 6.143619 36 H 6.966799 8.969619 3.350734 7.705713 8.273113 37 H 6.967396 9.163713 4.068529 5.637039 8.189663 38 H 8.153303 10.391138 5.836387 3.486783 9.220661 39 H 6.658868 8.728181 4.893577 3.488466 7.534081 40 H 5.153653 7.237651 2.520644 5.648569 6.247260 41 H 4.114018 4.384565 4.988236 10.816156 4.448952 42 H 7.011328 6.010299 8.300431 14.993496 6.949085 43 H 6.632556 5.939069 7.431601 14.704155 6.858808 44 H 3.263230 3.972660 4.035517 10.906279 4.128665 45 H 2.518329 4.195767 2.731577 9.136701 3.753641 46 H 5.580337 6.866368 2.969331 9.614778 6.580050 47 H 6.621920 7.852561 3.465317 10.531955 7.697606 48 H 6.029987 6.830428 4.170191 11.310365 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338069 1.550160 0.000000 14 C 4.755473 2.547807 1.560030 0.000000 15 C 5.826344 3.914166 2.550840 1.534582 0.000000 16 C 5.434276 2.956689 2.519004 1.506615 2.483366 17 C 7.215598 4.762404 4.811293 3.914167 4.678161 18 C 6.677830 4.354939 4.269541 3.669996 4.344955 19 C 10.407974 8.932887 8.939013 8.923498 9.256138 20 C 7.403260 5.333058 5.288333 4.936958 5.476343 21 C 8.391775 6.365272 6.524828 6.143529 6.766178 22 C 9.277834 7.445307 7.594961 7.343102 7.880517 23 C 9.278838 7.635965 7.630135 7.537697 7.919477 24 C 8.396273 6.804122 6.609822 6.600676 6.860263 25 C 7.412634 5.607001 5.352722 5.237713 5.549553 26 C 3.204910 2.506328 1.524002 2.531157 3.007156 27 C 3.587840 3.567805 2.536758 3.624012 3.676451 28 C 4.217580 4.697862 3.806900 4.769330 4.685512 29 C 4.521861 5.053486 4.347885 5.121482 5.139296 30 C 4.218856 4.367514 3.843107 4.414573 4.681710 31 C 3.563531 3.090532 2.553902 3.112149 3.644762 32 H 3.131930 4.459646 5.181407 6.616777 7.566022 33 H 1.081521 2.857832 3.534889 4.811593 5.839037 34 H 4.335965 2.641039 1.931136 2.514715 3.078154 35 H 4.880569 2.763632 2.165414 1.093049 2.160093 36 H 8.138679 5.719231 5.869309 4.950120 5.679223 37 H 8.627259 6.511653 6.807043 6.303961 7.043394 38 H 10.116595 8.304779 8.554918 8.274614 8.861814 39 H 8.651020 7.269146 6.959485 7.081219 7.203047 40 H 6.859437 5.126863 4.640995 4.613288 4.772066 41 H 3.896877 3.818954 2.739078 3.875388 3.820022 42 H 5.345478 6.098432 5.430804 6.173393 6.108629 43 H 4.874338 5.044110 4.688131 5.085061 5.398927 44 H 2.738731 1.091277 2.188683 2.812189 4.235757 45 H 3.312568 1.091479 2.178692 2.764584 4.187953 46 H 5.997284 4.197186 2.769113 2.164535 1.091942 47 H 6.785933 4.711034 3.502245 2.169953 1.092060 48 H 5.787800 4.239954 2.811526 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609047 5.702500 0.000000 20 C 3.595680 2.535430 1.474295 4.228294 0.000000 21 C 4.715912 3.024648 2.501997 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455081 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539746 4.939034 3.765012 2.455296 2.420997 25 C 4.155515 3.758546 2.487136 3.722535 1.400321 26 C 3.861076 6.236518 5.759899 10.323089 6.779292 27 C 4.887444 7.253950 6.587896 10.602167 7.421272 28 C 6.137511 8.538914 7.937881 11.949958 8.802696 29 C 6.574837 8.974077 8.561757 12.972721 9.575970 30 C 5.854057 8.178055 7.946995 12.753253 9.093321 31 C 4.505953 6.812630 6.585397 11.492672 7.752489 32 H 6.796828 8.031539 7.134222 9.002550 7.240020 33 H 5.689139 7.595915 7.198532 11.306414 8.075390 34 H 2.495756 4.251767 3.235770 7.130289 3.835120 35 H 2.120692 4.258425 4.328407 9.804141 5.703487 36 H 3.489000 1.079841 2.209636 6.601188 2.936189 37 H 4.817969 2.735480 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405686 39 H 6.185232 5.879294 4.636429 2.673535 3.405708 40 H 3.775719 4.026675 2.685352 4.598117 2.150419 41 H 4.926013 7.182848 6.340636 9.870754 6.988754 42 H 7.640071 10.040849 9.639954 13.998123 10.649516 43 H 6.487420 8.717759 8.630202 13.626627 9.850536 44 H 3.344537 5.071092 4.942041 9.817126 6.063163 45 H 2.570077 3.922025 3.504017 8.052695 4.427806 46 H 2.756711 4.791884 4.175162 8.555554 5.069941 47 H 2.695440 4.495042 4.396445 9.427554 5.581881 48 H 3.437629 5.711884 5.399766 10.230730 6.521869 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039263 9.088218 9.051453 7.958931 6.743603 27 C 8.741848 9.660651 9.427681 8.221730 7.128754 28 C 10.123723 11.046640 10.796265 9.572113 8.499438 29 C 10.855945 11.877911 11.756405 10.590687 9.437941 30 C 10.305155 11.424362 11.464053 10.394483 9.156303 31 C 8.941880 10.082117 10.177210 9.156417 7.889077 32 H 8.037864 8.492179 8.202516 7.416621 6.901061 33 H 9.087139 10.060694 10.124653 9.229651 8.163975 34 H 5.159266 6.045107 5.876350 4.760299 3.578655 35 H 6.797751 8.069438 8.394882 7.546079 6.169953 36 H 2.925082 4.245387 5.260856 5.279030 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134838 8.768145 7.507097 6.515325 42 H 11.935332 12.947750 12.800236 11.615206 10.482608 43 H 11.012041 12.183287 12.308799 11.288482 10.018322 44 H 7.008989 8.169761 8.489902 7.733328 6.498640 45 H 5.362484 6.454244 6.740821 6.028683 4.845996 46 H 6.426858 7.412515 7.281881 6.126466 4.894997 47 H 6.781579 7.935057 8.076537 7.110828 5.798585 48 H 7.826528 8.927438 8.917147 7.806426 6.524484 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469492 6.254187 7.026261 7.080657 33 H 3.040250 3.527241 3.895271 3.877547 3.430223 34 H 3.200040 3.616565 5.002555 5.884002 5.639312 35 H 2.742175 4.021554 4.969122 5.020732 4.064973 36 H 7.287510 8.327875 9.606336 10.008019 9.165481 37 H 8.326409 9.167678 10.531426 11.147421 10.472946 38 H 10.061834 10.679235 12.065377 12.865166 12.364997 39 H 8.196471 8.277227 9.579738 10.692846 10.636811 40 H 5.934668 6.204094 7.555351 8.545918 8.357383 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744272 3.987369 4.914035 4.965441 4.031949 45 H 3.457134 4.471224 5.688213 6.113004 5.416578 46 H 3.348277 3.695844 4.802799 5.519167 5.292189 47 H 4.008167 4.731923 5.658273 5.991891 5.437159 48 H 2.668165 3.178416 3.940006 4.283143 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974547 4.164678 0.000000 34 H 4.434888 4.950628 4.913432 0.000000 35 H 2.795591 7.125435 4.725422 3.519424 0.000000 36 H 7.804250 8.852225 8.521350 5.292189 5.201298 37 H 9.091310 8.502409 9.252812 5.687990 6.804491 38 H 11.009256 9.259752 10.901164 7.068903 8.938580 39 H 9.471172 7.452911 9.514811 5.040356 8.089230 40 H 7.146298 6.508990 7.576570 2.788336 5.628595 41 H 3.371774 5.127279 4.112842 3.184804 4.515875 42 H 3.388295 7.785693 4.639510 6.936892 6.027643 43 H 2.134418 7.874723 3.947433 6.557147 4.532976 44 H 2.797414 5.164552 2.698697 3.628778 2.582699 45 H 4.098319 4.601372 3.800513 2.523097 3.094030 46 H 4.289821 7.314879 6.172586 2.630082 3.062831 47 H 4.443120 8.542943 6.760329 3.901364 2.515375 48 H 3.113502 7.776568 5.645929 3.729988 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305735 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752442 4.297734 4.959515 2.479669 0.000000 41 H 8.259618 8.869248 10.176425 7.457831 5.543130 42 H 11.070228 12.230518 13.939305 11.678467 9.571292 43 H 9.653191 11.094010 13.090621 11.585156 9.263816 44 H 5.957461 7.007655 8.972142 8.262125 6.071169 45 H 4.828125 5.471305 7.275526 6.601052 4.537809 46 H 5.804964 6.862484 8.439951 6.354599 4.009925 47 H 5.388657 6.970183 8.868740 7.527487 5.132543 48 H 6.710748 8.106127 9.919307 8.072160 5.681456 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962652 4.503879 0.000000 45 H 4.552244 7.168351 6.065374 1.778309 0.000000 46 H 3.524325 6.482473 6.128968 4.755613 4.375888 47 H 4.897003 6.912707 6.021865 4.917779 4.847727 48 H 3.518093 5.185991 4.624890 4.443377 4.751230 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360636 0.0722584 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9111817450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000069 0.000027 -0.000024 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2066 701. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 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 0.000000009 -0.000003364 -0.000001500 2 9 -0.000000870 -0.000001421 -0.000000332 3 9 0.000001253 0.000003256 0.000001042 4 8 0.000000636 0.000001081 0.000000014 5 7 -0.000001905 0.000000589 0.000001160 6 7 -0.000002154 0.000001223 0.000000959 7 7 -0.000002889 0.000001923 0.000001854 8 7 0.000000603 -0.000000860 -0.000000393 9 7 0.000001209 0.000001265 0.000000153 10 6 -0.000003178 0.000002967 0.000002248 11 6 -0.000002709 0.000001739 0.000001632 12 6 -0.000001714 -0.000000258 0.000000346 13 6 -0.000000089 -0.000000053 -0.000000138 14 6 0.000000507 -0.000001117 -0.000000697 15 6 0.000002055 -0.000000869 -0.000001006 16 6 0.000000444 -0.000001635 -0.000001117 17 6 0.000000243 -0.000002982 -0.000001498 18 6 0.000000358 -0.000001831 -0.000000526 19 6 0.000001286 0.000000589 0.000000103 20 6 0.000000615 -0.000001080 -0.000000662 21 6 0.000000083 -0.000001714 -0.000000876 22 6 0.000000227 -0.000001051 -0.000000602 23 6 0.000000902 0.000000140 -0.000000408 24 6 0.000001503 0.000000650 0.000000022 25 6 0.000001094 0.000000242 -0.000000274 26 6 -0.000000089 0.000000536 0.000000287 27 6 0.000000725 0.000001673 0.000000442 28 6 0.000000730 0.000002091 0.000000824 29 6 0.000000237 0.000001383 0.000000499 30 6 -0.000000384 0.000000227 0.000000248 31 6 -0.000000654 -0.000000059 0.000000183 32 1 -0.000003103 0.000003156 0.000002270 33 1 -0.000002874 0.000000919 0.000001174 34 1 0.000000539 0.000000478 0.000000317 35 1 0.000000177 -0.000001786 -0.000000855 36 1 -0.000000010 -0.000003610 -0.000001673 37 1 -0.000000390 -0.000002626 -0.000001019 38 1 -0.000000104 -0.000001561 -0.000000605 39 1 0.000001919 0.000001668 0.000000134 40 1 0.000001652 0.000000581 -0.000000275 41 1 0.000001036 0.000002231 0.000000681 42 1 0.000000266 0.000001787 0.000000687 43 1 -0.000000732 -0.000000390 0.000000059 44 1 -0.000002101 -0.000000931 0.000000115 45 1 -0.000001574 -0.000000670 0.000000293 46 1 0.000002535 -0.000000206 -0.000000830 47 1 0.000002517 -0.000001738 -0.000001533 48 1 0.000002164 -0.000000583 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000096 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= 4.46D-11 DEPred=-4.96D-11 R=-8.99D-01 Trust test=-8.99D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.95563210D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46531 0.53469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 0.00000 -0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 0.00000 2.71796 R33 2.64739 -0.00000 -0.00000 0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 -0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 -0.00000 -0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90322 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 -0.00000 0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 0.00000 -0.00000 1.86687 A24 1.91995 0.00000 -0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91085 0.00000 -0.00000 0.00000 -0.00000 1.91084 A31 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 -0.00000 0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15901 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 -0.00000 0.00000 -0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 0.00000 -0.00000 2.09351 A57 2.09024 -0.00000 -0.00000 0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 -0.00000 0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 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0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 -0.00000 -0.00000 -3.13908 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 0.000031 0.000004 NO Predicted change in Energy=-4.992750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963108 7.944641 6.662056 2 9 0 -2.015812 10.801267 2.890760 3 9 0 2.345752 9.537572 -0.061187 4 8 0 1.107313 8.410644 4.436705 5 7 0 1.135638 11.166856 5.059066 6 7 0 2.179990 10.896514 5.867480 7 7 0 2.709448 12.546114 4.417474 8 7 0 -0.482218 7.355789 6.490060 9 7 0 3.711442 4.228799 12.043194 10 6 0 3.096575 11.747776 5.447579 11 6 0 1.470237 12.146295 4.199425 12 6 0 -0.086482 10.391529 5.136528 13 6 0 -0.045267 9.172139 4.180293 14 6 0 -1.329630 8.305970 4.364296 15 6 0 -1.301513 7.077259 3.445372 16 6 0 -1.462134 7.859059 5.796987 17 6 0 -2.194842 7.254638 8.034011 18 6 0 -0.875708 7.013222 7.768946 19 6 0 2.937644 4.701801 11.323408 20 6 0 0.107759 6.425900 8.697059 21 6 0 -0.142605 6.375351 10.074520 22 6 0 0.779792 5.807970 10.939364 23 6 0 1.975769 5.288780 10.429593 24 6 0 2.242261 5.341752 9.057268 25 6 0 1.310319 5.908212 8.200323 26 6 0 0.058549 9.665422 2.742075 27 6 0 1.172726 9.356788 1.962741 28 6 0 1.261838 9.847913 0.669269 29 6 0 0.281022 10.645943 0.102850 30 6 0 -0.835394 10.960035 0.871427 31 6 0 -0.924256 10.467938 2.162697 32 1 0 4.075221 11.799034 5.903083 33 1 0 0.787075 12.529974 3.453925 34 1 0 0.981006 7.981529 5.302120 35 1 0 -2.195640 8.925350 4.117010 36 1 0 -2.751464 7.049454 8.936301 37 1 0 -1.056460 6.797142 10.478930 38 1 0 0.584948 5.771925 12.005126 39 1 0 3.171349 4.938429 8.670638 40 1 0 1.505951 5.946938 7.135022 41 1 0 1.964470 8.741314 2.369799 42 1 0 0.393644 11.009084 -0.911525 43 1 0 -1.635858 11.580322 0.485804 44 1 0 -0.933758 11.037852 4.901422 45 1 0 -0.172734 10.050799 6.169868 46 1 0 -0.412623 6.478405 3.654142 47 1 0 -2.188517 6.461719 3.609477 48 1 0 -1.281074 7.383852 2.397180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824972 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662368 4.225984 4.799451 0.000000 5 N 5.454536 3.842765 5.507807 2.825746 0.000000 6 N 5.983007 5.145357 6.084678 3.062238 1.348069 7 N 7.641308 5.263405 5.407588 4.435010 2.188806 8 N 2.555611 5.213271 7.461664 2.802783 4.380575 9 N 9.344183 12.639851 13.287747 9.062449 10.175925 10 C 7.256622 5.793937 5.982912 4.014409 2.081751 11 C 6.585818 3.959071 5.071960 3.760732 1.345452 12 C 4.073018 2.988926 5.801832 2.416362 1.449382 13 C 4.022399 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978030 5.883041 2.440265 3.839912 15 C 3.722944 3.832239 5.625978 2.926277 5.026780 16 C 1.734530 4.172446 7.185792 2.959167 4.270183 17 C 1.717148 6.250093 9.558295 5.018085 5.936989 18 C 2.539682 6.280591 8.835222 4.121770 5.351788 19 C 8.189205 11.526047 12.383215 8.033199 9.180748 20 C 3.984725 7.574067 9.560229 4.805094 6.063678 21 C 4.697107 8.643150 10.905233 6.122880 7.053169 22 C 6.072069 9.875649 11.720678 7.011829 7.963805 23 C 6.755771 10.156488 11.324557 6.812852 8.006258 24 C 6.293484 9.271640 10.038020 5.661784 7.151368 25 C 4.977498 7.949629 9.082782 4.524179 6.127915 26 C 5.240015 2.369646 3.620210 2.355026 2.963591 27 C 6.417387 3.621397 2.346265 2.649522 3.586775 28 C 7.575363 4.072701 1.343409 4.035245 4.585396 29 C 7.800295 3.615524 2.349150 4.945869 5.056263 30 C 6.866670 2.344419 3.607334 4.794238 4.632933 31 C 5.546908 1.353764 4.062536 3.678430 3.622238 32 H 8.060426 6.868065 6.608918 4.737080 3.123005 33 H 6.736561 3.340922 4.872367 4.247033 2.134494 34 H 4.172148 4.769329 5.748814 0.974185 3.198327 35 H 2.833383 2.248353 6.201321 3.358069 4.124225 36 H 2.453231 7.153031 10.636124 6.081888 6.862617 37 H 4.418211 8.633290 11.409605 6.617687 7.298947 38 H 6.771838 10.729860 12.762305 8.032228 8.812280 39 H 7.120623 9.730699 9.903459 5.851727 7.482037 40 H 4.918029 7.347182 8.085997 3.675551 5.629767 41 H 6.583251 4.511924 2.586328 2.261894 3.715155 42 H 8.832765 4.506222 2.588272 5.988722 6.018589 43 H 7.288749 2.556385 4.508353 5.760336 5.363475 44 H 4.097078 2.295556 6.134617 3.359190 2.079397 45 H 3.530487 3.835712 6.740343 2.707856 2.047267 46 H 4.207419 4.673340 5.547144 2.579953 5.133468 47 H 3.480990 4.402051 6.595016 3.917283 5.940507 48 H 4.618755 3.530182 4.882207 3.304294 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473443 6.435978 0.000000 9 N 9.216464 11.328430 7.629034 0.000000 10 C 1.319505 1.359532 5.760562 10.020739 0.000000 11 C 2.201843 1.320244 5.657565 11.368134 2.088465 12 C 2.434378 3.602291 3.347293 10.005274 3.473904 13 C 3.282048 4.362157 2.970703 10.018716 4.255713 14 C 4.613883 5.856261 2.477867 10.049936 5.710589 15 C 5.707380 6.851362 3.165272 10.352101 6.720546 16 C 4.743013 6.424456 1.301486 8.885931 6.002169 17 C 6.090671 8.070385 2.308050 7.753286 7.407902 18 C 5.294603 7.395850 1.381209 6.860332 6.601802 19 C 8.289490 10.453575 6.488479 1.157837 9.175859 20 C 5.682169 7.908264 2.466498 5.386131 6.914803 21 C 6.598071 8.843907 3.731615 4.830843 7.795115 22 C 7.319689 9.573986 4.876958 3.508104 8.414778 23 C 7.231961 9.452659 5.082731 2.596118 8.233790 24 C 6.405779 8.581886 4.250846 3.508976 7.402489 25 C 5.575091 7.767190 2.869437 4.832544 6.698419 26 C 3.972941 4.258240 4.435564 11.375910 4.570071 27 C 4.316518 4.308019 5.219143 11.591242 4.643502 28 C 5.381818 4.839928 6.567649 12.920572 5.459669 29 C 6.074523 5.303195 7.225240 13.982823 6.140643 30 C 5.835848 5.258897 6.684636 13.812735 6.084577 31 C 4.852365 4.754644 5.348546 12.571427 5.347478 32 H 2.099454 2.151859 6.391965 9.754064 1.080675 33 H 3.230116 2.150396 6.131999 12.297844 3.149647 34 H 3.202239 4.960398 1.985894 8.184152 4.322200 35 H 5.108403 6.104105 3.321250 10.944204 6.143618 36 H 6.966834 8.969650 3.350734 7.705714 8.273148 37 H 6.967420 9.163733 4.068529 5.637038 8.189688 38 H 8.153298 10.391130 5.836388 3.486782 9.220655 39 H 6.658774 8.728094 4.893578 3.488468 7.533984 40 H 5.153571 7.237582 2.520645 5.648570 6.247181 41 H 4.114014 4.384571 4.988238 10.816158 4.448955 42 H 7.011321 6.010294 8.300431 14.993492 6.949079 43 H 6.632550 5.939062 7.431598 14.704141 6.858802 44 H 3.263231 3.972658 4.035499 10.906237 4.128664 45 H 2.518330 4.195766 2.731553 9.136655 3.753640 46 H 5.580340 6.866374 2.969356 9.614823 6.580057 47 H 6.621921 7.852565 3.465338 10.532000 7.697611 48 H 6.029988 6.830432 4.170207 11.310401 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956692 2.519005 1.506616 2.483366 17 C 7.215619 4.762423 4.811301 3.914166 4.678152 18 C 6.677828 4.354935 4.269541 3.669998 4.344964 19 C 10.407925 8.932850 8.939002 8.923502 9.256171 20 C 7.403241 5.333040 5.288328 4.936961 5.476361 21 C 8.391769 6.365265 6.524829 6.143531 6.766191 22 C 9.277816 7.445290 7.594958 7.343105 7.880536 23 C 9.278797 7.635932 7.630125 7.537701 7.919507 24 C 8.396217 6.804079 6.609805 6.600680 6.860299 25 C 7.412586 5.606962 5.352707 5.237717 5.549585 26 C 3.204912 2.506327 1.524001 2.531157 3.007156 27 C 3.587843 3.567803 2.536758 3.624013 3.676453 28 C 4.217581 4.697860 3.806900 4.769331 4.685513 29 C 4.521859 5.053484 4.347885 5.121483 5.139296 30 C 4.218852 4.367512 3.843107 4.414574 4.681710 31 C 3.563529 3.090531 2.553902 3.112149 3.644761 32 H 3.131930 4.459647 5.181409 6.616780 7.566027 33 H 1.081521 2.857832 3.534892 4.811593 5.839039 34 H 4.335962 2.641032 1.931135 2.514719 3.078166 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138706 5.719254 5.869319 4.950119 5.679211 37 H 8.627272 6.511661 6.807051 6.303962 7.043398 38 H 10.116585 8.304769 8.554918 8.274616 8.861830 39 H 8.650946 7.269092 6.959462 7.081223 7.203089 40 H 6.859376 5.126813 4.640972 4.613293 4.772106 41 H 3.896882 3.818954 2.739077 3.875389 3.820024 42 H 5.345475 6.098430 5.430804 6.173394 6.108630 43 H 4.874333 5.044108 4.688131 5.085062 5.398926 44 H 2.738729 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997288 4.197186 2.769113 2.164535 1.091942 47 H 6.785935 4.711034 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501997 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539748 4.939035 3.765012 2.455297 2.420997 25 C 4.155517 3.758547 2.487136 3.722536 1.400320 26 C 3.861077 6.236525 5.759900 10.323081 6.779289 27 C 4.887445 7.253955 6.587899 10.602166 7.421273 28 C 6.137512 8.538919 7.937884 11.949957 8.802697 29 C 6.574839 8.974082 8.561759 12.972716 9.575970 30 C 5.854058 8.178061 7.946995 12.753243 9.093318 31 C 4.505955 6.812636 6.585397 11.492660 7.752484 32 H 6.796834 8.031567 7.134223 9.002484 7.240002 33 H 5.689141 7.595932 7.198528 11.306369 8.075372 34 H 2.495761 4.251776 3.235774 7.130284 3.835120 35 H 2.120691 4.258424 4.328406 9.804139 5.703485 36 H 3.489000 1.079841 2.209636 6.601189 2.936190 37 H 4.817969 2.735479 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185233 5.879296 4.636430 2.673536 3.405708 40 H 3.775721 4.026677 2.685353 4.598117 2.150419 41 H 4.926014 7.182853 6.340640 9.870757 6.988758 42 H 7.640073 10.040854 9.639956 13.998119 10.649516 43 H 6.487422 8.717765 8.630202 13.626614 9.850531 44 H 3.344539 5.071110 4.942035 9.817087 6.063144 45 H 2.570081 3.922048 3.504012 8.052652 4.427783 46 H 2.756712 4.791878 4.175176 8.555597 5.069967 47 H 2.695439 4.495026 4.396454 9.427595 5.581904 48 H 3.437629 5.711876 5.399775 10.230764 6.521887 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386993 0.000000 26 C 8.039265 9.088217 9.051446 7.958919 6.743592 27 C 8.741854 9.660656 9.427680 8.221723 7.128747 28 C 10.123729 11.046645 10.796264 9.572108 8.499434 29 C 10.855948 11.877912 11.756402 10.590680 9.437935 30 C 10.305154 11.424358 11.464044 10.394472 9.156294 31 C 8.941878 10.082112 10.177200 9.156404 7.889066 32 H 8.037865 8.492163 8.202463 7.416543 6.900998 33 H 9.087131 10.060675 10.124615 9.229601 8.163933 34 H 5.159274 6.045111 5.876345 4.760286 3.578641 35 H 6.797747 8.069434 8.394880 7.546078 6.169953 36 H 2.925081 4.245387 5.260858 5.279031 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134847 8.768147 7.507092 6.515320 42 H 11.935335 12.947752 12.800233 11.615200 10.482603 43 H 11.012038 12.183281 12.308789 11.288470 10.018313 44 H 7.008978 8.169741 8.489868 7.733286 6.498602 45 H 5.362474 6.454223 6.740783 6.028632 4.845949 46 H 6.426879 7.412543 7.281920 6.126513 4.895039 47 H 6.781592 7.935079 8.076574 7.110875 5.798628 48 H 7.826540 8.927457 8.917176 7.806462 6.524516 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538766 5.469491 6.254183 7.026256 7.080651 33 H 3.040253 3.527246 3.895274 3.877547 3.430220 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064975 36 H 7.287517 8.327881 9.606341 10.008024 9.165488 37 H 8.326417 9.167690 10.531437 11.147428 10.472949 38 H 10.061836 10.679242 12.065385 12.865169 12.364995 39 H 8.196454 8.277214 9.579728 10.692834 10.636796 40 H 5.934652 6.204080 7.555340 8.545908 8.357372 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031947 45 H 3.457134 4.471223 5.688211 6.113002 5.416577 46 H 3.348276 3.695843 4.802798 5.519165 5.292187 47 H 4.008168 4.731925 5.658275 5.991893 5.437160 48 H 2.668165 3.178419 3.940010 4.283145 3.913520 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974545 4.164678 0.000000 34 H 4.434888 4.950624 4.913429 0.000000 35 H 2.795592 7.125435 4.725419 3.519426 0.000000 36 H 7.804258 8.852262 8.521373 5.292198 5.201297 37 H 9.091313 8.502438 9.252820 5.688005 6.804486 38 H 11.009253 9.259750 10.901151 7.068911 8.938576 39 H 9.471154 7.452802 9.514747 5.040335 8.089230 40 H 7.146284 6.508906 7.576518 2.788307 5.628598 41 H 3.371775 5.127282 4.112850 3.184805 4.515876 42 H 3.388295 7.785686 4.639510 6.936892 6.027645 43 H 2.134419 7.874716 3.947428 6.557148 4.532978 44 H 2.797411 5.164552 2.698693 3.628773 2.582695 45 H 4.098318 4.601372 3.800511 2.523090 3.094028 46 H 4.289820 7.314887 6.172588 2.630097 3.062831 47 H 4.443120 8.542948 6.760330 3.901375 2.515376 48 H 3.113501 7.776573 5.645930 3.730000 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752444 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869264 10.176438 7.457820 5.543116 42 H 11.070233 12.230525 13.939308 11.678457 9.571284 43 H 9.653198 11.094011 13.090616 11.585141 9.263805 44 H 5.957484 7.007658 8.972127 8.262073 6.071125 45 H 4.828154 5.471314 7.275512 6.600990 4.537751 46 H 5.804953 6.862496 8.439976 6.354653 4.009976 47 H 5.388636 6.970182 8.868756 7.527544 5.132598 48 H 6.710736 8.106132 9.919323 8.072202 5.681495 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524325 6.482472 6.128966 4.755612 4.375891 47 H 4.897005 6.912709 6.021865 4.917777 4.847729 48 H 3.518098 5.185993 4.624888 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360633 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114068099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000033 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2296 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000044 -0.000003246 -0.000001424 2 9 -0.000001048 -0.000001362 -0.000000280 3 9 0.000001232 0.000003267 0.000001064 4 8 0.000000482 0.000000961 0.000000264 5 7 -0.000002241 0.000000815 0.000000978 6 7 -0.000002210 0.000001533 0.000001477 7 7 -0.000003229 0.000002386 0.000002044 8 7 0.000000656 -0.000001004 -0.000000637 9 7 0.000001243 0.000001194 0.000000144 10 6 -0.000002796 0.000002402 0.000001859 11 6 -0.000002642 0.000001411 0.000001367 12 6 -0.000001583 -0.000000303 0.000000343 13 6 -0.000000035 -0.000000004 0.000000073 14 6 0.000000632 -0.000001169 -0.000000712 15 6 0.000002063 -0.000000924 -0.000001042 16 6 0.000000443 -0.000001656 -0.000000886 17 6 0.000000140 -0.000002941 -0.000001336 18 6 0.000000399 -0.000001684 -0.000000841 19 6 0.000001133 0.000000699 0.000000007 20 6 0.000000593 -0.000001075 -0.000000668 21 6 0.000000107 -0.000001674 -0.000000755 22 6 0.000000246 -0.000001067 -0.000000551 23 6 0.000000906 0.000000120 -0.000000225 24 6 0.000001405 0.000000719 -0.000000181 25 6 0.000001261 0.000000112 -0.000000334 26 6 0.000000060 0.000000478 0.000000217 27 6 0.000000621 0.000001685 0.000000548 28 6 0.000000679 0.000002135 0.000000690 29 6 0.000000206 0.000001393 0.000000578 30 6 -0.000000355 0.000000214 0.000000179 31 6 -0.000000411 -0.000000224 -0.000000002 32 1 -0.000003068 0.000003176 0.000002345 33 1 -0.000002754 0.000000928 0.000001280 34 1 0.000000546 0.000000620 0.000000086 35 1 0.000000157 -0.000001870 -0.000000864 36 1 -0.000000042 -0.000003667 -0.000001602 37 1 -0.000000416 -0.000002580 -0.000001006 38 1 -0.000000107 -0.000001541 -0.000000647 39 1 0.000001932 0.000001624 0.000000124 40 1 0.000001626 0.000000572 -0.000000238 41 1 0.000001004 0.000002274 0.000000696 42 1 0.000000274 0.000001773 0.000000703 43 1 -0.000000776 -0.000000394 0.000000066 44 1 -0.000001982 -0.000000978 0.000000204 45 1 -0.000001624 -0.000000637 0.000000206 46 1 0.000002499 -0.000000162 -0.000000843 47 1 0.000002537 -0.000001728 -0.000001535 48 1 0.000002191 -0.000000598 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000015 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= -4.55D-13 DEPred=-4.99D-11 R= 9.11D-03 Trust test= 9.11D-03 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.26852570D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86973 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.282427D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.944638 6.662055 2 9 0 -2.015812 10.801267 2.890760 3 9 0 2.345753 9.537573 -0.061187 4 8 0 1.107313 8.410644 4.436705 5 7 0 1.135636 11.166856 5.059068 6 7 0 2.179989 10.896513 5.867481 7 7 0 2.709446 12.546114 4.417477 8 7 0 -0.482218 7.355787 6.490058 9 7 0 3.711443 4.228802 12.043194 10 6 0 3.096575 11.747774 5.447579 11 6 0 1.470234 12.146296 4.199428 12 6 0 -0.086483 10.391528 5.136529 13 6 0 -0.045267 9.172138 4.180294 14 6 0 -1.329629 8.305969 4.364295 15 6 0 -1.301511 7.077258 3.445370 16 6 0 -1.462134 7.859057 5.796986 17 6 0 -2.194842 7.254635 8.034009 18 6 0 -0.875708 7.013221 7.768945 19 6 0 2.937644 4.701804 11.323408 20 6 0 0.107759 6.425900 8.697058 21 6 0 -0.142601 6.375360 10.074520 22 6 0 0.779795 5.807979 10.939365 23 6 0 1.975769 5.288782 10.429593 24 6 0 2.242258 5.341745 9.057267 25 6 0 1.310315 5.908204 8.200322 26 6 0 0.058549 9.665423 2.742075 27 6 0 1.172726 9.356789 1.962741 28 6 0 1.261838 9.847915 0.669270 29 6 0 0.281022 10.645945 0.102851 30 6 0 -0.835393 10.960037 0.871428 31 6 0 -0.924256 10.467939 2.162697 32 1 0 4.075220 11.799032 5.903083 33 1 0 0.787073 12.529976 3.453930 34 1 0 0.981006 7.981528 5.302119 35 1 0 -2.195640 8.925348 4.117008 36 1 0 -2.751464 7.049450 8.936299 37 1 0 -1.056453 6.797157 10.478931 38 1 0 0.584955 5.771942 12.005127 39 1 0 3.171342 4.938415 8.670637 40 1 0 1.505944 5.946923 7.135020 41 1 0 1.964471 8.741315 2.369799 42 1 0 0.393645 11.009087 -0.911524 43 1 0 -1.635857 11.580324 0.485805 44 1 0 -0.933760 11.037851 4.901424 45 1 0 -0.172735 10.050797 6.169868 46 1 0 -0.412621 6.478405 3.654140 47 1 0 -2.188514 6.461717 3.609475 48 1 0 -1.281073 7.383852 2.397178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824973 0.000000 3 F 8.713405 5.416102 0.000000 4 O 4.662368 4.225984 4.799451 0.000000 5 N 5.454536 3.842765 5.507808 2.825746 0.000000 6 N 5.983007 5.145356 6.084677 3.062237 1.348069 7 N 7.641308 5.263404 5.407588 4.435010 2.188806 8 N 2.555611 5.213271 7.461663 2.802783 4.380574 9 N 9.344182 12.639850 13.287746 9.062448 10.175922 10 C 7.256622 5.793936 5.982911 4.014407 2.081751 11 C 6.585817 3.959070 5.071962 3.760732 1.345452 12 C 4.073018 2.988926 5.801832 2.416362 1.449382 13 C 4.022399 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978031 5.883041 2.440265 3.839912 15 C 3.722944 3.832240 5.625977 2.926277 5.026780 16 C 1.734530 4.172446 7.185792 2.959167 4.270183 17 C 1.717148 6.250093 9.558295 5.018086 5.936988 18 C 2.539682 6.280591 8.835221 4.121770 5.351787 19 C 8.189205 11.526046 12.383214 8.033199 9.180745 20 C 3.984725 7.574067 9.560229 4.805094 6.063676 21 C 4.697107 8.643146 10.905230 6.122877 7.053161 22 C 6.072069 9.875646 11.720675 7.011827 7.963797 23 C 6.755771 10.156487 11.324557 6.812852 8.006255 24 C 6.293484 9.271642 10.038022 5.661787 7.151372 25 C 4.977498 7.949631 9.082784 4.524182 6.127920 26 C 5.240015 2.369647 3.620210 2.355026 2.963592 27 C 6.417387 3.621397 2.346265 2.649522 3.586775 28 C 7.575362 4.072701 1.343409 4.035244 4.585397 29 C 7.800294 3.615524 2.349150 4.945869 5.056264 30 C 6.866670 2.344419 3.607334 4.794238 4.632933 31 C 5.546908 1.353765 4.062536 3.678430 3.622238 32 H 8.060426 6.868064 6.608915 4.737078 3.123005 33 H 6.736561 3.340922 4.872371 4.247034 2.134494 34 H 4.172149 4.769329 5.748814 0.974185 3.198327 35 H 2.833383 2.248354 6.201321 3.358069 4.124225 36 H 2.453231 7.153031 10.636124 6.081888 6.862616 37 H 4.418211 8.633284 11.409599 6.617682 7.298934 38 H 6.771838 10.729855 12.762301 8.032224 8.812269 39 H 7.120623 9.730703 9.903464 5.851732 7.482045 40 H 4.918028 7.347188 8.086002 3.675558 5.629778 41 H 6.583251 4.511924 2.586328 2.261894 3.715156 42 H 8.832765 4.506222 2.588272 5.988721 6.018589 43 H 7.288749 2.556385 4.508353 5.760336 5.363475 44 H 4.097078 2.295556 6.134617 3.359190 2.079397 45 H 3.530487 3.835712 6.740343 2.707856 2.047267 46 H 4.207419 4.673340 5.547142 2.579952 5.133468 47 H 3.480990 4.402053 6.595015 3.917283 5.940507 48 H 4.618755 3.530183 4.882206 3.304294 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473442 6.435978 0.000000 9 N 9.216461 11.328427 7.629033 0.000000 10 C 1.319505 1.359532 5.760561 10.020736 0.000000 11 C 2.201843 1.320244 5.657564 11.368131 2.088465 12 C 2.434378 3.602291 3.347293 10.005271 3.473904 13 C 3.282048 4.362157 2.970702 10.018715 4.255712 14 C 4.613883 5.856261 2.477866 10.049935 5.710588 15 C 5.707379 6.851361 3.165272 10.352101 6.720545 16 C 4.743013 6.424455 1.301486 8.885931 6.002169 17 C 6.090670 8.070384 2.308050 7.753285 7.407901 18 C 5.294602 7.395849 1.381209 6.860332 6.601800 19 C 8.289487 10.453572 6.488479 1.157837 9.175855 20 C 5.682167 7.908262 2.466498 5.386131 6.914801 21 C 6.598062 8.843898 3.731614 4.830843 7.795106 22 C 7.319680 9.573977 4.876957 3.508105 8.414769 23 C 7.231958 9.452656 5.082730 2.596118 8.233787 24 C 6.405783 8.581891 4.250846 3.508976 7.402493 25 C 5.575096 7.767196 2.869438 4.832544 6.698424 26 C 3.972940 4.258240 4.435564 11.375909 4.570070 27 C 4.316517 4.308019 5.219143 11.591241 4.643501 28 C 5.381818 4.839928 6.567649 12.920571 5.459667 29 C 6.074522 5.303195 7.225240 13.982822 6.140642 30 C 5.835848 5.258896 6.684636 13.812734 6.084576 31 C 4.852365 4.754643 5.348546 12.571426 5.347477 32 H 2.099454 2.151859 6.391964 9.754060 1.080675 33 H 3.230116 2.150396 6.131998 12.297841 3.149647 34 H 3.202238 4.960397 1.985894 8.184151 4.322198 35 H 5.108403 6.104105 3.321250 10.944204 6.143618 36 H 6.966833 8.969649 3.350734 7.705714 8.273148 37 H 6.967406 9.163718 4.068527 5.637038 8.189673 38 H 8.153285 10.391117 5.836387 3.486783 9.220642 39 H 6.658782 8.728104 4.893579 3.488467 7.533993 40 H 5.153584 7.237595 2.520647 5.648570 6.247194 41 H 4.114013 4.384571 4.988237 10.816158 4.448953 42 H 7.011320 6.010294 8.300431 14.993491 6.949078 43 H 6.632550 5.939061 7.431598 14.704140 6.858801 44 H 3.263231 3.972658 4.035498 10.906234 4.128664 45 H 2.518330 4.195766 2.731552 9.136653 3.753641 46 H 5.580339 6.866373 2.969356 9.614824 6.580055 47 H 6.621920 7.852564 3.465338 10.532000 7.697609 48 H 6.029987 6.830432 4.170207 11.310401 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434279 2.956692 2.519005 1.506616 2.483366 17 C 7.215618 4.762422 4.811301 3.914166 4.678153 18 C 6.677826 4.354934 4.269541 3.669998 4.344964 19 C 10.407922 8.932848 8.939001 8.923502 9.256171 20 C 7.403239 5.333038 5.288327 4.936961 5.476362 21 C 8.391761 6.365258 6.524826 6.143530 6.766193 22 C 9.277807 7.445284 7.594955 7.343104 7.880537 23 C 9.278795 7.635930 7.630124 7.537700 7.919507 24 C 8.396221 6.804081 6.609807 6.600681 6.860298 25 C 7.412591 5.606965 5.352709 5.237718 5.549585 26 C 3.204912 2.506327 1.524001 2.531157 3.007156 27 C 3.587844 3.567804 2.536758 3.624013 3.676452 28 C 4.217582 4.697861 3.806900 4.769331 4.685513 29 C 4.521860 5.053484 4.347885 5.121483 5.139296 30 C 4.218852 4.367512 3.843107 4.414574 4.681710 31 C 3.563529 3.090531 2.553902 3.112150 3.644761 32 H 3.131930 4.459646 5.181408 6.616779 7.566025 33 H 1.081521 2.857832 3.534893 4.811593 5.839040 34 H 4.335962 2.641032 1.931135 2.514719 3.078166 35 H 4.880567 2.763630 2.165413 1.093049 2.160093 36 H 8.138705 5.719253 5.869318 4.950119 5.679211 37 H 8.627259 6.511651 6.807045 6.303960 7.043400 38 H 10.116573 8.304760 8.554913 8.274615 8.861831 39 H 8.650955 7.269097 6.959466 7.081225 7.203088 40 H 6.859388 5.126822 4.640978 4.613295 4.772104 41 H 3.896884 3.818954 2.739077 3.875388 3.820023 42 H 5.345476 6.098430 5.430804 6.173393 6.108630 43 H 4.874333 5.044109 4.688132 5.085062 5.398927 44 H 2.738729 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997288 4.197186 2.769112 2.164535 1.091942 47 H 6.785935 4.711034 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715912 3.024649 2.501997 3.721347 1.400941 22 C 5.973042 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939034 3.765012 2.455297 2.420997 25 C 4.155517 3.758545 2.487136 3.722536 1.400320 26 C 3.861077 6.236524 5.759899 10.323080 6.779289 27 C 4.887445 7.253955 6.587898 10.602165 7.421273 28 C 6.137512 8.538918 7.937883 11.949956 8.802697 29 C 6.574839 8.974082 8.561758 12.972716 9.575969 30 C 5.854058 8.178060 7.946995 12.753242 9.093317 31 C 4.505955 6.812636 6.585397 11.492659 7.752484 32 H 6.796834 8.031567 7.134222 9.002480 7.239999 33 H 5.689141 7.595931 7.198527 11.306367 8.075370 34 H 2.495761 4.251777 3.235774 7.130283 3.835120 35 H 2.120691 4.258424 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817968 2.735481 2.724587 4.588732 2.160623 38 H 6.862044 5.069066 4.649683 2.673029 3.405687 39 H 6.185234 5.879294 4.636430 2.673536 3.405708 40 H 3.775722 4.026675 2.685353 4.598117 2.150419 41 H 4.926013 7.182853 6.340639 9.870756 6.988758 42 H 7.640072 10.040853 9.639956 13.998118 10.649516 43 H 6.487422 8.717765 8.630202 13.626613 9.850531 44 H 3.344539 5.071108 4.942034 9.817084 6.063142 45 H 2.570080 3.922047 3.504010 8.052649 4.427781 46 H 2.756713 4.791878 4.175176 8.555598 5.069967 47 H 2.695439 4.495026 4.396454 9.427596 5.581904 48 H 3.437629 5.711877 5.399775 10.230764 6.521887 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039262 9.088214 9.051445 7.958921 6.743595 27 C 8.741851 9.660653 9.427680 8.221725 7.128750 28 C 10.123726 11.046642 10.796264 9.572110 8.499436 29 C 10.855944 11.877908 11.756401 10.590682 9.437937 30 C 10.305151 11.424355 11.464044 10.394474 9.156296 31 C 8.941875 10.082108 10.177199 9.156406 7.889068 32 H 8.037856 8.492153 8.202460 7.416547 6.901004 33 H 9.087123 10.060667 10.124612 9.229605 8.163938 34 H 5.159271 6.045108 5.876345 4.760288 3.578644 35 H 6.797746 8.069433 8.394879 7.546079 6.169954 36 H 2.925083 4.245388 5.260857 5.279029 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330679 9.134844 8.768147 7.507094 6.515323 42 H 11.935332 12.947749 12.800233 11.615202 10.482606 43 H 11.012035 12.183277 12.308788 11.288472 10.018315 44 H 7.008971 8.169734 8.489865 7.733288 6.498605 45 H 5.362467 6.454216 6.740780 6.028634 4.845952 46 H 6.426881 7.412545 7.281921 6.126512 4.895038 47 H 6.781594 7.935082 8.076574 7.110873 5.798626 48 H 7.826541 8.927458 8.917176 7.806461 6.524515 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469489 6.254181 7.026254 7.080649 33 H 3.040254 3.527249 3.895277 3.877549 3.430222 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742175 4.021555 4.969124 5.020734 4.064975 36 H 7.287517 8.327881 9.606341 10.008024 9.165488 37 H 8.326411 9.167684 10.531432 11.147423 10.472944 38 H 10.061831 10.679238 12.065380 12.865164 12.364990 39 H 8.196458 8.277219 9.579732 10.692838 10.636800 40 H 5.934657 6.204086 7.555346 8.545913 8.357377 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965439 4.031947 45 H 3.457134 4.471223 5.688212 6.113002 5.416577 46 H 3.348275 3.695842 4.802797 5.519165 5.292187 47 H 4.008168 4.731925 5.658275 5.991893 5.437161 48 H 2.668166 3.178419 3.940009 4.283145 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950621 4.913430 0.000000 35 H 2.795592 7.125434 4.725420 3.519427 0.000000 36 H 7.804258 8.852262 8.521372 5.292199 5.201298 37 H 9.091307 8.502424 9.252807 5.688000 6.804484 38 H 11.009248 9.259736 10.901140 7.068907 8.938574 39 H 9.471158 7.452812 9.514755 5.040339 8.089231 40 H 7.146289 6.508919 7.576529 2.788315 5.628600 41 H 3.371774 5.127279 4.112853 3.184805 4.515875 42 H 3.388295 7.785684 4.639512 6.936892 6.027645 43 H 2.134419 7.874715 3.947428 6.557148 4.532978 44 H 2.797412 5.164552 2.698692 3.628773 2.582696 45 H 4.098318 4.601372 3.800511 2.523090 3.094029 46 H 4.289820 7.314884 6.172589 2.630097 3.062831 47 H 4.443121 8.542946 6.760331 3.901375 2.515376 48 H 3.113502 7.776571 5.645932 3.730000 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305737 0.000000 38 H 4.709716 2.464663 0.000000 39 H 6.293384 4.959748 4.301510 0.000000 40 H 4.752441 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869259 10.176433 7.457824 5.543122 42 H 11.070233 12.230519 13.939303 11.678461 9.571289 43 H 9.653199 11.094005 13.090611 11.585145 9.263810 44 H 5.957484 7.007647 8.972118 8.262078 6.071133 45 H 4.828153 5.471302 7.275503 6.600996 4.537760 46 H 5.804954 6.862498 8.439978 6.354651 4.009973 47 H 5.388636 6.970187 8.868760 7.527541 5.132592 48 H 6.710736 8.106133 9.919325 8.072202 5.681494 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962650 4.503876 0.000000 45 H 4.552243 7.168349 6.065373 1.778310 0.000000 46 H 3.524324 6.482471 6.128966 4.755612 4.375890 47 H 4.897004 6.912709 6.021866 4.917778 4.847728 48 H 3.518097 5.185993 4.624889 4.443375 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114629494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000007 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3268 2984. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 2 cycles NFock= 2 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 0.000000057 -0.000003253 -0.000001448 2 9 -0.000001038 -0.000001378 -0.000000271 3 9 0.000001259 0.000003268 0.000001045 4 8 0.000000487 0.000000957 0.000000258 5 7 -0.000002195 0.000000873 0.000000975 6 7 -0.000002182 0.000001432 0.000001345 7 7 -0.000003165 0.000002294 0.000001930 8 7 0.000000625 -0.000000957 -0.000000623 9 7 0.000001262 0.000001203 0.000000179 10 6 -0.000002895 0.000002555 0.000002042 11 6 -0.000002659 0.000001387 0.000001437 12 6 -0.000001605 -0.000000340 0.000000347 13 6 -0.000000019 0.000000043 -0.000000003 14 6 0.000000606 -0.000001197 -0.000000695 15 6 0.000002067 -0.000000891 -0.000001025 16 6 0.000000442 -0.000001673 -0.000000902 17 6 0.000000144 -0.000002929 -0.000001354 18 6 0.000000412 -0.000001730 -0.000000808 19 6 0.000000930 0.000000803 -0.000000199 20 6 0.000000614 -0.000001066 -0.000000719 21 6 0.000000121 -0.000001737 -0.000000716 22 6 0.000000391 -0.000001201 -0.000000622 23 6 0.000000974 0.000000077 -0.000000188 24 6 0.000001429 0.000000744 0.000000061 25 6 0.000001272 0.000000162 -0.000000306 26 6 0.000000028 0.000000480 0.000000239 27 6 0.000000628 0.000001688 0.000000529 28 6 0.000000650 0.000002119 0.000000749 29 6 0.000000220 0.000001393 0.000000547 30 6 -0.000000364 0.000000215 0.000000183 31 6 -0.000000403 -0.000000228 0.000000035 32 1 -0.000003068 0.000003184 0.000002331 33 1 -0.000002756 0.000000921 0.000001272 34 1 0.000000540 0.000000617 0.000000114 35 1 0.000000160 -0.000001859 -0.000000875 36 1 -0.000000055 -0.000003666 -0.000001595 37 1 -0.000000463 -0.000002619 -0.000001010 38 1 -0.000000136 -0.000001579 -0.000000685 39 1 0.000001913 0.000001691 0.000000127 40 1 0.000001643 0.000000618 -0.000000251 41 1 0.000001001 0.000002277 0.000000684 42 1 0.000000270 0.000001775 0.000000703 43 1 -0.000000767 -0.000000392 0.000000064 44 1 -0.000002002 -0.000000952 0.000000184 45 1 -0.000001601 -0.000000634 0.000000223 46 1 0.000002503 -0.000000172 -0.000000842 47 1 0.000002532 -0.000001728 -0.000001535 48 1 0.000002191 -0.000000596 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000068 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 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.20248188D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 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0.00000 -0.00000 -0.00000 0.00820 D84 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01611 -0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14040 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.394590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.944608 6.662048 2 9 0 -2.015804 10.801285 2.890773 3 9 0 2.345734 9.537556 -0.061199 4 8 0 1.107306 8.410626 4.436696 5 7 0 1.135662 11.166839 5.059061 6 7 0 2.180013 10.896491 5.867474 7 7 0 2.709480 12.546084 4.417463 8 7 0 -0.482221 7.355800 6.490065 9 7 0 3.711455 4.228846 12.043209 10 6 0 3.096602 11.747748 5.447571 11 6 0 1.470266 12.146274 4.199417 12 6 0 -0.086465 10.391523 5.136529 13 6 0 -0.045268 9.172134 4.180292 14 6 0 -1.329639 8.305979 4.364300 15 6 0 -1.301544 7.077273 3.445368 16 6 0 -1.462140 7.859060 5.796989 17 6 0 -2.194855 7.254605 8.034001 18 6 0 -0.875715 7.013214 7.768946 19 6 0 2.937654 4.701838 11.323420 20 6 0 0.107756 6.425903 8.697061 21 6 0 -0.142638 6.375295 10.074514 22 6 0 0.779763 5.807925 10.939361 23 6 0 1.975775 5.288805 10.429602 24 6 0 2.242297 5.341836 9.057285 25 6 0 1.310350 5.908284 8.200337 26 6 0 0.058545 9.665420 2.742074 27 6 0 1.172716 9.356777 1.962734 28 6 0 1.261826 9.847906 0.669264 29 6 0 0.281015 10.645946 0.102852 30 6 0 -0.835393 10.960048 0.871435 31 6 0 -0.924255 10.467948 2.162704 32 1 0 4.075249 11.799001 5.903074 33 1 0 0.787106 12.529954 3.453916 34 1 0 0.981001 7.981519 5.302115 35 1 0 -2.195644 8.925371 4.117024 36 1 0 -2.751482 7.049407 8.936285 37 1 0 -1.056522 6.797029 10.478918 38 1 0 0.584895 5.771835 12.005117 39 1 0 3.171411 4.938566 8.670663 40 1 0 1.506007 5.947053 7.135042 41 1 0 1.964456 8.741295 2.369786 42 1 0 0.393636 11.009090 -0.911523 43 1 0 -1.635853 11.580344 0.485818 44 1 0 -0.933737 11.037855 4.901430 45 1 0 -0.172713 10.050792 6.169869 46 1 0 -0.412659 6.478408 3.654126 47 1 0 -2.188554 6.461742 3.609478 48 1 0 -1.281113 7.383873 2.397178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662376 4.225983 4.799451 0.000000 5 N 5.454573 3.842764 5.507803 2.825747 0.000000 6 N 5.983043 5.145356 6.084680 3.062246 1.348069 7 N 7.641346 5.263403 5.407584 4.435013 2.188806 8 N 2.555610 5.213266 7.461665 2.802781 4.380563 9 N 9.344184 12.639839 13.287750 9.062446 10.175893 10 C 7.256659 5.793937 5.982918 4.014418 2.081751 11 C 6.585854 3.959068 5.071952 3.760732 1.345452 12 C 4.073052 2.988925 5.801830 2.416363 1.449383 13 C 4.022413 2.863564 4.882691 1.405014 2.479047 14 C 2.842271 2.978028 5.883042 2.440265 3.839911 15 C 3.722921 3.832232 5.625979 2.926281 5.026781 16 C 1.734530 4.172447 7.185792 2.959168 4.270188 17 C 1.717148 6.250103 9.558298 5.018093 5.937018 18 C 2.539683 6.280593 8.835225 4.121774 5.351795 19 C 8.189207 11.526036 12.383217 8.033196 9.180719 20 C 3.984726 7.574064 9.560232 4.805095 6.063671 21 C 4.697106 8.643163 10.905254 6.122902 7.053206 22 C 6.072069 9.875657 11.720697 7.011847 7.963828 23 C 6.755773 10.156479 11.324559 6.812850 8.006234 24 C 6.293488 9.271617 10.038003 5.661760 7.151301 25 C 4.977502 7.949605 9.082764 4.524151 6.127849 26 C 5.240025 2.369646 3.620210 2.355026 2.963589 27 C 6.417393 3.621397 2.346264 2.649522 3.586772 28 C 7.575368 4.072701 1.343409 4.035244 4.585392 29 C 7.800302 3.615524 2.349150 4.945869 5.056259 30 C 6.866681 2.344419 3.607334 4.794238 4.632929 31 C 5.546920 1.353764 4.062536 3.678430 3.622235 32 H 8.060463 6.868065 6.608926 4.737091 3.123005 33 H 6.736595 3.340918 4.872351 4.247027 2.134493 34 H 4.172157 4.769328 5.748816 0.974185 3.198321 35 H 2.833384 2.248351 6.201324 3.358069 4.124222 36 H 2.453229 7.153043 10.636128 6.081897 6.862653 37 H 4.418208 8.633320 11.409640 6.617726 7.299024 38 H 6.771836 10.729877 12.762334 8.032255 8.812327 39 H 7.120627 9.730663 9.903427 5.851685 7.481934 40 H 4.918036 7.347145 8.085959 3.675490 5.629655 41 H 6.583256 4.511924 2.586328 2.261894 3.715153 42 H 8.832771 4.506222 2.588272 5.988721 6.018584 43 H 7.288761 2.556386 4.508353 5.760336 5.363472 44 H 4.097116 2.295555 6.134616 3.359191 2.079397 45 H 3.530530 3.835713 6.740340 2.707855 2.047266 46 H 4.207398 4.673333 5.547139 2.579957 5.133471 47 H 3.480953 4.402046 6.595018 3.917286 5.940508 48 H 4.618733 3.530172 4.882211 3.304301 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473433 6.435968 0.000000 9 N 9.216426 11.328390 7.629035 0.000000 10 C 1.319505 1.359532 5.760554 10.020697 0.000000 11 C 2.201843 1.320244 5.657554 11.368099 2.088464 12 C 2.434378 3.602291 3.347282 10.005249 3.473905 13 C 3.282052 4.362158 2.970698 10.018709 4.255718 14 C 4.613886 5.856262 2.477869 10.049940 5.710592 15 C 5.707387 6.851363 3.165288 10.352129 6.720554 16 C 4.743019 6.424461 1.301486 8.885933 6.002176 17 C 6.090702 8.070415 2.308049 7.753287 7.407933 18 C 5.294612 7.395858 1.381209 6.860333 6.601810 19 C 8.289456 10.453540 6.488480 1.157837 9.175822 20 C 5.682163 7.908258 2.466498 5.386132 6.914797 21 C 6.598115 8.843950 3.731619 4.830842 7.795161 22 C 7.319716 9.574014 4.876962 3.508104 8.414808 23 C 7.231934 9.452631 5.082732 2.596118 8.233762 24 C 6.405699 8.581807 4.250844 3.508976 7.402404 25 C 5.575014 7.767116 2.869433 4.832544 6.698340 26 C 3.972944 4.258240 4.435562 11.375904 4.570076 27 C 4.316521 4.308018 5.219143 11.591240 4.643508 28 C 5.381820 4.839924 6.567650 12.920571 5.459673 29 C 6.074523 5.303191 7.225239 13.982819 6.140645 30 C 5.835848 5.258893 6.684634 13.812728 6.084578 31 C 4.852365 4.754642 5.348543 12.571419 5.347480 32 H 2.099455 2.151859 6.391958 9.754018 1.080675 33 H 3.230116 2.150396 6.131986 12.297811 3.149647 34 H 3.202237 4.960394 1.985893 8.184149 4.322200 35 H 5.108401 6.104102 3.321249 10.944203 6.143618 36 H 6.966872 8.969689 3.350733 7.705718 8.273187 37 H 6.967508 9.163822 4.068537 5.637036 8.189781 38 H 8.153353 10.391189 5.836393 3.486781 9.220717 39 H 6.658650 8.727968 4.893573 3.488469 7.533849 40 H 5.153441 7.237458 2.520638 5.648570 6.247049 41 H 4.114019 4.384571 4.988239 10.816160 4.448964 42 H 7.011321 6.010289 8.300431 14.993489 6.949081 43 H 6.632549 5.939058 7.431596 14.704133 6.858801 44 H 3.263229 3.972658 4.035487 10.906210 4.128662 45 H 2.518327 4.195765 2.731539 9.136627 3.753638 46 H 5.580351 6.866377 2.969378 9.614862 6.580069 47 H 6.621927 7.852566 3.465356 10.532035 7.697618 48 H 6.029995 6.830433 4.170221 11.310431 6.892946 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755472 2.547805 1.560030 0.000000 15 C 5.826344 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956696 2.519007 1.506616 2.483366 17 C 7.215647 4.762447 4.811311 3.914166 4.678141 18 C 6.677834 4.354940 4.269545 3.670001 4.344970 19 C 10.407894 8.932828 8.938995 8.923506 9.256198 20 C 7.403234 5.333034 5.288327 4.936963 5.476375 21 C 8.391807 6.365292 6.524848 6.143538 6.766197 22 C 9.277840 7.445306 7.594971 7.343111 7.880547 23 C 9.278773 7.635914 7.630120 7.537704 7.919531 24 C 8.396148 6.804028 6.609781 6.600681 6.860333 25 C 7.412520 5.606910 5.352680 5.237716 5.549618 26 C 3.204908 2.506326 1.524001 2.531156 3.007153 27 C 3.587837 3.567802 2.536758 3.624013 3.676453 28 C 4.217573 4.697859 3.806899 4.769331 4.685512 29 C 4.521852 5.053482 4.347885 5.121483 5.139293 30 C 4.218846 4.367510 3.843107 4.414574 4.681705 31 C 3.563524 3.090529 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181416 6.616785 7.566039 33 H 1.081521 2.857831 3.534886 4.811587 5.839029 34 H 4.335955 2.641027 1.931134 2.514722 3.078179 35 H 4.880563 2.763625 2.165412 1.093049 2.160093 36 H 8.138742 5.719283 5.869330 4.950117 5.679196 37 H 8.627352 6.511721 6.807088 6.303973 7.043394 38 H 10.116635 8.304802 8.554941 8.274624 8.861835 39 H 8.650838 7.269017 6.959422 7.081221 7.203132 40 H 6.859265 5.126728 4.640921 4.613289 4.772153 41 H 3.896878 3.818953 2.739077 3.875390 3.820026 42 H 5.345467 6.098428 5.430803 6.173394 6.108626 43 H 4.874327 5.044107 4.688131 5.085062 5.398920 44 H 2.738730 1.091277 2.188683 2.812187 4.235753 45 H 3.312567 1.091479 2.178692 2.764585 4.187957 46 H 5.997287 4.197188 2.769113 2.164535 1.091942 47 H 6.785933 4.711034 3.502246 2.169954 1.092061 48 H 5.787799 4.239952 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715916 3.024644 2.501996 3.721347 1.400941 22 C 5.973045 4.402539 3.774236 2.455081 2.421033 23 C 6.315581 5.195905 4.264232 1.438281 2.790015 24 C 5.539748 4.939040 3.765013 2.455297 2.420998 25 C 4.155516 3.758552 2.487137 3.722536 1.400320 26 C 3.861078 6.236532 5.759903 10.323076 6.779289 27 C 4.887446 7.253960 6.587902 10.602164 7.421275 28 C 6.137513 8.538923 7.937887 11.949956 8.802699 29 C 6.574840 8.974088 8.561762 12.972713 9.575970 30 C 5.854060 8.178068 7.946998 12.753237 9.093317 31 C 4.505956 6.812645 6.585400 11.492653 7.752483 32 H 6.796842 8.031599 7.134233 9.002444 7.239997 33 H 5.689143 7.595958 7.198533 11.306340 8.075365 34 H 2.495763 4.251784 3.235779 7.130281 3.835121 35 H 2.120691 4.258423 4.328405 9.804137 5.703484 36 H 3.489000 1.079841 2.209636 6.601194 2.936193 37 H 4.817976 2.735470 2.724587 4.588731 2.160623 38 H 6.862048 5.069061 4.649682 2.673028 3.405687 39 H 6.185231 5.879302 4.636431 2.673537 3.405708 40 H 3.775719 4.026686 2.685355 4.598117 2.150420 41 H 4.926014 7.182858 6.340644 9.870758 6.988761 42 H 7.640074 10.040859 9.639959 13.998117 10.649517 43 H 6.487424 8.717773 8.630205 13.626607 9.850530 44 H 3.344544 5.071134 4.942039 9.817063 6.063136 45 H 2.570088 3.922080 3.504018 8.052625 4.427774 46 H 2.756714 4.791869 4.175186 8.555633 5.069988 47 H 2.695437 4.495006 4.396458 9.427628 5.581919 48 H 3.437629 5.711866 5.399781 10.230792 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399923 0.000000 24 C 2.791184 2.428674 1.398964 0.000000 25 C 2.416984 2.791747 2.407523 1.386993 0.000000 26 C 8.039283 9.088231 9.051442 7.958897 6.743569 27 C 8.741874 9.660673 9.427680 8.221704 7.128726 28 C 10.123748 11.046662 10.796264 9.572089 8.499414 29 C 10.855966 11.877926 11.756400 10.590661 9.437915 30 C 10.305170 11.424370 11.464040 10.394452 9.156273 31 C 8.941894 10.082123 10.177195 9.156382 7.889043 32 H 8.037915 8.492197 8.202433 7.416451 6.900915 33 H 9.087165 10.060696 10.124592 9.229538 8.163872 34 H 5.159294 6.045126 5.876343 4.760262 3.578612 35 H 6.797750 8.069436 8.394878 7.546074 6.169948 36 H 2.925074 4.245383 5.260862 5.279041 4.282787 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084025 2.156412 3.409046 3.875726 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330704 9.134866 8.768149 7.507074 6.515299 42 H 11.935353 12.947767 12.800232 11.615182 10.482585 43 H 11.012054 12.183291 12.308784 11.288449 10.018292 44 H 7.009002 8.169753 8.489848 7.733237 6.498555 45 H 5.362503 6.454238 6.740760 6.028575 4.845890 46 H 6.426891 7.412561 7.281953 6.126558 4.895083 47 H 6.781588 7.935085 8.076602 7.110924 5.798675 48 H 7.826548 8.927470 8.917200 7.806495 6.524546 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538772 5.469500 6.254190 7.026260 7.080653 33 H 3.040242 3.527232 3.895258 3.877531 3.430207 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021557 4.969127 5.020736 4.064977 36 H 7.287526 8.327887 9.606346 10.008031 9.165496 37 H 8.326451 9.167726 10.531472 11.147462 10.472982 38 H 10.061859 10.679269 12.065412 12.865194 12.365017 39 H 8.196417 8.277179 9.579694 10.692800 10.636761 40 H 5.934608 6.204037 7.555301 8.545871 8.357335 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031946 45 H 3.457133 4.471221 5.688209 6.113000 5.416576 46 H 3.348271 3.695840 4.802793 5.519158 5.292180 47 H 4.008166 4.731926 5.658276 5.991891 5.437157 48 H 2.668164 3.178423 3.940011 4.283141 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974535 4.164678 0.000000 34 H 4.434888 4.950626 4.913420 0.000000 35 H 2.795593 7.125435 4.725413 3.519427 0.000000 36 H 7.804267 8.852303 8.521406 5.292207 5.201296 37 H 9.091345 8.502538 9.252893 5.688041 6.804494 38 H 11.009273 9.259818 10.901196 7.068935 8.938579 39 H 9.471118 7.452654 9.514648 5.040295 8.089223 40 H 7.146245 6.508767 7.576417 2.788244 5.628591 41 H 3.371775 5.127294 4.112837 3.184807 4.515878 42 H 3.388295 7.785690 4.639494 6.936893 6.027648 43 H 2.134419 7.874717 3.947417 6.557148 4.532980 44 H 2.797410 5.164549 2.698695 3.628768 2.582690 45 H 4.098318 4.601368 3.800512 2.523082 3.094026 46 H 4.289813 7.314903 6.172579 2.630114 3.062831 47 H 4.443117 8.542959 6.760321 3.901387 2.515377 48 H 3.113494 7.776585 5.645917 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305710 0.000000 38 H 4.709706 2.464661 0.000000 39 H 6.293399 4.959747 4.301510 0.000000 40 H 4.752460 4.297734 4.959514 2.479667 0.000000 41 H 8.259629 8.869301 10.176467 7.457784 5.543070 42 H 11.070239 12.230558 13.939333 11.678424 9.571249 43 H 9.653208 11.094042 13.090636 11.585107 9.263770 44 H 5.957514 7.007714 8.972155 8.262003 6.071049 45 H 4.828190 5.471380 7.275545 6.600909 4.537658 46 H 5.804941 6.862497 8.439988 6.354708 4.010037 47 H 5.388610 6.970159 8.868751 7.527608 5.132669 48 H 6.710721 8.106130 9.919332 8.072244 5.681536 41 42 43 44 45 41 H 0.000000 42 H 4.286882 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503875 0.000000 45 H 4.552242 7.168347 6.065373 1.778310 0.000000 46 H 3.524324 6.482464 6.128958 4.755612 4.375896 47 H 4.897008 6.912707 6.021861 4.917775 4.847731 48 H 3.518105 5.185989 4.624879 4.443370 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360630 0.0722589 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113619595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000012 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2913 2777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2255 855. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000077 -0.000003276 -0.000001380 2 9 -0.000000999 -0.000001325 -0.000000361 3 9 0.000001183 0.000003272 0.000001093 4 8 0.000000472 0.000000934 0.000000440 5 7 -0.000002437 0.000000585 0.000001088 6 7 -0.000002442 0.000002081 0.000001788 7 7 -0.000003251 0.000002802 0.000002562 8 7 0.000000920 -0.000001030 -0.000000792 9 7 0.000001259 0.000001198 0.000000130 10 6 -0.000002439 0.000001850 0.000001171 11 6 -0.000002672 0.000001127 0.000001284 12 6 -0.000001078 -0.000000182 0.000000246 13 6 -0.000000314 -0.000000133 0.000000294 14 6 0.000000752 -0.000000995 -0.000000697 15 6 0.000001951 -0.000000945 -0.000000996 16 6 0.000000295 -0.000001707 -0.000000726 17 6 -0.000000080 -0.000002930 -0.000001195 18 6 0.000000426 -0.000001550 -0.000001208 19 6 0.000001191 0.000000646 0.000000088 20 6 0.000000448 -0.000001072 -0.000000427 21 6 0.000000009 -0.000001556 -0.000000743 22 6 0.000000049 -0.000000971 -0.000000470 23 6 0.000000985 0.000000083 -0.000000152 24 6 0.000001367 0.000000771 -0.000000542 25 6 0.000001499 -0.000000078 -0.000000442 26 6 0.000000130 0.000000552 0.000000006 27 6 0.000000585 0.000001627 0.000000653 28 6 0.000000847 0.000002089 0.000000519 29 6 0.000000118 0.000001471 0.000000595 30 6 -0.000000407 0.000000189 0.000000313 31 6 -0.000000501 -0.000000243 -0.000000115 32 1 -0.000003076 0.000003169 0.000002388 33 1 -0.000002793 0.000001065 0.000001211 34 1 0.000000520 0.000000652 -0.000000031 35 1 0.000000209 -0.000001990 -0.000000880 36 1 -0.000000008 -0.000003726 -0.000001554 37 1 -0.000000377 -0.000002558 -0.000001020 38 1 -0.000000114 -0.000001536 -0.000000583 39 1 0.000001971 0.000001604 0.000000132 40 1 0.000001601 0.000000585 -0.000000237 41 1 0.000001001 0.000002264 0.000000730 42 1 0.000000314 0.000001779 0.000000665 43 1 -0.000000790 -0.000000391 0.000000093 44 1 -0.000002019 -0.000001035 0.000000215 45 1 -0.000001758 -0.000000669 0.000000208 46 1 0.000002555 -0.000000174 -0.000000840 47 1 0.000002596 -0.000001708 -0.000001541 48 1 0.000002222 -0.000000614 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000097 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= -3.14D-11 DEPred=-4.39D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.55205096D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495685D-03 Quartic linear search produced a step of -0.27189. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 0.00000 -0.00000 0.00000 -0.00000 2.64740 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 -0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 -0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 -0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 -0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 0.00000 -0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 -0.00000 -0.00000 -0.00000 1.95464 A9 2.00661 -0.00000 -0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90322 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 -0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 -0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 -0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 -0.00000 -0.00000 0.00000 0.00000 1.93149 A23 1.86687 -0.00000 -0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 -0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A27 1.93783 0.00000 -0.00000 0.00000 0.00000 1.93783 A28 1.92759 -0.00000 -0.00000 0.00000 -0.00000 1.92759 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 -0.00000 0.00000 1.88972 A33 1.91723 -0.00000 -0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 0.00000 -0.00000 0.00000 0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 0.00000 2.13617 A41 2.15902 -0.00000 -0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 -0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24707 -0.00000 -0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A51 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 -0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 -0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 -0.00000 0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 0.00000 -0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 -0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 -0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12109 0.00000 0.00000 0.00000 0.00000 3.12110 D3 0.00723 -0.00000 -0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 -0.00000 0.00000 -0.00000 0.00000 -3.11212 D5 1.22660 -0.00000 0.00000 -0.00000 -0.00000 1.22660 D6 -0.89398 0.00000 0.00000 -0.00000 -0.00000 -0.89398 D7 -2.99175 0.00000 0.00000 -0.00000 -0.00000 -2.99175 D8 0.00649 -0.00000 -0.00000 -0.00000 -0.00000 0.00649 D9 3.08405 -0.00000 -0.00000 -0.00000 -0.00001 3.08405 D10 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00787 D11 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07848 -0.00000 0.00000 0.00000 0.00000 -3.07848 D13 0.07124 0.00000 0.00000 0.00000 0.00000 0.07125 D14 -1.57555 0.00000 0.00000 0.00000 0.00001 -1.57555 D15 2.56945 0.00000 0.00000 0.00000 0.00000 2.56946 D16 0.51648 0.00000 0.00000 0.00000 0.00001 0.51648 D17 1.48810 0.00000 0.00000 0.00000 0.00000 1.48811 D18 -0.65007 0.00000 0.00000 0.00000 0.00000 -0.65007 D19 -2.70305 0.00000 0.00000 0.00000 0.00000 -2.70305 D20 -0.00324 0.00000 0.00000 0.00000 0.00001 -0.00323 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00127 -0.00000 -0.00000 -0.00000 -0.00001 -0.00127 D23 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D24 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D25 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D26 -0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D27 -3.12776 -0.00000 -0.00000 -0.00000 -0.00000 -3.12776 D28 0.01251 0.00000 0.00000 0.00000 0.00000 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-3.11038 0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.308213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944594 6.662041 2 9 0 -2.015805 10.801286 2.890771 3 9 0 2.345736 9.537558 -0.061196 4 8 0 1.107303 8.410625 4.436695 5 7 0 1.135658 11.166833 5.059071 6 7 0 2.180008 10.896478 5.867484 7 7 0 2.709482 12.546077 4.417482 8 7 0 -0.482223 7.355798 6.490060 9 7 0 3.711463 4.228864 12.043207 10 6 0 3.096602 11.747732 5.447584 11 6 0 1.470266 12.146272 4.199433 12 6 0 -0.086470 10.391519 5.136532 13 6 0 -0.045271 9.172132 4.180292 14 6 0 -1.329642 8.305976 4.364296 15 6 0 -1.301546 7.077273 3.445361 16 6 0 -1.462143 7.859054 5.796984 17 6 0 -2.194857 7.254595 8.033996 18 6 0 -0.875716 7.013211 7.768941 19 6 0 2.937660 4.701853 11.323417 20 6 0 0.107757 6.425905 8.697056 21 6 0 -0.142627 6.375319 10.074512 22 6 0 0.779775 5.807954 10.939360 23 6 0 1.975779 5.288816 10.429599 24 6 0 2.242292 5.341825 9.057279 25 6 0 1.310343 5.908269 8.200330 26 6 0 0.058545 9.665421 2.742074 27 6 0 1.172716 9.356778 1.962736 28 6 0 1.261828 9.847908 0.669265 29 6 0 0.281018 10.645950 0.102853 30 6 0 -0.835391 10.960051 0.871435 31 6 0 -0.924255 10.467950 2.162703 32 1 0 4.075248 11.798978 5.903088 33 1 0 0.787109 12.529960 3.453935 34 1 0 0.980997 7.981516 5.302114 35 1 0 -2.195647 8.925368 4.117020 36 1 0 -2.751483 7.049393 8.936280 37 1 0 -1.056504 6.797068 10.478917 38 1 0 0.584916 5.771881 12.005118 39 1 0 3.171399 4.938542 8.670656 40 1 0 1.505992 5.947022 7.135033 41 1 0 1.964455 8.741295 2.369788 42 1 0 0.393641 11.009095 -0.911521 43 1 0 -1.635850 11.580348 0.485818 44 1 0 -0.933740 11.037853 4.901430 45 1 0 -0.172724 10.050786 6.169870 46 1 0 -0.412659 6.478409 3.654118 47 1 0 -2.188553 6.461739 3.609471 48 1 0 -1.281116 7.383874 2.397171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824996 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662376 4.225984 4.799450 0.000000 5 N 5.454575 3.842767 5.507809 2.825746 0.000000 6 N 5.983041 5.145359 6.084684 3.062241 1.348069 7 N 7.641347 5.263409 5.407593 4.435010 2.188806 8 N 2.555611 5.213266 7.461661 2.802777 4.380554 9 N 9.344183 12.639834 13.287739 9.062439 10.175871 10 C 7.256658 5.793941 5.982919 4.014410 2.081751 11 C 6.585858 3.959075 5.071961 3.760731 1.345452 12 C 4.073055 2.988926 5.801832 2.416362 1.449382 13 C 4.022415 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978030 5.883041 2.440265 3.839911 15 C 3.722920 3.832234 5.625977 2.926281 5.026781 16 C 1.734530 4.172450 7.185791 2.959167 4.270186 17 C 1.717148 6.250106 9.558297 5.018091 5.937012 18 C 2.539683 6.280593 8.835221 4.121770 5.351785 19 C 8.189206 11.526032 12.383208 8.033190 9.180698 20 C 3.984725 7.574063 9.560226 4.805089 6.063656 21 C 4.697106 8.643154 10.905242 6.122890 7.053175 22 C 6.072068 9.875648 11.720684 7.011835 7.963797 23 C 6.755772 10.156475 11.324551 6.812843 8.006214 24 C 6.293486 9.271619 10.038001 5.661760 7.151296 25 C 4.977500 7.949610 9.082764 4.524153 6.127848 26 C 5.240028 2.369647 3.620210 2.355026 2.963593 27 C 6.417394 3.621397 2.346265 2.649521 3.586776 28 C 7.575369 4.072701 1.343409 4.035244 4.585398 29 C 7.800305 3.615524 2.349150 4.945868 5.056265 30 C 6.866685 2.344419 3.607334 4.794237 4.632935 31 C 5.546924 1.353764 4.062536 3.678430 3.622240 32 H 8.060460 6.868068 6.608927 4.737082 3.123005 33 H 6.736602 3.340926 4.872365 4.247030 2.134494 34 H 4.172156 4.769329 5.748815 0.974185 3.198318 35 H 2.833386 2.248354 6.201325 3.358069 4.124223 36 H 2.453230 7.153048 10.636126 6.081894 6.862647 37 H 4.418209 8.633306 11.409623 6.617708 7.298983 38 H 6.771836 10.729864 12.762318 8.032240 8.812287 39 H 7.120626 9.730670 9.903429 5.851691 7.481939 40 H 4.918033 7.347155 8.085966 3.675503 5.629672 41 H 6.583255 4.511924 2.586328 2.261893 3.715156 42 H 8.832775 4.506222 2.588272 5.988721 6.018591 43 H 7.288766 2.556385 4.508353 5.760335 5.363477 44 H 4.097123 2.295556 6.134616 3.359190 2.079397 45 H 3.530528 3.835712 6.740343 2.707857 2.047266 46 H 4.207398 4.673333 5.547133 2.579955 5.133468 47 H 3.480950 4.402050 6.595016 3.917285 5.940508 48 H 4.618732 3.530172 4.882211 3.304303 5.218935 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473420 6.435958 0.000000 9 N 9.216398 11.328357 7.629034 0.000000 10 C 1.319505 1.359532 5.760540 10.020662 0.000000 11 C 2.201843 1.320244 5.657546 11.368074 2.088465 12 C 2.434378 3.602291 3.347277 10.005238 3.473905 13 C 3.282050 4.362159 2.970695 10.018702 4.255715 14 C 4.613883 5.856262 2.477868 10.049939 5.710589 15 C 5.707383 6.851364 3.165290 10.352132 6.720549 16 C 4.743014 6.424458 1.301486 8.885932 6.002170 17 C 6.090692 8.070408 2.308050 7.753286 7.407924 18 C 5.294597 7.395845 1.381209 6.860332 6.601795 19 C 8.289429 10.453509 6.488480 1.157837 9.175788 20 C 5.682142 7.908239 2.466498 5.386131 6.914775 21 C 6.598076 8.843912 3.731617 4.830843 7.795120 22 C 7.319677 9.573974 4.876960 3.508104 8.414764 23 C 7.231907 9.452603 5.082731 2.596118 8.233730 24 C 6.405689 8.581797 4.250845 3.508976 7.402391 25 C 5.575009 7.767112 2.869435 4.832544 6.698332 26 C 3.972945 4.258244 4.435559 11.375897 4.570076 27 C 4.316523 4.308023 5.219139 11.591232 4.643508 28 C 5.381824 4.839933 6.567646 12.920562 5.459675 29 C 6.074528 5.303201 7.225237 13.982811 6.140650 30 C 5.835852 5.258902 6.684632 13.812721 6.084583 31 C 4.852369 4.754649 5.348541 12.571413 5.347483 32 H 2.099454 2.151859 6.391942 9.753975 1.080675 33 H 3.230116 2.150396 6.131983 12.297790 3.149647 34 H 3.202229 4.960388 1.985889 8.184142 4.322189 35 H 5.108400 6.104105 3.321248 10.944201 6.143617 36 H 6.966863 8.969682 3.350733 7.705716 8.273178 37 H 6.967459 9.163773 4.068532 5.637038 8.189729 38 H 8.153305 10.391137 5.836390 3.486783 9.220662 39 H 6.658652 8.727970 4.893576 3.488468 7.533848 40 H 5.153455 7.237472 2.520643 5.648570 6.247060 41 H 4.114019 4.384574 4.988234 10.816150 4.448960 42 H 7.011326 6.010300 8.300429 14.993480 6.949086 43 H 6.632554 5.939068 7.431595 14.704126 6.858807 44 H 3.263230 3.972658 4.035485 10.906201 4.128664 45 H 2.518329 4.195766 2.731532 9.136617 3.753640 46 H 5.580344 6.866373 2.969381 9.614867 6.580060 47 H 6.621923 7.852567 3.465357 10.532038 7.697613 48 H 6.029995 6.830437 4.170222 11.310435 6.892944 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956696 2.519007 1.506616 2.483366 17 C 7.215643 4.762445 4.811310 3.914166 4.678142 18 C 6.677824 4.354934 4.269541 3.670000 4.344971 19 C 10.407871 8.932817 8.938989 8.923505 9.256201 20 C 7.403219 5.333025 5.288322 4.936963 5.476378 21 C 8.391775 6.365271 6.524836 6.143534 6.766201 22 C 9.277806 7.445286 7.594960 7.343108 7.880552 23 C 9.278751 7.635903 7.630114 7.537703 7.919534 24 C 8.396142 6.804029 6.609781 6.600682 6.860334 25 C 7.412519 5.606914 5.352682 5.237717 5.549619 26 C 3.204914 2.506327 1.524001 2.531157 3.007153 27 C 3.587844 3.567803 2.536758 3.624013 3.676451 28 C 4.217583 4.697860 3.806900 4.769331 4.685511 29 C 4.521862 5.053484 4.347885 5.121484 5.139292 30 C 4.218856 4.367512 3.843107 4.414575 4.681705 31 C 3.563533 3.090531 2.553902 3.112150 3.644756 32 H 3.131930 4.459647 5.181411 6.616780 7.566032 33 H 1.081521 2.857832 3.534892 4.811593 5.839037 34 H 4.335952 2.641026 1.931134 2.514723 3.078180 35 H 4.880567 2.763626 2.165413 1.093049 2.160093 36 H 8.138739 5.719282 5.869329 4.950118 5.679197 37 H 8.627310 6.511691 6.807070 6.303967 7.043399 38 H 10.116592 8.304776 8.554926 8.274620 8.861841 39 H 8.650843 7.269025 6.959428 7.081224 7.203132 40 H 6.859281 5.126744 4.640932 4.613293 4.772150 41 H 3.896883 3.818954 2.739077 3.875389 3.820024 42 H 5.345478 6.098430 5.430804 6.173394 6.108626 43 H 4.874337 5.044108 4.688132 5.085063 5.398921 44 H 2.738730 1.091277 2.188682 2.812188 4.235754 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997286 4.197187 2.769111 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811530 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024646 2.501996 3.721347 1.400941 22 C 5.973044 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539748 4.939038 3.765013 2.455297 2.420997 25 C 4.155517 3.758549 2.487137 3.722536 1.400321 26 C 3.861078 6.236532 5.759900 10.323069 6.779285 27 C 4.887445 7.253959 6.587898 10.602156 7.421269 28 C 6.137513 8.538922 7.937883 11.949948 8.802694 29 C 6.574840 8.974088 8.561759 12.972706 9.575966 30 C 5.854061 8.178069 7.946996 12.753230 9.093314 31 C 4.505958 6.812646 6.585398 11.492647 7.752480 32 H 6.796835 8.031588 7.134215 9.002403 7.239970 33 H 5.689146 7.595956 7.198527 11.306321 8.075354 34 H 2.495763 4.251781 3.235774 7.130275 3.835116 35 H 2.120691 4.258424 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601191 2.936191 37 H 4.817972 2.735474 2.724587 4.588732 2.160623 38 H 6.862046 5.069063 4.649682 2.673029 3.405687 39 H 6.185233 5.879298 4.636430 2.673536 3.405709 40 H 3.775721 4.026682 2.685355 4.598117 2.150420 41 H 4.926012 7.182855 6.340638 9.870749 6.988754 42 H 7.640074 10.040859 9.639957 13.998109 10.649513 43 H 6.487425 8.717776 8.630204 13.626601 9.850527 44 H 3.344546 5.071136 4.942036 9.817054 6.063131 45 H 2.570084 3.922075 3.504010 8.052616 4.427765 46 H 2.756715 4.791871 4.175189 8.555638 5.069992 47 H 2.695436 4.495006 4.396459 9.427631 5.581922 48 H 3.437629 5.711867 5.399782 10.230795 6.521903 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039272 9.088219 9.051436 7.958897 6.743571 27 C 8.741862 9.660660 9.427672 8.221703 7.128727 28 C 10.123737 11.046649 10.796257 9.572088 8.499415 29 C 10.855955 11.877915 11.756393 10.590660 9.437916 30 C 10.305160 11.424359 11.464034 10.394452 9.156275 31 C 8.941884 10.082113 10.177189 9.156383 7.889047 32 H 8.037869 8.492147 8.202395 7.416433 6.900904 33 H 9.087138 10.060667 10.124574 9.229535 8.163874 34 H 5.159282 6.045115 5.876337 4.760263 3.578615 35 H 6.797746 8.069432 8.394877 7.546074 6.169949 36 H 2.925077 4.245384 5.260859 5.279036 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330691 9.134852 8.768141 7.507072 6.515299 42 H 11.935342 12.947755 12.800225 11.615181 10.482586 43 H 11.012044 12.183281 12.308778 11.288450 10.018295 44 H 7.008984 8.169736 8.489839 7.733239 6.498560 45 H 5.362480 6.454217 6.740750 6.028577 4.845895 46 H 6.426898 7.412569 7.281958 6.126560 4.895084 47 H 6.781596 7.935092 8.076606 7.110922 5.798672 48 H 7.826551 8.927474 8.917204 7.806497 6.524548 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538771 5.469498 6.254191 7.026263 7.080657 33 H 3.040252 3.527244 3.895272 3.877547 3.430222 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742177 4.021557 4.969127 5.020738 4.064979 36 H 7.287526 8.327886 9.606346 10.008032 9.165499 37 H 8.326435 9.167709 10.531455 11.147446 10.472966 38 H 10.061844 10.679253 12.065396 12.865178 12.365002 39 H 8.196422 8.277183 9.579697 10.692804 10.636766 40 H 5.934618 6.204045 7.555309 8.545879 8.357344 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031946 45 H 3.457133 4.471223 5.688211 6.113002 5.416576 46 H 3.348268 3.695835 4.802788 5.519154 5.292177 47 H 4.008167 4.731925 5.658275 5.991892 5.437159 48 H 2.668165 3.178423 3.940011 4.283141 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384132 0.000000 33 H 2.974547 4.164679 0.000000 34 H 4.434888 4.950613 4.913421 0.000000 35 H 2.795595 7.125433 4.725420 3.519428 0.000000 36 H 7.804270 8.852292 8.521406 5.292204 5.201298 37 H 9.091329 8.502482 9.252855 5.688024 6.804486 38 H 11.009259 9.259757 10.901159 7.068921 8.938574 39 H 9.471124 7.452648 9.514655 5.040301 8.089226 40 H 7.146254 6.508776 7.576434 2.788258 5.628595 41 H 3.371775 5.127288 4.112847 3.184805 4.515878 42 H 3.388295 7.785695 4.639510 6.936892 6.027649 43 H 2.134419 7.874722 3.947431 6.557148 4.532981 44 H 2.797411 5.164551 2.698694 3.628768 2.582692 45 H 4.098318 4.601371 3.800512 2.523083 3.094022 46 H 4.289811 7.314891 6.172583 2.630114 3.062831 47 H 4.443119 8.542951 6.760330 3.901386 2.515378 48 H 3.113495 7.776582 5.645928 3.730016 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305721 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293392 4.959748 4.301510 0.000000 40 H 4.752452 4.297734 4.959514 2.479668 0.000000 41 H 8.259625 8.869283 10.176450 7.457787 5.543078 42 H 11.070240 12.230542 13.939317 11.678428 9.571256 43 H 9.653212 11.094027 13.090622 11.585112 9.263779 44 H 5.957517 7.007687 8.972132 8.262011 6.071065 45 H 4.828186 5.471346 7.275518 6.600919 4.537676 46 H 5.804942 6.862504 8.439997 6.354709 4.010033 47 H 5.388610 6.970170 8.868762 7.527604 5.132659 48 H 6.710722 8.106133 9.919337 8.072246 5.681536 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503875 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524319 6.482460 6.128956 4.755611 4.375894 47 H 4.897006 6.912709 6.021864 4.917777 4.847728 48 H 3.518106 5.185989 4.624879 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117134129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000024 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2947 2742. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 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 0.000000093 -0.000003175 -0.000001383 2 9 -0.000001017 -0.000001390 -0.000000286 3 9 0.000001299 0.000003261 0.000001007 4 8 0.000000512 0.000000931 0.000000290 5 7 -0.000002205 0.000001053 0.000001024 6 7 -0.000002170 0.000001425 0.000001331 7 7 -0.000003208 0.000002398 0.000001984 8 7 0.000000686 -0.000001022 -0.000000591 9 7 0.000001191 0.000001239 0.000000108 10 6 -0.000002876 0.000002410 0.000002013 11 6 -0.000002777 0.000001210 0.000001354 12 6 -0.000001451 -0.000000343 0.000000343 13 6 -0.000000102 0.000000092 -0.000000017 14 6 0.000000672 -0.000001171 -0.000000749 15 6 0.000002096 -0.000000861 -0.000000991 16 6 0.000000383 -0.000001724 -0.000000845 17 6 0.000000002 -0.000002977 -0.000001306 18 6 0.000000481 -0.000001648 -0.000000984 19 6 0.000001263 0.000000607 0.000000110 20 6 0.000000608 -0.000001108 -0.000000580 21 6 0.000000103 -0.000001605 -0.000000821 22 6 0.000000236 -0.000001106 -0.000000556 23 6 0.000000852 0.000000146 -0.000000254 24 6 0.000001436 0.000000741 -0.000000177 25 6 0.000001179 0.000000100 -0.000000379 26 6 0.000000076 0.000000534 0.000000134 27 6 0.000000581 0.000001699 0.000000551 28 6 0.000000580 0.000002118 0.000000826 29 6 0.000000231 0.000001401 0.000000527 30 6 -0.000000359 0.000000201 0.000000199 31 6 -0.000000387 -0.000000278 0.000000099 32 1 -0.000003060 0.000003190 0.000002340 33 1 -0.000002721 0.000000947 0.000001291 34 1 0.000000519 0.000000620 0.000000095 35 1 0.000000136 -0.000001906 -0.000000910 36 1 -0.000000025 -0.000003695 -0.000001610 37 1 -0.000000422 -0.000002611 -0.000001012 38 1 -0.000000107 -0.000001584 -0.000000631 39 1 0.000001960 0.000001651 0.000000145 40 1 0.000001627 0.000000615 -0.000000231 41 1 0.000000990 0.000002290 0.000000678 42 1 0.000000277 0.000001778 0.000000695 43 1 -0.000000781 -0.000000383 0.000000059 44 1 -0.000002010 -0.000000956 0.000000163 45 1 -0.000001643 -0.000000616 0.000000256 46 1 0.000002511 -0.000000176 -0.000000843 47 1 0.000002531 -0.000001726 -0.000001536 48 1 0.000002210 -0.000000596 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001383 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 0.000000044 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=-2.31D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.53013525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64740 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90322 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.761005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.944596 6.662043 2 9 0 -2.015803 10.801289 2.890774 3 9 0 2.345731 9.537554 -0.061200 4 8 0 1.107304 8.410626 4.436696 5 7 0 1.135662 11.166836 5.059065 6 7 0 2.180014 10.896483 5.867477 7 7 0 2.709485 12.546077 4.417469 8 7 0 -0.482222 7.355802 6.490064 9 7 0 3.711460 4.228860 12.043211 10 6 0 3.096607 11.747735 5.447573 11 6 0 1.470269 12.146271 4.199423 12 6 0 -0.086466 10.391522 5.136531 13 6 0 -0.045269 9.172134 4.180292 14 6 0 -1.329640 8.305980 4.364299 15 6 0 -1.301546 7.077275 3.445365 16 6 0 -1.462142 7.859058 5.796987 17 6 0 -2.194858 7.254593 8.033996 18 6 0 -0.875717 7.013211 7.768943 19 6 0 2.937658 4.701850 11.323421 20 6 0 0.107756 6.425903 8.697059 21 6 0 -0.142637 6.375300 10.074513 22 6 0 0.779764 5.807934 10.939361 23 6 0 1.975777 5.288813 10.429602 24 6 0 2.242298 5.341839 9.057285 25 6 0 1.310350 5.908284 8.200335 26 6 0 0.058545 9.665422 2.742075 27 6 0 1.172714 9.356777 1.962734 28 6 0 1.261825 9.847906 0.669263 29 6 0 0.281015 10.645949 0.102853 30 6 0 -0.835393 10.960051 0.871436 31 6 0 -0.924255 10.467951 2.162705 32 1 0 4.075254 11.798983 5.903075 33 1 0 0.787110 12.529957 3.453925 34 1 0 0.980999 7.981519 5.302114 35 1 0 -2.195645 8.925372 4.117023 36 1 0 -2.751486 7.049389 8.936279 37 1 0 -1.056521 6.797036 10.478916 38 1 0 0.584898 5.771847 12.005117 39 1 0 3.171412 4.938569 8.670664 40 1 0 1.506006 5.947050 7.135040 41 1 0 1.964453 8.741293 2.369785 42 1 0 0.393636 11.009092 -0.911522 43 1 0 -1.635852 11.580349 0.485819 44 1 0 -0.933736 11.037856 4.901432 45 1 0 -0.172716 10.050790 6.169870 46 1 0 -0.412660 6.478411 3.654122 47 1 0 -2.188554 6.461743 3.609475 48 1 0 -1.281116 7.383875 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824996 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662378 4.225984 4.799451 0.000000 5 N 5.454580 3.842765 5.507807 2.825746 0.000000 6 N 5.983048 5.145357 6.084682 3.062242 1.348069 7 N 7.641352 5.263405 5.407587 4.435009 2.188806 8 N 2.555611 5.213266 7.461663 2.802779 4.380558 9 N 9.344184 12.639836 13.287746 9.062443 10.175880 10 C 7.256664 5.793938 5.982917 4.014411 2.081751 11 C 6.585862 3.959070 5.071957 3.760729 1.345452 12 C 4.073059 2.988925 5.801832 2.416362 1.449383 13 C 4.022416 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978030 5.883041 2.440265 3.839911 15 C 3.722918 3.832233 5.625975 2.926281 5.026780 16 C 1.734530 4.172450 7.185791 2.959168 4.270188 17 C 1.717148 6.250107 9.558298 5.018093 5.937021 18 C 2.539683 6.280594 8.835223 4.121773 5.351793 19 C 8.189207 11.526034 12.383214 8.033194 9.180707 20 C 3.984726 7.574064 9.560230 4.805093 6.063665 21 C 4.697105 8.643160 10.905250 6.122899 7.053196 22 C 6.072068 9.875654 11.720693 7.011843 7.963816 23 C 6.755772 10.156477 11.324557 6.812847 8.006223 24 C 6.293487 9.271616 10.038001 5.661758 7.151293 25 C 4.977501 7.949606 9.082763 4.524150 6.127843 26 C 5.240028 2.369646 3.620210 2.355026 2.963591 27 C 6.417394 3.621397 2.346265 2.649522 3.586775 28 C 7.575369 4.072701 1.343409 4.035244 4.585396 29 C 7.800304 3.615524 2.349150 4.945869 5.056263 30 C 6.866684 2.344419 3.607334 4.794238 4.632932 31 C 5.546924 1.353764 4.062536 3.678430 3.622237 32 H 8.060467 6.868066 6.608924 4.737083 3.123005 33 H 6.736604 3.340921 4.872359 4.247028 2.134493 34 H 4.172158 4.769328 5.748815 0.974185 3.198318 35 H 2.833386 2.248354 6.201324 3.358069 4.124223 36 H 2.453230 7.153049 10.636127 6.081897 6.862658 37 H 4.418207 8.633316 11.409636 6.617721 7.299013 38 H 6.771835 10.729873 12.762330 8.032252 8.812314 39 H 7.120627 9.730663 9.903426 5.851684 7.481927 40 H 4.918035 7.347147 8.085959 3.675491 5.629653 41 H 6.583255 4.511924 2.586328 2.261893 3.715156 42 H 8.832774 4.506222 2.588272 5.988721 6.018588 43 H 7.288765 2.556385 4.508353 5.760336 5.363475 44 H 4.097125 2.295556 6.134617 3.359190 2.079397 45 H 3.530535 3.835712 6.740343 2.707856 2.047266 46 H 4.207395 4.673333 5.547134 2.579955 5.133469 47 H 3.480946 4.402049 6.595014 3.917285 5.940507 48 H 4.618730 3.530173 4.882208 3.304302 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435961 0.000000 9 N 9.216410 11.328371 7.629035 0.000000 10 C 1.319505 1.359532 5.760545 10.020677 0.000000 11 C 2.201843 1.320244 5.657548 11.368085 2.088465 12 C 2.434378 3.602291 3.347278 10.005242 3.473905 13 C 3.282050 4.362157 2.970696 10.018706 4.255714 14 C 4.613884 5.856261 2.477869 10.049940 5.710589 15 C 5.707384 6.851361 3.165290 10.352133 6.720549 16 C 4.743017 6.424460 1.301486 8.885933 6.002173 17 C 6.090704 8.070418 2.308050 7.753287 7.407935 18 C 5.294607 7.395854 1.381209 6.860333 6.601805 19 C 8.289441 10.453522 6.488480 1.157837 9.175802 20 C 5.682154 7.908249 2.466498 5.386132 6.914787 21 C 6.598102 8.843937 3.731618 4.830843 7.795148 22 C 7.319702 9.573999 4.876961 3.508105 8.414792 23 C 7.231919 9.452616 5.082732 2.596118 8.233744 24 C 6.405686 8.581794 4.250844 3.508977 7.402389 25 C 5.575004 7.767107 2.869434 4.832544 6.698328 26 C 3.972944 4.258240 4.435560 11.375901 4.570073 27 C 4.316522 4.308018 5.219141 11.591237 4.643506 28 C 5.381822 4.839927 6.567648 12.920568 5.459672 29 C 6.074525 5.303195 7.225238 13.982816 6.140646 30 C 5.835850 5.258896 6.684633 13.812725 6.084579 31 C 4.852366 4.754644 5.348542 12.571416 5.347479 32 H 2.099454 2.151859 6.391948 9.753993 1.080675 33 H 3.230116 2.150396 6.131984 12.297799 3.149647 34 H 3.202231 4.960388 1.985890 8.184146 4.322192 35 H 5.108400 6.104103 3.321248 10.944202 6.143617 36 H 6.966876 8.969694 3.350733 7.705717 8.273192 37 H 6.967495 9.163810 4.068535 5.637037 8.189768 38 H 8.153337 10.391172 5.836392 3.486782 9.220699 39 H 6.658638 8.727956 4.893575 3.488469 7.533834 40 H 5.153435 7.237452 2.520640 5.648570 6.247040 41 H 4.114019 4.384571 4.988236 10.816157 4.448960 42 H 7.011323 6.010294 8.300430 14.993486 6.949082 43 H 6.632551 5.939062 7.431595 14.704130 6.858803 44 H 3.263230 3.972658 4.035485 10.906204 4.128664 45 H 2.518328 4.195766 2.731534 9.136620 3.753639 46 H 5.580345 6.866372 2.969381 9.614867 6.580061 47 H 6.621924 7.852564 3.465357 10.532038 7.697613 48 H 6.029993 6.830432 4.170223 11.310435 6.892942 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338070 1.550160 0.000000 14 C 4.755472 2.547806 1.560029 0.000000 15 C 5.826344 3.914166 2.550840 1.534582 0.000000 16 C 5.434284 2.956697 2.519008 1.506616 2.483365 17 C 7.215651 4.762451 4.811313 3.914166 4.678139 18 C 6.677831 4.354939 4.269544 3.670000 4.344970 19 C 10.407881 8.932821 8.938992 8.923506 9.256201 20 C 7.403228 5.333030 5.288325 4.936963 5.476377 21 C 8.391797 6.365285 6.524844 6.143537 6.766198 22 C 9.277827 7.445298 7.594968 7.343110 7.880549 23 C 9.278761 7.635908 7.630117 7.537704 7.919533 24 C 8.396138 6.804024 6.609779 6.600681 6.860336 25 C 7.412514 5.606908 5.352679 5.237716 5.549620 26 C 3.204909 2.506327 1.524001 2.531156 3.007153 27 C 3.587840 3.567803 2.536758 3.624012 3.676450 28 C 4.217577 4.697860 3.806900 4.769330 4.685510 29 C 4.521856 5.053484 4.347885 5.121483 5.139292 30 C 4.218850 4.367511 3.843107 4.414574 4.681705 31 C 3.563527 3.090530 2.553902 3.112149 3.644756 32 H 3.131930 4.459647 5.181411 6.616781 7.566032 33 H 1.081521 2.857832 3.534889 4.811590 5.839032 34 H 4.335952 2.641026 1.931134 2.514722 3.078179 35 H 4.880564 2.763626 2.165412 1.093049 2.160093 36 H 8.138748 5.719289 5.869332 4.950118 5.679193 37 H 8.627341 6.511713 6.807083 6.303971 7.043395 38 H 10.116621 8.304793 8.554937 8.274623 8.861838 39 H 8.650830 7.269014 6.959422 7.081222 7.203136 40 H 6.859262 5.126728 4.640922 4.613290 4.772155 41 H 3.896879 3.818954 2.739077 3.875388 3.820023 42 H 5.345472 6.098430 5.430804 6.173394 6.108625 43 H 4.874331 5.044108 4.688132 5.085062 5.398920 44 H 2.738730 1.091277 2.188683 2.812187 4.235754 45 H 3.312568 1.091479 2.178692 2.764584 4.187956 46 H 5.997284 4.197187 2.769112 2.164535 1.091942 47 H 6.785933 4.711034 3.502246 2.169954 1.092060 48 H 5.787800 4.239953 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715915 3.024644 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539748 4.939039 3.765013 2.455297 2.420998 25 C 4.155516 3.758551 2.487137 3.722536 1.400320 26 C 3.861079 6.236534 5.759902 10.323073 6.779288 27 C 4.887446 7.253961 6.587901 10.602162 7.421273 28 C 6.137513 8.538924 7.937886 11.949953 8.802697 29 C 6.574840 8.974089 8.561761 12.972710 9.575969 30 C 5.854061 8.178070 7.946998 12.753234 9.093316 31 C 4.505958 6.812647 6.585400 11.492650 7.752482 32 H 6.796838 8.031601 7.134226 9.002420 7.239984 33 H 5.689145 7.595963 7.198532 11.306329 8.075360 34 H 2.495763 4.251784 3.235777 7.130279 3.835119 35 H 2.120691 4.258424 4.328405 9.804137 5.703483 36 H 3.489000 1.079841 2.209636 6.601192 2.936192 37 H 4.817974 2.735471 2.724587 4.588732 2.160623 38 H 6.862047 5.069061 4.649683 2.673029 3.405687 39 H 6.185232 5.879301 4.636431 2.673537 3.405709 40 H 3.775720 4.026684 2.685355 4.598117 2.150420 41 H 4.926013 7.182857 6.340641 9.870755 6.988758 42 H 7.640074 10.040860 9.639959 13.998114 10.649516 43 H 6.487425 8.717776 8.630205 13.626604 9.850529 44 H 3.344546 5.071140 4.942039 9.817057 6.063134 45 H 2.570087 3.922084 3.504016 8.052619 4.427770 46 H 2.756714 4.791867 4.175187 8.555638 5.069990 47 H 2.695436 4.495001 4.396457 9.427631 5.581920 48 H 3.437629 5.711864 5.399781 10.230795 6.521902 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039280 9.088227 9.051440 7.958896 6.743568 27 C 8.741871 9.660669 9.427677 8.221702 7.128725 28 C 10.123745 11.046658 10.796262 9.572088 8.499413 29 C 10.855963 11.877923 11.756397 10.590659 9.437914 30 C 10.305167 11.424367 11.464037 10.394451 9.156273 31 C 8.941891 10.082120 10.177192 9.156381 7.889043 32 H 8.037900 8.492179 8.202412 7.416432 6.900901 33 H 9.087156 10.060686 10.124582 9.229531 8.163868 34 H 5.159291 6.045123 5.876340 4.760261 3.578611 35 H 6.797748 8.069434 8.394878 7.546074 6.169948 36 H 2.925075 4.245383 5.260861 5.279038 4.282785 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149580 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330701 9.134862 8.768146 7.507072 6.515298 42 H 11.935350 12.947763 12.800229 11.615181 10.482584 43 H 11.012050 12.183288 12.308781 11.288448 10.018292 44 H 7.008996 8.169746 8.489842 7.733234 6.498553 45 H 5.362496 6.454230 6.740754 6.028571 4.845888 46 H 6.426894 7.412565 7.281957 6.126562 4.895086 47 H 6.781589 7.935087 8.076605 7.110926 5.798676 48 H 7.826549 8.927472 8.917203 7.806498 6.524549 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538769 5.469496 6.254188 7.026259 7.080653 33 H 3.040247 3.527238 3.895266 3.877539 3.430214 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020737 4.064978 36 H 7.287528 8.327887 9.606347 10.008033 9.165499 37 H 8.326447 9.167721 10.531468 11.147458 10.472978 38 H 10.061855 10.679265 12.065408 12.865190 12.365013 39 H 8.196417 8.277178 9.579693 10.692800 10.636761 40 H 5.934609 6.204037 7.555301 8.545871 8.357336 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031946 45 H 3.457134 4.471222 5.688211 6.113002 5.416577 46 H 3.348269 3.695835 4.802788 5.519155 5.292178 47 H 4.008166 4.731924 5.658274 5.991891 5.437158 48 H 2.668164 3.178421 3.940009 4.283140 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384129 0.000000 33 H 2.974540 4.164678 0.000000 34 H 4.434888 4.950616 4.913419 0.000000 35 H 2.795594 7.125433 4.725416 3.519427 0.000000 36 H 7.804271 8.852307 8.521413 5.292207 5.201297 37 H 9.091341 8.502524 9.252883 5.688036 6.804490 38 H 11.009269 9.259798 10.901184 7.068931 8.938577 39 H 9.471118 7.452634 9.514643 5.040295 8.089224 40 H 7.146246 6.508755 7.576416 2.788245 5.628592 41 H 3.371774 5.127288 4.112842 3.184806 4.515877 42 H 3.388295 7.785690 4.639502 6.936893 6.027648 43 H 2.134419 7.874718 3.947423 6.557148 4.532981 44 H 2.797411 5.164551 2.698695 3.628767 2.582692 45 H 4.098318 4.601370 3.800512 2.523082 3.094024 46 H 4.289812 7.314892 6.172580 2.630114 3.062831 47 H 4.443118 8.542952 6.760325 3.901386 2.515378 48 H 3.113494 7.776580 5.645922 3.730015 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305714 0.000000 38 H 4.709706 2.464662 0.000000 39 H 6.293396 4.959748 4.301510 0.000000 40 H 4.752457 4.297735 4.959514 2.479668 0.000000 41 H 8.259628 8.869296 10.176463 7.457783 5.543070 42 H 11.070241 12.230554 13.939329 11.678424 9.571249 43 H 9.653212 11.094038 13.090631 11.585107 9.263772 44 H 5.957522 7.007707 8.972148 8.262000 6.071050 45 H 4.828196 5.471371 7.275537 6.600906 4.537658 46 H 5.804938 6.862499 8.439993 6.354713 4.010039 47 H 5.388604 6.970160 8.868754 7.527611 5.132669 48 H 6.710719 8.106131 9.919334 8.072248 5.681539 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962649 4.503876 0.000000 45 H 4.552243 7.168348 6.065373 1.778310 0.000000 46 H 3.524319 6.482461 6.128957 4.755611 4.375895 47 H 4.897004 6.912707 6.021863 4.917777 4.847730 48 H 3.518103 5.185988 4.624879 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9114866208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000014 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3117 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3082 758. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 -0.000003295 -0.000001494 2 9 -0.000001020 -0.000001361 -0.000000287 3 9 0.000001200 0.000003280 0.000001096 4 8 0.000000468 0.000000902 0.000000366 5 7 -0.000002318 0.000000582 0.000001114 6 7 -0.000002323 0.000001684 0.000001437 7 7 -0.000003080 0.000002439 0.000002171 8 7 0.000000680 -0.000001000 -0.000000709 9 7 0.000001295 0.000001183 0.000000178 10 6 -0.000002739 0.000002378 0.000001677 11 6 -0.000002648 0.000001406 0.000001475 12 6 -0.000001367 -0.000000281 0.000000291 13 6 -0.000000176 0.000000011 0.000000172 14 6 0.000000646 -0.000001111 -0.000000656 15 6 0.000002054 -0.000000921 -0.000000987 16 6 0.000000376 -0.000001658 -0.000000876 17 6 0.000000070 -0.000002888 -0.000001250 18 6 0.000000455 -0.000001675 -0.000000991 19 6 0.000000937 0.000000801 -0.000000162 20 6 0.000000551 -0.000001086 -0.000000573 21 6 0.000000100 -0.000001614 -0.000000746 22 6 0.000000366 -0.000001086 -0.000000550 23 6 0.000000985 0.000000079 -0.000000158 24 6 0.000001370 0.000000682 -0.000000135 25 6 0.000001334 0.000000009 -0.000000346 26 6 0.000000003 0.000000480 0.000000215 27 6 0.000000691 0.000001644 0.000000530 28 6 0.000000768 0.000002124 0.000000589 29 6 0.000000144 0.000001430 0.000000588 30 6 -0.000000342 0.000000200 0.000000200 31 6 -0.000000510 -0.000000194 -0.000000050 32 1 -0.000003084 0.000003176 0.000002342 33 1 -0.000002814 0.000001002 0.000001215 34 1 0.000000564 0.000000629 0.000000022 35 1 0.000000173 -0.000001925 -0.000000891 36 1 -0.000000020 -0.000003690 -0.000001560 37 1 -0.000000406 -0.000002531 -0.000001014 38 1 -0.000000090 -0.000001509 -0.000000655 39 1 0.000001893 0.000001611 0.000000135 40 1 0.000001587 0.000000559 -0.000000258 41 1 0.000001019 0.000002262 0.000000719 42 1 0.000000293 0.000001772 0.000000706 43 1 -0.000000764 -0.000000402 0.000000089 44 1 -0.000002020 -0.000000973 0.000000171 45 1 -0.000001676 -0.000000637 0.000000202 46 1 0.000002514 -0.000000175 -0.000000850 47 1 0.000002559 -0.000001715 -0.000001541 48 1 0.000002210 -0.000000597 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000075 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-12 DEPred=-3.76D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.39229627D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64740 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86973 A3 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0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 -0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.666488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.944609 6.662043 2 9 0 -2.015810 10.801277 2.890764 3 9 0 2.345747 9.537571 -0.061189 4 8 0 1.107308 8.410637 4.436701 5 7 0 1.135640 11.166844 5.059079 6 7 0 2.179992 10.896487 5.867490 7 7 0 2.709460 12.546095 4.417497 8 7 0 -0.482221 7.355789 6.490054 9 7 0 3.711457 4.228843 12.043198 10 6 0 3.096585 11.747742 5.447591 11 6 0 1.470245 12.146288 4.199446 12 6 0 -0.086483 10.391522 5.136533 13 6 0 -0.045271 9.172135 4.180293 14 6 0 -1.329635 8.305968 4.364291 15 6 0 -1.301519 7.077261 3.445361 16 6 0 -1.462140 7.859050 5.796980 17 6 0 -2.194850 7.254611 8.033998 18 6 0 -0.875712 7.013213 7.768938 19 6 0 2.937655 4.701836 11.323410 20 6 0 0.107758 6.425902 8.697053 21 6 0 -0.142600 6.375371 10.074516 22 6 0 0.779801 5.808000 10.939363 23 6 0 1.975776 5.288804 10.429593 24 6 0 2.242262 5.341759 9.057266 25 6 0 1.310316 5.908208 8.200318 26 6 0 0.058547 9.665424 2.742075 27 6 0 1.172721 9.356787 1.962740 28 6 0 1.261835 9.847916 0.669269 29 6 0 0.281022 10.645952 0.102854 30 6 0 -0.835391 10.960047 0.871432 31 6 0 -0.924256 10.467946 2.162700 32 1 0 4.075231 11.798988 5.903094 33 1 0 0.787085 12.529981 3.453952 34 1 0 0.981000 7.981522 5.302116 35 1 0 -2.195645 8.925350 4.117007 36 1 0 -2.751473 7.049415 8.936286 37 1 0 -1.056452 6.797169 10.478925 38 1 0 0.584963 5.771970 12.005126 39 1 0 3.171348 4.938431 8.670637 40 1 0 1.505943 5.946921 7.135016 41 1 0 1.964463 8.741308 2.369795 42 1 0 0.393646 11.009097 -0.911521 43 1 0 -1.635853 11.580339 0.485812 44 1 0 -0.933756 11.037850 4.901426 45 1 0 -0.172742 10.050787 6.169870 46 1 0 -0.412629 6.478407 3.654128 47 1 0 -2.188523 6.461720 3.609466 48 1 0 -1.281082 7.383858 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824986 0.000000 3 F 8.713406 5.416102 0.000000 4 O 4.662372 4.225985 4.799451 0.000000 5 N 5.454551 3.842768 5.507816 2.825745 0.000000 6 N 5.983018 5.145358 6.084683 3.062231 1.348069 7 N 7.641324 5.263409 5.407599 4.435005 2.188806 8 N 2.555611 5.213269 7.461659 2.802778 4.380559 9 N 9.344181 12.639838 13.287736 9.062438 10.175883 10 C 7.256634 5.793939 5.982915 4.014398 2.081751 11 C 6.585835 3.959076 5.071974 3.760732 1.345452 12 C 4.073034 2.988926 5.801835 2.416362 1.449382 13 C 4.022406 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978033 5.883039 2.440264 3.839912 15 C 3.722936 3.832243 5.625973 2.926277 5.026780 16 C 1.734530 4.172450 7.185790 2.959167 4.270182 17 C 1.717148 6.250100 9.558294 5.018086 5.936992 18 C 2.539682 6.280591 8.835217 4.121767 5.351777 19 C 8.189204 11.526036 12.383205 8.033189 9.180709 20 C 3.984725 7.574064 9.560224 4.805088 6.063656 21 C 4.697107 8.643139 10.905223 6.122870 7.053135 22 C 6.072069 9.875637 11.720667 7.011818 7.963766 23 C 6.755770 10.156479 11.324549 6.812843 8.006222 24 C 6.293483 9.271637 10.038016 5.661780 7.151344 25 C 4.977497 7.949629 9.082780 4.524177 6.127898 26 C 5.240021 2.369647 3.620210 2.355026 2.963596 27 C 6.417389 3.621397 2.346265 2.649522 3.586781 28 C 7.575365 4.072701 1.343409 4.035244 4.585404 29 C 7.800300 3.615523 2.349150 4.945869 5.056271 30 C 6.866678 2.344419 3.607334 4.794238 4.632939 31 C 5.546917 1.353765 4.062536 3.678431 3.622243 32 H 8.060436 6.868067 6.608918 4.737067 3.123006 33 H 6.736580 3.340930 4.872388 4.247038 2.134494 34 H 4.172152 4.769330 5.748814 0.974185 3.198321 35 H 2.833387 2.248358 6.201320 3.358069 4.124228 36 H 2.453232 7.153041 10.636123 6.081889 6.862623 37 H 4.418211 8.633275 11.409591 6.617674 7.298908 38 H 6.771838 10.729844 12.762291 8.032215 8.812235 39 H 7.120622 9.730699 9.903459 5.851725 7.482017 40 H 4.918026 7.347189 8.086000 3.675555 5.629763 41 H 6.583251 4.511924 2.586329 2.261893 3.715161 42 H 8.832770 4.506222 2.588271 5.988721 6.018596 43 H 7.288758 2.556384 4.508353 5.760336 5.363480 44 H 4.097100 2.295554 6.134617 3.359190 2.079397 45 H 3.530500 3.835710 6.740347 2.707858 2.047267 46 H 4.207411 4.673342 5.547134 2.579950 5.133465 47 H 3.480975 4.402059 6.595010 3.917281 5.940507 48 H 4.618748 3.530186 4.882202 3.304295 5.218935 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473422 6.435961 0.000000 9 N 9.216411 11.328371 7.629032 0.000000 10 C 1.319505 1.359532 5.760541 10.020676 0.000000 11 C 2.201843 1.320244 5.657551 11.368087 2.088465 12 C 2.434378 3.602291 3.347283 10.005248 3.473904 13 C 3.282045 4.362157 2.970696 10.018704 4.255708 14 C 4.613879 5.856261 2.477866 10.049934 5.710584 15 C 5.707374 6.851361 3.165278 10.352111 6.720538 16 C 4.743008 6.424454 1.301486 8.885930 6.002164 17 C 6.090670 8.070387 2.308051 7.753284 7.407902 18 C 5.294587 7.395837 1.381209 6.860331 6.601785 19 C 8.289440 10.453521 6.488478 1.157837 9.175799 20 C 5.682140 7.908237 2.466498 5.386130 6.914772 21 C 6.598029 8.843865 3.731612 4.830843 7.795070 22 C 7.319640 9.573936 4.876956 3.508105 8.414724 23 C 7.231916 9.452612 5.082730 2.596118 8.233738 24 C 6.405744 8.581852 4.250847 3.508975 7.402448 25 C 5.575065 7.767167 2.869439 4.832543 6.698389 26 C 3.972941 4.258244 4.435560 11.375898 4.570070 27 C 4.316520 4.308026 5.219138 11.591230 4.643501 28 C 5.381823 4.839938 6.567645 12.920560 5.459671 29 C 6.074527 5.303206 7.225236 13.982810 6.140647 30 C 5.835852 5.258906 6.684633 13.812722 6.084581 31 C 4.852367 4.754651 5.348543 12.571415 5.347480 32 H 2.099454 2.151859 6.391941 9.753989 1.080675 33 H 3.230116 2.150396 6.131990 12.297803 3.149647 34 H 3.202226 4.960388 1.985889 8.184142 4.322184 35 H 5.108402 6.104109 3.321249 10.944201 6.143618 36 H 6.966837 8.969656 3.350734 7.705712 8.273152 37 H 6.967375 9.163687 4.068524 5.637039 8.189641 38 H 8.153244 10.391073 5.836385 3.486783 9.220595 39 H 6.658743 8.728064 4.893580 3.488466 7.533946 40 H 5.153559 7.237573 2.520651 5.648569 6.247165 41 H 4.114015 4.384576 4.988232 10.816147 4.448952 42 H 7.011326 6.010306 8.300428 14.993480 6.949084 43 H 6.632554 5.939071 7.431595 14.704128 6.858807 44 H 3.263232 3.972658 4.035492 10.906213 4.128666 45 H 2.518333 4.195767 2.731540 9.136630 3.753644 46 H 5.580330 6.866368 2.969363 9.614838 6.580044 47 H 6.621915 7.852564 3.465345 10.532015 7.697603 48 H 6.029985 6.830435 4.170211 11.310412 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755477 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550840 1.534582 0.000000 16 C 5.434281 2.956693 2.519006 1.506616 2.483365 17 C 7.215623 4.762429 4.811303 3.914167 4.678149 18 C 6.677817 4.354929 4.269538 3.669998 4.344966 19 C 10.407882 8.932826 8.938990 8.923501 9.256181 20 C 7.403219 5.333027 5.288321 4.936961 5.476368 21 C 8.391734 6.365241 6.524817 6.143528 6.766198 22 C 9.277774 7.445264 7.594945 7.343102 7.880544 23 C 9.278760 7.635910 7.630115 7.537699 7.919516 24 C 8.396192 6.804065 6.609800 6.600682 6.860308 25 C 7.412570 5.606954 5.352704 5.237719 5.549593 26 C 3.204919 2.506328 1.524002 2.531157 3.007155 27 C 3.587854 3.567806 2.536758 3.624011 3.676448 28 C 4.217594 4.697863 3.806901 4.769330 4.685510 29 C 4.521872 5.053486 4.347886 5.121483 5.139295 30 C 4.218863 4.367513 3.843108 4.414575 4.681711 31 C 3.563538 3.090532 2.553903 3.112151 3.644762 32 H 3.131930 4.459646 5.181403 6.616773 7.566017 33 H 1.081521 2.857832 3.534899 4.811601 5.839049 34 H 4.335956 2.641030 1.931135 2.514720 3.078168 35 H 4.880572 2.763631 2.165413 1.093049 2.160093 36 H 8.138714 5.719263 5.869322 4.950120 5.679207 37 H 8.627232 6.511633 6.807035 6.303956 7.043403 38 H 10.116536 8.304738 8.554902 8.274612 8.861838 39 H 8.650925 7.269082 6.959460 7.081227 7.203100 40 H 6.859372 5.126815 4.640976 4.613298 4.772113 41 H 3.896892 3.818956 2.739077 3.875386 3.820017 42 H 5.345489 6.098432 5.430804 6.173393 6.108628 43 H 4.874343 5.044109 4.688132 5.085064 5.398928 44 H 2.738728 1.091277 2.188682 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764582 4.187952 46 H 5.997288 4.197185 2.769111 2.164535 1.091942 47 H 6.785939 4.711035 3.502245 2.169954 1.092060 48 H 5.787810 4.239955 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501997 3.721347 1.400941 22 C 5.973040 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195901 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722535 1.400321 26 C 3.861077 6.236527 5.759897 10.323070 6.779284 27 C 4.887444 7.253955 6.587895 10.602155 7.421268 28 C 6.137511 8.538919 7.937880 11.949947 8.802692 29 C 6.574839 8.974084 8.561756 12.972705 9.575965 30 C 5.854060 8.178065 7.946994 12.753232 9.093313 31 C 4.505957 6.812641 6.585396 11.492649 7.752480 32 H 6.796827 8.031565 7.134203 9.002415 7.239966 33 H 5.689146 7.595939 7.198522 11.306332 8.075355 34 H 2.495762 4.251777 3.235771 7.130275 3.835115 35 H 2.120692 4.258426 4.328405 9.804136 5.703484 36 H 3.489001 1.079841 2.209635 6.601186 2.936188 37 H 4.817965 2.735484 2.724587 4.588733 2.160623 38 H 6.862042 5.069067 4.649683 2.673029 3.405686 39 H 6.185235 5.879292 4.636430 2.673535 3.405709 40 H 3.775724 4.026672 2.685352 4.598117 2.150420 41 H 4.926011 7.182851 6.340635 9.870747 6.988752 42 H 7.640073 10.040856 9.639954 13.998108 10.649511 43 H 6.487424 8.717770 8.630201 13.626602 9.850527 44 H 3.344544 5.071121 4.942033 9.817065 6.063134 45 H 2.570079 3.922053 3.504003 8.052628 4.427768 46 H 2.756712 4.791875 4.175179 8.555611 5.069976 47 H 2.695437 4.495020 4.396456 9.427610 5.581912 48 H 3.437629 5.711874 5.399777 10.230774 6.521892 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039254 9.088204 9.051437 7.958915 6.743591 27 C 8.741843 9.660644 9.427671 8.221719 7.128745 28 C 10.123718 11.046633 10.796256 9.572104 8.499432 29 C 10.855937 11.877899 11.756393 10.590676 9.437934 30 C 10.305143 11.424345 11.464035 10.394469 9.156293 31 C 8.941867 10.082099 10.177191 9.156400 7.889065 32 H 8.037816 8.492103 8.202403 7.416494 6.900962 33 H 9.087100 10.060638 10.124583 9.229582 8.163922 34 H 5.159264 6.045100 5.876337 4.760281 3.578639 35 H 6.797742 8.069429 8.394877 7.546078 6.169954 36 H 2.925085 4.245388 5.260855 5.279026 4.282771 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156413 3.409048 3.875728 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330672 9.134835 8.768138 7.507088 6.515317 42 H 11.935324 12.947740 12.800224 11.615197 10.482602 43 H 11.012027 12.183267 12.308780 11.288466 10.018312 44 H 7.008958 8.169717 8.489849 7.733275 6.498597 45 H 5.362448 6.454196 6.740761 6.028619 4.845941 46 H 6.426890 7.412556 7.281933 6.126525 4.895049 47 H 6.781603 7.935092 8.076587 7.110885 5.798636 48 H 7.826546 8.927465 8.917185 7.806471 6.524524 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469488 6.254183 7.026258 7.080654 33 H 3.040266 3.527264 3.895295 3.877567 3.430238 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742175 4.021554 4.969124 5.020735 4.064977 36 H 7.287521 8.327882 9.606342 10.008028 9.165494 37 H 8.326401 9.167676 10.531423 11.147413 10.472934 38 H 10.061820 10.679228 12.065370 12.865154 12.364979 39 H 8.196453 8.277214 9.579727 10.692834 10.636796 40 H 5.934657 6.204084 7.555344 8.545913 8.357377 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987367 4.914033 4.965437 4.031945 45 H 3.457134 4.471225 5.688214 6.113003 5.416577 46 H 3.348272 3.695836 4.802791 5.519161 5.292185 47 H 4.008168 4.731921 5.658272 5.991893 5.437163 48 H 2.668166 3.178417 3.940006 4.283143 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974560 4.164679 0.000000 34 H 4.434889 4.950605 4.913429 0.000000 35 H 2.795594 7.125433 4.725429 3.519427 0.000000 36 H 7.804264 8.852265 8.521383 5.292199 5.201300 37 H 9.091297 8.502388 9.252783 5.687993 6.804478 38 H 11.009237 9.259683 10.901107 7.068898 8.938569 39 H 9.471154 7.452754 9.514732 5.040333 8.089232 40 H 7.146290 6.508883 7.576520 2.788312 5.628602 41 H 3.371774 5.127276 4.112865 3.184804 4.515874 42 H 3.388295 7.785690 4.639530 6.936892 6.027646 43 H 2.134418 7.874721 3.947442 6.557148 4.532980 44 H 2.797410 5.164554 2.698690 3.628772 2.582699 45 H 4.098318 4.601375 3.800510 2.523089 3.094025 46 H 4.289819 7.314870 6.172595 2.630099 3.062831 47 H 4.443124 8.542937 6.760341 3.901376 2.515377 48 H 3.113503 7.776565 5.645944 3.730004 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305745 0.000000 38 H 4.709719 2.464664 0.000000 39 H 6.293379 4.959749 4.301511 0.000000 40 H 4.752436 4.297734 4.959515 2.479669 0.000000 41 H 8.259621 8.869250 10.176424 7.457818 5.543119 42 H 11.070237 12.230510 13.939292 11.678457 9.571289 43 H 9.653206 11.093995 13.090599 11.585141 9.263810 44 H 5.957500 7.007633 8.972099 8.262066 6.071129 45 H 4.828161 5.471282 7.275480 6.600982 4.537753 46 H 5.804948 6.862505 8.439989 6.354666 4.009984 47 H 5.388628 6.970192 8.868771 7.527555 5.132601 48 H 6.710732 8.106135 9.919331 8.072214 5.681503 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552247 7.168350 6.065372 1.778309 0.000000 46 H 3.524315 6.482467 6.128966 4.755612 4.375889 47 H 4.896998 6.912709 6.021870 4.917781 4.847726 48 H 3.518094 5.185991 4.624890 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118995556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000029 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3023 2457. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000003170 -0.000001451 2 9 -0.000000931 -0.000001495 -0.000000296 3 9 0.000001314 0.000003264 0.000000990 4 8 0.000000557 0.000000985 0.000000052 5 7 -0.000001887 0.000001134 0.000001117 6 7 -0.000002099 0.000000924 0.000000797 7 7 -0.000003006 0.000002020 0.000001596 8 7 0.000000431 -0.000000982 -0.000000429 9 7 0.000001169 0.000001246 0.000000119 10 6 -0.000003305 0.000002982 0.000002654 11 6 -0.000002793 0.000001397 0.000001468 12 6 -0.000001845 -0.000000339 0.000000476 13 6 0.000000081 0.000000221 -0.000000261 14 6 0.000000512 -0.000001382 -0.000000731 15 6 0.000002183 -0.000000824 -0.000001045 16 6 0.000000503 -0.000001668 -0.000001002 17 6 0.000000256 -0.000002993 -0.000001475 18 6 0.000000467 -0.000001793 -0.000000589 19 6 0.000001312 0.000000595 0.000000138 20 6 0.000000730 -0.000001080 -0.000000778 21 6 0.000000156 -0.000001726 -0.000000900 22 6 0.000000313 -0.000001099 -0.000000613 23 6 0.000000820 0.000000168 -0.000000408 24 6 0.000001490 0.000000657 0.000000096 25 6 0.000000960 0.000000313 -0.000000245 26 6 -0.000000021 0.000000497 0.000000308 27 6 0.000000642 0.000001743 0.000000449 28 6 0.000000581 0.000002088 0.000000982 29 6 0.000000280 0.000001354 0.000000464 30 6 -0.000000372 0.000000219 0.000000181 31 6 -0.000000470 -0.000000164 0.000000307 32 1 -0.000003058 0.000003197 0.000002286 33 1 -0.000002762 0.000000856 0.000001270 34 1 0.000000534 0.000000569 0.000000297 35 1 0.000000137 -0.000001757 -0.000000883 36 1 -0.000000065 -0.000003637 -0.000001661 37 1 -0.000000434 -0.000002634 -0.000001004 38 1 -0.000000088 -0.000001578 -0.000000652 39 1 0.000001899 0.000001657 0.000000142 40 1 0.000001643 0.000000575 -0.000000247 41 1 0.000001007 0.000002291 0.000000649 42 1 0.000000249 0.000001785 0.000000693 43 1 -0.000000756 -0.000000387 0.000000025 44 1 -0.000001997 -0.000000916 0.000000143 45 1 -0.000001504 -0.000000604 0.000000251 46 1 0.000002462 -0.000000178 -0.000000854 47 1 0.000002474 -0.000001750 -0.000001532 48 1 0.000002179 -0.000000584 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001391 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 0.000000096 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= -5.91D-12 DEPred=-4.67D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.44065313D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495710D-03 Quartic linear search produced a step of -0.48969. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63480 0.00000 -0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A16 1.90322 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 0.00000 1.86687 A24 1.91995 0.00000 -0.00000 0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 -0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92758 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 -0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 -0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 -0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 -0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 -0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 -0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 0.00000 2.24706 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 0.00000 2.09799 A53 2.07975 -0.00000 -0.00000 0.00000 -0.00000 2.07975 A54 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 -0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 -0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A62 2.10298 -0.00000 -0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 0.00000 2.08343 A65 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 -0.00000 -0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 -0.00000 -0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 -0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 -0.00000 0.00000 -0.00000 3.12110 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 -0.00000 -0.00000 -0.00000 -3.11212 D5 1.22661 0.00000 -0.00000 -0.00000 -0.00001 1.22660 D6 -0.89398 -0.00000 -0.00000 -0.00000 -0.00001 -0.89398 D7 -2.99174 -0.00000 -0.00000 -0.00000 -0.00001 -2.99175 D8 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 0.00000 0.00000 0.00000 0.00001 3.08405 D10 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D12 -3.07847 -0.00000 -0.00000 -0.00000 -0.00000 -3.07848 D13 0.07126 -0.00000 -0.00000 -0.00000 -0.00001 0.07125 D14 -1.57554 -0.00000 -0.00001 0.00000 -0.00001 -1.57554 D15 2.56947 0.00000 -0.00001 0.00000 -0.00000 2.56947 D16 0.51649 0.00000 -0.00001 0.00000 -0.00001 0.51649 D17 1.48811 -0.00000 -0.00000 0.00000 -0.00000 1.48811 D18 -0.65007 -0.00000 -0.00000 0.00000 -0.00000 -0.65007 D19 -2.70305 -0.00000 -0.00000 0.00000 -0.00000 -2.70305 D20 -0.00323 -0.00000 -0.00000 -0.00000 -0.00001 -0.00324 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00128 0.00000 0.00000 0.00000 0.00001 -0.00127 D23 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13602 D24 0.00541 -0.00000 -0.00000 -0.00000 -0.00000 0.00541 D25 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D26 -0.00659 0.00000 0.00000 -0.00000 0.00000 -0.00659 D27 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D82 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D83 0.00820 -0.00000 -0.00000 -0.00000 -0.00000 0.00820 D84 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 -0.00000 -0.00000 -0.00000 0.00696 D86 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D87 -3.11613 -0.00000 -0.00000 -0.00000 -0.00000 -3.11613 D88 0.01612 -0.00000 -0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 0.00000 -0.00000 0.00000 3.13901 D90 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D91 0.00671 -0.00000 -0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 -0.00000 0.00000 -0.00000 -3.13111 D93 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D94 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 -0.00000 0.00000 -3.13412 D99 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 -0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 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 0.000022 0.000004 NO Predicted change in Energy=-2.469981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.944596 6.662040 2 9 0 -2.015806 10.801283 2.890773 3 9 0 2.345739 9.537568 -0.061194 4 8 0 1.107305 8.410626 4.436695 5 7 0 1.135654 11.166835 5.059071 6 7 0 2.180008 10.896479 5.867477 7 7 0 2.709472 12.546085 4.417480 8 7 0 -0.482222 7.355794 6.490058 9 7 0 3.711460 4.228862 12.043209 10 6 0 3.096598 11.747736 5.447577 11 6 0 1.470256 12.146278 4.199435 12 6 0 -0.086472 10.391517 5.136533 13 6 0 -0.045270 9.172131 4.180292 14 6 0 -1.329639 8.305972 4.364294 15 6 0 -1.301536 7.077268 3.445360 16 6 0 -1.462142 7.859051 5.796982 17 6 0 -2.194856 7.254596 8.033995 18 6 0 -0.875716 7.013209 7.768939 19 6 0 2.937657 4.701851 11.323419 20 6 0 0.107756 6.425902 8.697056 21 6 0 -0.142619 6.375338 10.074514 22 6 0 0.779783 5.807972 10.939363 23 6 0 1.975776 5.288813 10.429600 24 6 0 2.242280 5.341800 9.057277 25 6 0 1.310332 5.908245 8.200328 26 6 0 0.058546 9.665423 2.742075 27 6 0 1.172718 9.356783 1.962737 28 6 0 1.261830 9.847915 0.669267 29 6 0 0.281019 10.645957 0.102856 30 6 0 -0.835391 10.960054 0.871438 31 6 0 -0.924255 10.467950 2.162705 32 1 0 4.075247 11.798983 5.903076 33 1 0 0.787094 12.529967 3.453942 34 1 0 0.981000 7.981516 5.302113 35 1 0 -2.195645 8.925361 4.117016 36 1 0 -2.751482 7.049395 8.936279 37 1 0 -1.056488 6.797105 10.478920 38 1 0 0.584931 5.771916 12.005123 39 1 0 3.171380 4.938501 8.670653 40 1 0 1.505973 5.946982 7.135029 41 1 0 1.964458 8.741300 2.369788 42 1 0 0.393642 11.009103 -0.911517 43 1 0 -1.635851 11.580350 0.485822 44 1 0 -0.933743 11.037848 4.901433 45 1 0 -0.172723 10.050783 6.169871 46 1 0 -0.412650 6.478406 3.654121 47 1 0 -2.188544 6.461733 3.609466 48 1 0 -1.281102 7.383869 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824990 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454570 3.842764 5.507806 2.825747 0.000000 6 N 5.983040 5.145356 6.084673 3.062237 1.348069 7 N 7.641342 5.263403 5.407587 4.435012 2.188806 8 N 2.555611 5.213265 7.461663 2.802779 4.380558 9 N 9.344183 12.639833 13.287744 9.062440 10.175875 10 C 7.256656 5.793936 5.982908 4.014408 2.081751 11 C 6.585851 3.959069 5.071961 3.760734 1.345452 12 C 4.073050 2.988925 5.801832 2.416363 1.449382 13 C 4.022412 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978030 5.883041 2.440264 3.839911 15 C 3.722924 3.832237 5.625977 2.926279 5.026780 16 C 1.734530 4.172448 7.185792 2.959168 4.270187 17 C 1.717148 6.250102 9.558298 5.018091 5.937010 18 C 2.539683 6.280590 8.835222 4.121771 5.351786 19 C 8.189206 11.526031 12.383212 8.033191 9.180703 20 C 3.984725 7.574061 9.560229 4.805091 6.063659 21 C 4.697106 8.643145 10.905238 6.122884 7.053163 22 C 6.072069 9.875640 11.720681 7.011830 7.963787 23 C 6.755771 10.156474 11.324555 6.812845 8.006218 24 C 6.293485 9.271624 10.038012 5.661769 7.151315 25 C 4.977499 7.949615 9.082775 4.524164 6.127869 26 C 5.240025 2.369646 3.620210 2.355026 2.963591 27 C 6.417393 3.621397 2.346265 2.649522 3.586774 28 C 7.575368 4.072701 1.343409 4.035244 4.585395 29 C 7.800302 3.615524 2.349150 4.945868 5.056261 30 C 6.866681 2.344419 3.607334 4.794238 4.632931 31 C 5.546920 1.353764 4.062536 3.678430 3.622237 32 H 8.060460 6.868063 6.608912 4.737079 3.123005 33 H 6.736592 3.340921 4.872372 4.247036 2.134494 34 H 4.172157 4.769328 5.748815 0.974185 3.198320 35 H 2.833386 2.248354 6.201323 3.358069 4.124224 36 H 2.453231 7.153043 10.636127 6.081895 6.862644 37 H 4.418210 8.633290 11.409614 6.617698 7.298958 38 H 6.771837 10.729852 12.762312 8.032233 8.812269 39 H 7.120624 9.730679 9.903447 5.851705 7.481969 40 H 4.918030 7.347168 8.085985 3.675525 5.629708 41 H 6.583255 4.511924 2.586328 2.261893 3.715155 42 H 8.832772 4.506222 2.588272 5.988721 6.018587 43 H 7.288761 2.556385 4.508353 5.760335 5.363473 44 H 4.097114 2.295555 6.134616 3.359190 2.079397 45 H 3.530524 3.835712 6.740343 2.707857 2.047267 46 H 4.207400 4.673337 5.547139 2.579953 5.133469 47 H 3.480958 4.402051 6.595016 3.917284 5.940508 48 H 4.618737 3.530178 4.882208 3.304297 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473425 6.435963 0.000000 9 N 9.216405 11.328368 7.629034 0.000000 10 C 1.319505 1.359532 5.760546 10.020673 0.000000 11 C 2.201843 1.320244 5.657550 11.368081 2.088464 12 C 2.434378 3.602291 3.347278 10.005237 3.473904 13 C 3.282047 4.362158 2.970696 10.018703 4.255712 14 C 4.613882 5.856261 2.477868 10.049938 5.710588 15 C 5.707379 6.851362 3.165287 10.352128 6.720546 16 C 4.743016 6.424459 1.301486 8.885932 6.002172 17 C 6.090694 8.070407 2.308050 7.753286 7.407925 18 C 5.294601 7.395848 1.381209 6.860332 6.601799 19 C 8.289436 10.453519 6.488479 1.157837 9.175799 20 C 5.682148 7.908245 2.466498 5.386131 6.914782 21 C 6.598066 8.843901 3.731615 4.830843 7.795110 22 C 7.319669 9.573966 4.876958 3.508104 8.414758 23 C 7.231915 9.452613 5.082731 2.596118 8.233740 24 C 6.405713 8.581824 4.250846 3.508976 7.402419 25 C 5.575034 7.767139 2.869437 4.832544 6.698361 26 C 3.972939 4.258240 4.435560 11.375898 4.570069 27 C 4.316515 4.308019 5.219141 11.591234 4.643499 28 C 5.381814 4.839926 6.567648 12.920565 5.459665 29 C 6.074519 5.303192 7.225238 13.982813 6.140639 30 C 5.835845 5.258894 6.684633 13.812721 6.084573 31 C 4.852363 4.754642 5.348541 12.571413 5.347475 32 H 2.099454 2.151859 6.391948 9.753989 1.080675 33 H 3.230116 2.150396 6.131985 12.297796 3.149647 34 H 3.202229 4.960391 1.985891 8.184143 4.322191 35 H 5.108401 6.104104 3.321248 10.944201 6.143617 36 H 6.966864 8.969680 3.350733 7.705715 8.273179 37 H 6.967437 9.163748 4.068529 5.637038 8.189706 38 H 8.153288 10.391119 5.836388 3.486782 9.220646 39 H 6.658687 8.728011 4.893578 3.488468 7.533890 40 H 5.153497 7.237516 2.520646 5.648570 6.247106 41 H 4.114011 4.384572 4.988236 10.816154 4.448953 42 H 7.011317 6.010291 8.300430 14.993483 6.949074 43 H 6.632547 5.939058 7.431595 14.704126 6.858798 44 H 3.263231 3.972657 4.035484 10.906199 4.128664 45 H 2.518331 4.195766 2.731534 9.136615 3.753641 46 H 5.580340 6.866374 2.969375 9.614860 6.580057 47 H 6.621921 7.852565 3.465356 10.532036 7.697610 48 H 6.029987 6.830432 4.170219 11.310429 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755474 2.547806 1.560030 0.000000 15 C 5.826347 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519007 1.506616 2.483366 17 C 7.215639 4.762441 4.811308 3.914166 4.678144 18 C 6.677825 4.354932 4.269541 3.669999 4.344970 19 C 10.407877 8.932817 8.938989 8.923504 9.256197 20 C 7.403223 5.333025 5.288322 4.936962 5.476376 21 C 8.391763 6.365258 6.524829 6.143532 6.766202 22 C 9.277797 7.445275 7.594954 7.343106 7.880551 23 C 9.278757 7.635903 7.630114 7.537702 7.919530 24 C 8.396164 6.804040 6.609789 6.600683 6.860328 25 C 7.412542 5.606927 5.352691 5.237719 5.549612 26 C 3.204912 2.506326 1.524001 2.531157 3.007154 27 C 3.587844 3.567803 2.536758 3.624013 3.676452 28 C 4.217581 4.697860 3.806900 4.769331 4.685512 29 C 4.521858 5.053483 4.347885 5.121483 5.139295 30 C 4.218850 4.367511 3.843107 4.414575 4.681708 31 C 3.563528 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181408 6.616779 7.566027 33 H 1.081521 2.857832 3.534894 4.811594 5.839039 34 H 4.335956 2.641027 1.931134 2.514723 3.078176 35 H 4.880566 2.763628 2.165413 1.093049 2.160093 36 H 8.138733 5.719277 5.869328 4.950119 5.679200 37 H 8.627283 6.511668 6.807057 6.303963 7.043401 38 H 10.116573 8.304759 8.554917 8.274617 8.861842 39 H 8.650877 7.269043 6.959440 7.081226 7.203124 40 H 6.859319 5.126769 4.640950 4.613296 4.772139 41 H 3.896885 3.818954 2.739077 3.875388 3.820023 42 H 5.345474 6.098429 5.430804 6.173394 6.108628 43 H 4.874330 5.044107 4.688132 5.085063 5.398924 44 H 2.738728 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997289 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711034 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765012 2.455297 2.420997 25 C 4.155518 3.758547 2.487136 3.722536 1.400320 26 C 3.861078 6.236531 5.759900 10.323070 6.779285 27 C 4.887446 7.253959 6.587899 10.602159 7.421271 28 C 6.137513 8.538922 7.937884 11.949951 8.802696 29 C 6.574840 8.974087 8.561759 12.972708 9.575967 30 C 5.854060 8.178067 7.946995 12.753231 9.093314 31 C 4.505957 6.812643 6.585397 11.492647 7.752480 32 H 6.796837 8.031591 7.134221 9.002417 7.239980 33 H 5.689144 7.595950 7.198525 11.306326 8.075355 34 H 2.495764 4.251783 3.235776 7.130276 3.835118 35 H 2.120691 4.258425 4.328405 9.804136 5.703483 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735478 2.724587 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185234 5.879296 4.636430 2.673536 3.405709 40 H 3.775723 4.026678 2.685354 4.598117 2.150420 41 H 4.926013 7.182856 6.340640 9.870753 6.988757 42 H 7.640074 10.040858 9.639957 13.998111 10.649514 43 H 6.487424 8.717772 8.630202 13.626601 9.850527 44 H 3.344543 5.071128 4.942032 9.817052 6.063128 45 H 2.570085 3.922071 3.504008 8.052614 4.427764 46 H 2.756713 4.791871 4.175186 8.555632 5.069988 47 H 2.695437 4.495011 4.396460 9.427630 5.581922 48 H 3.437629 5.711869 5.399781 10.230790 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039265 9.088214 9.051437 7.958905 6.743580 27 C 8.741857 9.660657 9.427675 8.221712 7.128737 28 C 10.123732 11.046646 10.796260 9.572098 8.499425 29 C 10.855949 11.877910 11.756395 10.590669 9.437926 30 C 10.305152 11.424353 11.464035 10.394460 9.156283 31 C 8.941876 10.082106 10.177189 9.156390 7.889054 32 H 8.037862 8.492142 8.202408 7.416465 6.900936 33 H 9.087124 10.060657 10.124579 9.229555 8.163894 34 H 5.159277 6.045111 5.876338 4.760271 3.578625 35 H 6.797744 8.069431 8.394877 7.546076 6.169952 36 H 2.925081 4.245386 5.260858 5.279032 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330688 9.134850 8.768144 7.507083 6.515311 42 H 11.935336 12.947750 12.800227 11.615191 10.482595 43 H 11.012036 12.183274 12.308778 11.288457 10.018302 44 H 7.008969 8.169723 8.489837 7.733248 6.498570 45 H 5.362466 6.454205 6.740749 6.028587 4.845908 46 H 6.426896 7.412566 7.281952 6.126550 4.895074 47 H 6.781602 7.935097 8.076604 7.110914 5.798663 48 H 7.826550 8.927472 8.917199 7.806490 6.524541 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469487 6.254178 7.026250 7.080646 33 H 3.040255 3.527251 3.895278 3.877548 3.430220 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064977 36 H 7.287525 8.327886 9.606345 10.008031 9.165496 37 H 8.326422 9.167698 10.531444 11.147434 10.472952 38 H 10.061835 10.679246 12.065388 12.865170 12.364992 39 H 8.196436 8.277198 9.579713 10.692819 10.636779 40 H 5.934635 6.204064 7.555327 8.545895 8.357359 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987367 4.914032 4.965437 4.031945 45 H 3.457134 4.471222 5.688211 6.113001 5.416576 46 H 3.348272 3.695839 4.802794 5.519161 5.292183 47 H 4.008167 4.731925 5.658275 5.991892 5.437160 48 H 2.668165 3.178420 3.940010 4.283143 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384124 0.000000 33 H 2.974546 4.164678 0.000000 34 H 4.434888 4.950614 4.913426 0.000000 35 H 2.795593 7.125433 4.725419 3.519428 0.000000 36 H 7.804267 8.852295 8.521398 5.292205 5.201298 37 H 9.091315 8.502460 9.252828 5.688015 6.804482 38 H 11.009249 9.259742 10.901139 7.068914 8.938571 39 H 9.471136 7.452696 9.514687 5.040314 8.089229 40 H 7.146269 6.508824 7.576470 2.788280 5.628599 41 H 3.371775 5.127278 4.112855 3.184806 4.515876 42 H 3.388295 7.785680 4.639511 6.936893 6.027647 43 H 2.134419 7.874712 3.947426 6.557148 4.532980 44 H 2.797410 5.164552 2.698691 3.628768 2.582694 45 H 4.098318 4.601373 3.800511 2.523083 3.094027 46 H 4.289816 7.314886 6.172589 2.630110 3.062831 47 H 4.443120 8.542948 6.760331 3.901385 2.515377 48 H 3.113498 7.776573 5.645931 3.730011 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479669 0.000000 41 H 8.259627 8.869274 10.176444 7.457804 5.543099 42 H 11.070239 12.230530 13.939309 11.678443 9.571273 43 H 9.653208 11.094012 13.090611 11.585124 9.263793 44 H 5.957509 7.007662 8.972114 8.262028 6.071086 45 H 4.828182 5.471321 7.275500 6.600936 4.537701 46 H 5.804943 6.862505 8.439996 6.354697 4.010018 47 H 5.388616 6.970181 8.868770 7.527592 5.132642 48 H 6.710725 8.106135 9.919336 8.072237 5.681526 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962648 4.503875 0.000000 45 H 4.552243 7.168348 6.065372 1.778310 0.000000 46 H 3.524322 6.482467 6.128962 4.755612 4.375893 47 H 4.897004 6.912709 6.021865 4.917777 4.847730 48 H 3.518100 5.185991 4.624885 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360629 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118200307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000005 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2269 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2242 204. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000078 -0.000003202 -0.000001491 2 9 -0.000001070 -0.000001363 -0.000000263 3 9 0.000001195 0.000003280 0.000001102 4 8 0.000000494 0.000000975 0.000000288 5 7 -0.000002314 0.000000732 0.000000991 6 7 -0.000002211 0.000001515 0.000001493 7 7 -0.000003175 0.000002303 0.000002083 8 7 0.000000573 -0.000001026 -0.000000627 9 7 0.000001247 0.000001186 0.000000143 10 6 -0.000002787 0.000002538 0.000001793 11 6 -0.000002579 0.000001487 0.000001401 12 6 -0.000001569 -0.000000319 0.000000331 13 6 -0.000000042 -0.000000047 0.000000118 14 6 0.000000593 -0.000001215 -0.000000630 15 6 0.000002082 -0.000000907 -0.000001030 16 6 0.000000432 -0.000001606 -0.000000914 17 6 0.000000235 -0.000002947 -0.000001332 18 6 0.000000476 -0.000001726 -0.000000788 19 6 0.000001263 0.000000622 0.000000140 20 6 0.000000584 -0.000001066 -0.000000726 21 6 0.000000167 -0.000001618 -0.000000823 22 6 0.000000140 -0.000001005 -0.000000495 23 6 0.000000823 0.000000162 -0.000000302 24 6 0.000001404 0.000000716 -0.000000338 25 6 0.000001176 0.000000084 -0.000000286 26 6 0.000000031 0.000000455 0.000000298 27 6 0.000000681 0.000001668 0.000000516 28 6 0.000000714 0.000002151 0.000000599 29 6 0.000000181 0.000001394 0.000000613 30 6 -0.000000335 0.000000210 0.000000133 31 6 -0.000000449 -0.000000184 -0.000000067 32 1 -0.000003092 0.000003164 0.000002343 33 1 -0.000002782 0.000000938 0.000001269 34 1 0.000000531 0.000000629 0.000000070 35 1 0.000000160 -0.000001895 -0.000000882 36 1 -0.000000077 -0.000003673 -0.000001576 37 1 -0.000000406 -0.000002553 -0.000000987 38 1 -0.000000076 -0.000001523 -0.000000634 39 1 0.000001931 0.000001582 0.000000135 40 1 0.000001626 0.000000539 -0.000000226 41 1 0.000001008 0.000002273 0.000000708 42 1 0.000000272 0.000001766 0.000000718 43 1 -0.000000768 -0.000000409 0.000000072 44 1 -0.000001985 -0.000000963 0.000000194 45 1 -0.000001625 -0.000000635 0.000000192 46 1 0.000002500 -0.000000167 -0.000000846 47 1 0.000002547 -0.000001723 -0.000001540 48 1 0.000002197 -0.000000597 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000063 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= 9.09D-13 DEPred=-2.47D-11 R=-3.68D-02 Trust test=-3.68D-02 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-9.73386512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495695D-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 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 -0.00000 2.73893 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95463 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.739795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.944634 6.662051 2 9 0 -2.015814 10.801265 2.890758 3 9 0 2.345757 9.537579 -0.061183 4 8 0 1.107314 8.410648 4.436708 5 7 0 1.135628 11.166858 5.059076 6 7 0 2.179982 10.896510 5.867486 7 7 0 2.709437 12.546119 4.417489 8 7 0 -0.482218 7.355783 6.490054 9 7 0 3.711445 4.228804 12.043191 10 6 0 3.096568 11.747771 5.447585 11 6 0 1.470225 12.146303 4.199440 12 6 0 -0.086490 10.391527 5.136532 13 6 0 -0.045268 9.172139 4.180294 14 6 0 -1.329628 8.305965 4.364291 15 6 0 -1.301501 7.077254 3.445367 16 6 0 -1.462135 7.859052 5.796982 17 6 0 -2.194842 7.254633 8.034006 18 6 0 -0.875708 7.013219 7.768941 19 6 0 2.937645 4.701805 11.323405 20 6 0 0.107759 6.425899 8.697055 21 6 0 -0.142585 6.375393 10.074521 22 6 0 0.779812 5.808014 10.939366 23 6 0 1.975769 5.288782 10.429590 24 6 0 2.242242 5.341712 9.057259 25 6 0 1.310299 5.908170 8.200314 26 6 0 0.058550 9.665425 2.742076 27 6 0 1.172729 9.356793 1.962744 28 6 0 1.261842 9.847919 0.669272 29 6 0 0.281025 10.645948 0.102853 30 6 0 -0.835392 10.960037 0.871427 31 6 0 -0.924256 10.467939 2.162696 32 1 0 4.075215 11.799025 5.903087 33 1 0 0.787062 12.529989 3.453947 34 1 0 0.981006 7.981530 5.302121 35 1 0 -2.195640 8.925340 4.117001 36 1 0 -2.751463 7.049446 8.936297 37 1 0 -1.056423 6.797219 10.478934 38 1 0 0.584985 5.772003 12.005132 39 1 0 3.171314 4.938356 8.670626 40 1 0 1.505915 5.946864 7.135008 41 1 0 1.964473 8.741320 2.369803 42 1 0 0.393650 11.009090 -0.911522 43 1 0 -1.635856 11.580324 0.485804 44 1 0 -0.933767 11.037849 4.901423 45 1 0 -0.172747 10.050795 6.169870 46 1 0 -0.412608 6.478405 3.654141 47 1 0 -2.188502 6.461709 3.609469 48 1 0 -1.281059 7.383847 2.397175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824973 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662367 4.225985 4.799451 0.000000 5 N 5.454530 3.842766 5.507814 2.825746 0.000000 6 N 5.983001 5.145356 6.084676 3.062230 1.348069 7 N 7.641303 5.263404 5.407594 4.435008 2.188806 8 N 2.555611 5.213271 7.461661 2.802781 4.380572 9 N 9.344181 12.639849 13.287740 9.062444 10.175917 10 C 7.256616 5.793936 5.982907 4.014399 2.081751 11 C 6.585813 3.959071 5.071973 3.760734 1.345452 12 C 4.073013 2.988926 5.801835 2.416362 1.449382 13 C 4.022397 2.863566 4.882691 1.405013 2.479048 14 C 2.842274 2.978033 5.883039 2.440264 3.839912 15 C 3.722949 3.832244 5.625974 2.926275 5.026780 16 C 1.734530 4.172447 7.185790 2.959167 4.270182 17 C 1.717148 6.250093 9.558293 5.018083 5.936981 18 C 2.539682 6.280591 8.835218 4.121767 5.351781 19 C 8.189204 11.526045 12.383209 8.033195 9.180740 20 C 3.984724 7.574066 9.560225 4.805090 6.063670 21 C 4.697108 8.643135 10.905216 6.122862 7.053130 22 C 6.072069 9.875636 11.720662 7.011813 7.963770 23 C 6.755769 10.156486 11.324552 6.812848 8.006250 24 C 6.293481 9.271651 10.038027 5.661795 7.151391 25 C 4.977495 7.949641 9.082791 4.524193 6.127943 26 C 5.240015 2.369647 3.620210 2.355026 2.963593 27 C 6.417386 3.621397 2.346265 2.649522 3.586779 28 C 7.575362 4.072701 1.343409 4.035245 4.585402 29 C 7.800294 3.615523 2.349150 4.945869 5.056268 30 C 6.866670 2.344419 3.607334 4.794238 4.632936 31 C 5.546908 1.353765 4.062536 3.678431 3.622240 32 H 8.060420 6.868063 6.608908 4.737067 3.123005 33 H 6.736557 3.340925 4.872390 4.247041 2.134494 34 H 4.172147 4.769330 5.748814 0.974185 3.198327 35 H 2.833385 2.248357 6.201318 3.358069 4.124228 36 H 2.453233 7.153033 10.636122 6.081885 6.862609 37 H 4.418213 8.633263 11.409577 6.617659 7.298883 38 H 6.771840 10.729840 12.762282 8.032205 8.812228 39 H 7.120620 9.730718 9.903478 5.851749 7.482082 40 H 4.918023 7.347207 8.086021 3.675587 5.629827 41 H 6.583249 4.511924 2.586329 2.261893 3.715160 42 H 8.832765 4.506222 2.588271 5.988722 6.018593 43 H 7.288749 2.556384 4.508353 5.760336 5.363477 44 H 4.097074 2.295555 6.134618 3.359190 2.079397 45 H 3.530479 3.835711 6.740346 2.707857 2.047267 46 H 4.207423 4.673344 5.547140 2.579949 5.133466 47 H 3.480997 4.402058 6.595010 3.917281 5.940507 48 H 4.618760 3.530190 4.882201 3.304291 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473438 6.435975 0.000000 9 N 9.216453 11.328419 7.629032 0.000000 10 C 1.319505 1.359532 5.760557 10.020726 0.000000 11 C 2.201843 1.320244 5.657563 11.368125 2.088464 12 C 2.434378 3.602290 3.347292 10.005269 3.473904 13 C 3.282044 4.362156 2.970701 10.018712 4.255707 14 C 4.613879 5.856261 2.477865 10.049933 5.710584 15 C 5.707372 6.851360 3.165268 10.352094 6.720537 16 C 4.743009 6.424454 1.301486 8.885930 6.002165 17 C 6.090662 8.070376 2.308051 7.753284 7.407894 18 C 5.294594 7.395843 1.381209 6.860331 6.601793 19 C 8.289480 10.453565 6.488478 1.157837 9.175846 20 C 5.682159 7.908256 2.466497 5.386130 6.914793 21 C 6.598027 8.843862 3.731610 4.830844 7.795069 22 C 7.319648 9.573944 4.876955 3.508105 8.414734 23 C 7.231951 9.452649 5.082729 2.596118 8.233778 24 C 6.405803 8.581912 4.250848 3.508975 7.402514 25 C 5.575120 7.767220 2.869441 4.832543 6.698448 26 C 3.972937 4.258240 4.435563 11.375905 4.570065 27 C 4.316514 4.308022 5.219140 11.591236 4.643496 28 C 5.381816 4.839933 6.567647 12.920566 5.459664 29 C 6.074522 5.303200 7.225238 13.982817 6.140640 30 C 5.835847 5.258900 6.684635 13.812730 6.084575 31 C 4.852364 4.754645 5.348545 12.571424 5.347475 32 H 2.099454 2.151859 6.391958 9.754048 1.080675 33 H 3.230117 2.150396 6.132000 12.297837 3.149647 34 H 3.202232 4.960396 1.985892 8.184147 4.322191 35 H 5.108403 6.104107 3.321250 10.944203 6.143618 36 H 6.966825 8.969641 3.350734 7.705711 8.273140 37 H 6.967350 9.163660 4.068521 5.637040 8.189614 38 H 8.153238 10.391067 5.836383 3.486784 9.220590 39 H 6.658824 8.728148 4.893582 3.488466 7.534037 40 H 5.153638 7.237648 2.520653 5.648570 6.247248 41 H 4.114009 4.384574 4.988234 10.816152 4.448947 42 H 7.011320 6.010299 8.300430 14.993486 6.949076 43 H 6.632550 5.939064 7.431597 14.704137 6.858801 44 H 3.263233 3.972658 4.035499 10.906233 4.128666 45 H 2.518334 4.195767 2.731552 9.136652 3.753644 46 H 5.580329 6.866369 2.969350 9.614815 6.580044 47 H 6.621915 7.852563 3.465335 10.531994 7.697603 48 H 6.029981 6.830431 4.170203 11.310394 6.892928 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755476 2.547807 1.560030 0.000000 15 C 5.826350 3.914166 2.550839 1.534582 0.000000 16 C 5.434279 2.956691 2.519005 1.506616 2.483366 17 C 7.215611 4.762417 4.811298 3.914167 4.678155 18 C 6.677821 4.354930 4.269538 3.669997 4.344962 19 C 10.407917 8.932846 8.938998 8.923500 9.256165 20 C 7.403234 5.333035 5.288324 4.936959 5.476358 21 C 8.391729 6.365235 6.524811 6.143525 6.766193 22 C 9.277779 7.445264 7.594942 7.343099 7.880537 23 C 9.278789 7.635927 7.630121 7.537698 7.919501 24 C 8.396241 6.804097 6.609815 6.600681 6.860288 25 C 7.412615 5.606984 5.352720 5.237719 5.549574 26 C 3.204917 2.506328 1.524002 2.531157 3.007156 27 C 3.587852 3.567805 2.536759 3.624012 3.676449 28 C 4.217592 4.697863 3.806901 4.769330 4.685511 29 C 4.521868 5.053486 4.347886 5.121483 5.139296 30 C 4.218858 4.367513 3.843108 4.414575 4.681712 31 C 3.563534 3.090532 2.553903 3.112150 3.644764 32 H 3.131930 4.459646 5.181402 6.616773 7.566015 33 H 1.081521 2.857832 3.534900 4.811599 5.839049 34 H 4.335963 2.641033 1.931135 2.514719 3.078163 35 H 4.880570 2.763632 2.165414 1.093049 2.160093 36 H 8.138698 5.719249 5.869316 4.950120 5.679214 37 H 8.627206 6.511612 6.807021 6.303952 7.043404 38 H 10.116529 8.304731 8.554895 8.274609 8.861833 39 H 8.650994 7.269125 6.959482 7.081228 7.203075 40 H 6.859437 5.126860 4.641002 4.613300 4.772087 41 H 3.896892 3.818955 2.739077 3.875386 3.820018 42 H 5.345485 6.098432 5.430804 6.173393 6.108630 43 H 4.874338 5.044109 4.688132 5.085063 5.398930 44 H 2.738727 1.091277 2.188682 2.812189 4.235757 45 H 3.312567 1.091479 2.178692 2.764583 4.187953 46 H 5.997290 4.197185 2.769112 2.164535 1.091942 47 H 6.785938 4.711034 3.502245 2.169954 1.092060 48 H 5.787807 4.239954 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737417 6.609046 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715909 3.024652 2.501996 3.721348 1.400941 22 C 5.973039 4.402543 3.774236 2.455082 2.421032 23 C 6.315578 5.195901 4.264230 1.438281 2.790013 24 C 5.539749 4.939031 3.765011 2.455297 2.420997 25 C 4.155519 3.758541 2.487135 3.722535 1.400321 26 C 3.861077 6.236523 5.759897 10.323077 6.779286 27 C 4.887444 7.253953 6.587895 10.602161 7.421270 28 C 6.137511 8.538917 7.937881 11.949952 8.802694 29 C 6.574838 8.974081 8.561756 12.972712 9.575967 30 C 5.854058 8.178060 7.946993 12.753239 9.093316 31 C 4.505955 6.812636 6.585395 11.492657 7.752482 32 H 6.796829 8.031558 7.134213 9.002469 7.239990 33 H 5.689143 7.595925 7.198524 11.306363 8.075367 34 H 2.495761 4.251774 3.235771 7.130280 3.835117 35 H 2.120692 4.258426 4.328406 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601185 2.936187 37 H 4.817963 2.735488 2.724586 4.588733 2.160623 38 H 6.862041 5.069070 4.649683 2.673029 3.405686 39 H 6.185236 5.879290 4.636429 2.673536 3.405709 40 H 3.775725 4.026668 2.685351 4.598118 2.150419 41 H 4.926012 7.182850 6.340636 9.870751 6.988754 42 H 7.640072 10.040853 9.639954 13.998114 10.649513 43 H 6.487422 8.717765 8.630200 13.626611 9.850529 44 H 3.344539 5.071105 4.942032 9.817083 6.063141 45 H 2.570078 3.922040 3.504005 8.052649 4.427778 46 H 2.756712 4.791879 4.175173 8.555589 5.069962 47 H 2.695439 4.495031 4.396453 9.427590 5.581902 48 H 3.437629 5.711879 5.399773 10.230757 6.521884 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428676 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039248 9.088201 9.051442 7.958928 6.743604 27 C 8.741837 9.660640 9.427676 8.221732 7.128759 28 C 10.123712 11.046629 10.796260 9.572116 8.499444 29 C 10.855931 11.877896 11.756398 10.590688 9.437945 30 C 10.305138 11.424343 11.464041 10.394482 9.156305 31 C 8.941862 10.082097 10.177197 9.156413 7.889078 32 H 8.037816 8.492114 8.202449 7.416568 6.901027 33 H 9.087095 10.060642 10.124609 9.229626 8.163961 34 H 5.159257 6.045096 5.876341 4.760296 3.578656 35 H 6.797742 8.069430 8.394878 7.546081 6.169956 36 H 2.925088 4.245390 5.260854 5.279022 4.282767 37 H 1.084706 2.135951 3.387035 3.875675 3.403512 38 H 2.149581 1.084026 2.156412 3.409048 3.875728 39 H 3.875297 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392360 2.145561 1.083807 41 H 8.330665 9.134830 8.768142 7.507100 6.515331 42 H 11.935319 12.947736 12.800229 11.615209 10.482613 43 H 11.012022 12.183266 12.308786 11.288479 10.018324 44 H 7.008951 8.169717 8.489864 7.733303 6.498624 45 H 5.362442 6.454197 6.740779 6.028652 4.845974 46 H 6.426881 7.412543 7.281913 6.126498 4.895024 47 H 6.781602 7.935087 8.076569 7.110858 5.798609 48 H 7.826541 8.927456 8.917170 7.806451 6.524506 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824256 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538757 5.469481 6.254174 7.026249 7.080646 33 H 3.040266 3.527266 3.895296 3.877566 3.430235 34 H 3.200040 3.616565 5.002556 5.884002 5.639313 35 H 2.742174 4.021553 4.969122 5.020732 4.064975 36 H 7.287516 8.327879 9.606340 10.008024 9.165488 37 H 8.326388 9.167662 10.531409 11.147401 10.472922 38 H 10.061813 10.679219 12.065361 12.865146 12.364973 39 H 8.196474 8.277234 9.579747 10.692853 10.636815 40 H 5.934679 6.204108 7.555366 8.545932 8.357396 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744270 3.987369 4.914034 4.965439 4.031947 45 H 3.457134 4.471225 5.688214 6.113004 5.416578 46 H 3.348276 3.695840 4.802796 5.519166 5.292190 47 H 4.008168 4.731922 5.658272 5.991892 5.437162 48 H 2.668166 3.178415 3.940006 4.283144 3.913523 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974557 4.164678 0.000000 34 H 4.434889 4.950612 4.913435 0.000000 35 H 2.795593 7.125433 4.725426 3.519427 0.000000 36 H 7.804258 8.852254 8.521366 5.292196 5.201300 37 H 9.091285 8.502362 9.252758 5.687979 6.804476 38 H 11.009231 9.259679 10.901100 7.068890 8.938569 39 H 9.471174 7.452858 9.514794 5.040356 8.089236 40 H 7.146310 6.508973 7.576576 2.788346 5.628605 41 H 3.371774 5.127269 4.112868 3.184804 4.515873 42 H 3.388295 7.785680 4.639529 6.936892 6.027644 43 H 2.134418 7.874713 3.947438 6.557148 4.532978 44 H 2.797412 5.164554 2.698689 3.628773 2.582699 45 H 4.098319 4.601376 3.800510 2.523091 3.094029 46 H 4.289822 7.314869 6.172598 2.630092 3.062831 47 H 4.443123 8.542937 6.760340 3.901372 2.515376 48 H 3.113505 7.776560 5.645943 3.729996 2.484042 36 37 38 39 40 36 H 0.000000 37 H 2.305755 0.000000 38 H 4.709723 2.464664 0.000000 39 H 6.293375 4.959749 4.301511 0.000000 40 H 4.752430 4.297734 4.959515 2.479670 0.000000 41 H 8.259621 8.869236 10.176414 7.457839 5.543144 42 H 11.070233 12.230497 13.939284 11.678476 9.571308 43 H 9.653199 11.093983 13.090593 11.585160 9.263828 44 H 5.957481 7.007611 8.972091 8.262105 6.071168 45 H 4.828146 5.471259 7.275473 6.601027 4.537802 46 H 5.804955 6.862502 8.439979 6.354634 4.009951 47 H 5.388642 6.970202 8.868770 7.527519 5.132564 48 H 6.710740 8.106134 9.919325 8.072189 5.681480 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962650 4.503876 0.000000 45 H 4.552246 7.168351 6.065373 1.778309 0.000000 46 H 3.524319 6.482472 6.128970 4.755612 4.375888 47 H 4.896999 6.912709 6.021869 4.917780 4.847727 48 H 3.518091 5.185992 4.624893 4.443377 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360631 0.0722587 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9116505750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000001 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3467 3384. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2946 896. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000050 -0.000003240 -0.000001390 2 9 -0.000000864 -0.000001480 -0.000000340 3 9 0.000001337 0.000003260 0.000000974 4 8 0.000000580 0.000001047 0.000000029 5 7 -0.000001686 0.000001034 0.000001098 6 7 -0.000002209 0.000001086 0.000000768 7 7 -0.000002974 0.000002072 0.000001523 8 7 0.000000519 -0.000000949 -0.000000476 9 7 0.000001152 0.000001267 0.000000102 10 6 -0.000003287 0.000002837 0.000002713 11 6 -0.000002902 0.000001426 0.000001578 12 6 -0.000001827 -0.000000268 0.000000436 13 6 0.000000026 0.000000168 -0.000000335 14 6 0.000000492 -0.000001287 -0.000000782 15 6 0.000002151 -0.000000845 -0.000001049 16 6 0.000000613 -0.000001724 -0.000000952 17 6 0.000000195 -0.000002956 -0.000001476 18 6 0.000000400 -0.000001761 -0.000000670 19 6 0.000001221 0.000000639 0.000000062 20 6 0.000000735 -0.000001103 -0.000000733 21 6 0.000000133 -0.000001739 -0.000000841 22 6 0.000000352 -0.000001129 -0.000000633 23 6 0.000000889 0.000000146 -0.000000437 24 6 0.000001518 0.000000634 0.000000225 25 6 0.000001007 0.000000306 -0.000000260 26 6 -0.000000035 0.000000517 0.000000230 27 6 0.000000573 0.000001756 0.000000505 28 6 0.000000622 0.000002047 0.000001025 29 6 0.000000291 0.000001364 0.000000439 30 6 -0.000000432 0.000000221 0.000000271 31 6 -0.000000494 -0.000000195 0.000000358 32 1 -0.000003021 0.000003211 0.000002288 33 1 -0.000002757 0.000000858 0.000001266 34 1 0.000000539 0.000000502 0.000000336 35 1 0.000000139 -0.000001757 -0.000000864 36 1 -0.000000056 -0.000003603 -0.000001683 37 1 -0.000000427 -0.000002645 -0.000001007 38 1 -0.000000103 -0.000001582 -0.000000644 39 1 0.000001892 0.000001680 0.000000136 40 1 0.000001661 0.000000589 -0.000000260 41 1 0.000001018 0.000002280 0.000000642 42 1 0.000000251 0.000001797 0.000000666 43 1 -0.000000753 -0.000000379 0.000000017 44 1 -0.000002028 -0.000000934 0.000000148 45 1 -0.000001517 -0.000000644 0.000000257 46 1 0.000002478 -0.000000186 -0.000000839 47 1 0.000002476 -0.000001755 -0.000001528 48 1 0.000002165 -0.000000583 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000100 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= 3.32D-11 DEPred=-3.74D-11 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.74566020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495717D-03 Quartic linear search produced a step of -0.74213. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 -0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73893 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R27 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 0.00000 2.78601 R32 2.71796 0.00000 -0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 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1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 -0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 0.00000 2.25655 A6 1.79049 -0.00000 -0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A8 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A9 2.00661 0.00000 -0.00000 0.00000 0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 -0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 -0.00000 -0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 -0.00000 0.00000 -0.00000 1.94487 A16 1.90321 0.00000 -0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 -0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 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D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02563 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 -0.00000 -0.00000 -0.00000 3.13632 D105 -0.02020 -0.00000 -0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 0.00000 -0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.129854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.944594 6.662039 2 9 0 -2.015807 10.801278 2.890771 3 9 0 2.345746 9.537575 -0.061189 4 8 0 1.107306 8.410626 4.436697 5 7 0 1.135650 11.166837 5.059072 6 7 0 2.180005 10.896481 5.867478 7 7 0 2.709464 12.546092 4.417484 8 7 0 -0.482222 7.355791 6.490057 9 7 0 3.711460 4.228857 12.043207 10 6 0 3.096593 11.747742 5.447579 11 6 0 1.470249 12.146282 4.199438 12 6 0 -0.086474 10.391516 5.136534 13 6 0 -0.045269 9.172130 4.180292 14 6 0 -1.329638 8.305970 4.364293 15 6 0 -1.301535 7.077267 3.445358 16 6 0 -1.462142 7.859048 5.796981 17 6 0 -2.194855 7.254597 8.033995 18 6 0 -0.875715 7.013209 7.768939 19 6 0 2.937657 4.701847 11.323417 20 6 0 0.107757 6.425902 8.697055 21 6 0 -0.142610 6.375355 10.074516 22 6 0 0.779792 5.807989 10.939365 23 6 0 1.975776 5.288811 10.429598 24 6 0 2.242271 5.341780 9.057273 25 6 0 1.310324 5.908226 8.200324 26 6 0 0.058547 9.665422 2.742076 27 6 0 1.172722 9.356786 1.962739 28 6 0 1.261835 9.847918 0.669270 29 6 0 0.281023 10.645958 0.102858 30 6 0 -0.835390 10.960052 0.871437 31 6 0 -0.924254 10.467947 2.162704 32 1 0 4.075241 11.798990 5.903078 33 1 0 0.787086 12.529972 3.453946 34 1 0 0.981002 7.981517 5.302115 35 1 0 -2.195644 8.925359 4.117015 36 1 0 -2.751480 7.049396 8.936280 37 1 0 -1.056470 6.797138 10.478923 38 1 0 0.584948 5.771948 12.005126 39 1 0 3.171363 4.938465 8.670647 40 1 0 1.505957 5.946949 7.135023 41 1 0 1.964463 8.741305 2.369792 42 1 0 0.393646 11.009105 -0.911516 43 1 0 -1.635850 11.580347 0.485820 44 1 0 -0.933747 11.037846 4.901432 45 1 0 -0.172726 10.050782 6.169871 46 1 0 -0.412647 6.478405 3.654119 47 1 0 -2.188542 6.461731 3.609464 48 1 0 -1.281100 7.383868 2.397169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824989 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662375 4.225984 4.799451 0.000000 5 N 5.454567 3.842765 5.507804 2.825748 0.000000 6 N 5.983039 5.145356 6.084669 3.062237 1.348069 7 N 7.641340 5.263403 5.407586 4.435015 2.188806 8 N 2.555611 5.213264 7.461663 2.802778 4.380559 9 N 9.344183 12.639834 13.287741 9.062439 10.175878 10 C 7.256654 5.793936 5.982904 4.014410 2.081751 11 C 6.585848 3.959070 5.071962 3.760738 1.345452 12 C 4.073047 2.988926 5.801830 2.416363 1.449382 13 C 4.022411 2.863565 4.882691 1.405013 2.479048 14 C 2.842272 2.978029 5.883043 2.440265 3.839911 15 C 3.722926 3.832234 5.625980 2.926280 5.026781 16 C 1.734530 4.172448 7.185793 2.959167 4.270187 17 C 1.717148 6.250101 9.558297 5.018089 5.937006 18 C 2.539682 6.280590 8.835222 4.121769 5.351784 19 C 8.189205 11.526031 12.383210 8.033190 9.180705 20 C 3.984725 7.574060 9.560228 4.805089 6.063658 21 C 4.697107 8.643139 10.905231 6.122877 7.053149 22 C 6.072069 9.875635 11.720674 7.011824 7.963776 23 C 6.755771 10.156474 11.324553 6.812844 8.006220 24 C 6.293484 9.271629 10.038016 5.661774 7.151329 25 C 4.977498 7.949621 9.082779 4.524170 6.127884 26 C 5.240025 2.369647 3.620210 2.355026 2.963590 27 C 6.417393 3.621397 2.346265 2.649522 3.586773 28 C 7.575369 4.072701 1.343409 4.035244 4.585393 29 C 7.800303 3.615524 2.349150 4.945868 5.056260 30 C 6.866681 2.344419 3.607334 4.794238 4.632930 31 C 5.546920 1.353765 4.062536 3.678430 3.622236 32 H 8.060458 6.868063 6.608906 4.737080 3.123005 33 H 6.736589 3.340922 4.872376 4.247041 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198320 35 H 2.833386 2.248352 6.201324 3.358069 4.124223 36 H 2.453231 7.153042 10.636127 6.081893 6.862640 37 H 4.418211 8.633279 11.409602 6.617686 7.298934 38 H 6.771838 10.729845 12.762301 8.032223 8.812251 39 H 7.120623 9.730688 9.903455 5.851715 7.481993 40 H 4.918028 7.347178 8.085995 3.675540 5.629736 41 H 6.583255 4.511924 2.586328 2.261893 3.715153 42 H 8.832773 4.506222 2.588271 5.988721 6.018585 43 H 7.288761 2.556385 4.508353 5.760335 5.363473 44 H 4.097111 2.295556 6.134615 3.359191 2.079397 45 H 3.530521 3.835713 6.740342 2.707857 2.047267 46 H 4.207402 4.673334 5.547140 2.579954 5.133470 47 H 3.480960 4.402048 6.595019 3.917284 5.940508 48 H 4.618738 3.530174 4.882212 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473426 6.435964 0.000000 9 N 9.216409 11.328373 7.629034 0.000000 10 C 1.319505 1.359532 5.760547 10.020679 0.000000 11 C 2.201843 1.320244 5.657551 11.368085 2.088464 12 C 2.434378 3.602291 3.347277 10.005239 3.473905 13 C 3.282046 4.362159 2.970695 10.018702 4.255713 14 C 4.613882 5.856262 2.477868 10.049938 5.710589 15 C 5.707380 6.851364 3.165287 10.352128 6.720547 16 C 4.743016 6.424460 1.301486 8.885932 6.002173 17 C 6.090691 8.070403 2.308050 7.753286 7.407922 18 C 5.294600 7.395847 1.381209 6.860332 6.601799 19 C 8.289439 10.453524 6.488479 1.157837 9.175804 20 C 5.682148 7.908245 2.466498 5.386131 6.914783 21 C 6.598052 8.843886 3.731613 4.830844 7.795095 22 C 7.319658 9.573954 4.876957 3.508105 8.414745 23 C 7.231917 9.452616 5.082731 2.596118 8.233744 24 C 6.405730 8.581843 4.250847 3.508976 7.402439 25 C 5.575053 7.767158 2.869439 4.832544 6.698381 26 C 3.972937 4.258241 4.435559 11.375898 4.570068 27 C 4.316511 4.308019 5.219140 11.591233 4.643497 28 C 5.381811 4.839926 6.567647 12.920563 5.459661 29 C 6.074516 5.303192 7.225237 13.982812 6.140636 30 C 5.835843 5.258893 6.684632 13.812721 6.084572 31 C 4.852362 4.754643 5.348541 12.571413 5.347475 32 H 2.099454 2.151859 6.391950 9.753996 1.080675 33 H 3.230116 2.150396 6.131986 12.297800 3.149647 34 H 3.202228 4.960393 1.985891 8.184142 4.322192 35 H 5.108400 6.104103 3.321248 10.944201 6.143616 36 H 6.966861 8.969676 3.350733 7.705713 8.273176 37 H 6.967410 9.163720 4.068526 5.637039 8.189678 38 H 8.153268 10.391098 5.836386 3.486783 9.220624 39 H 6.658717 8.728043 4.893580 3.488468 7.533924 40 H 5.153531 7.237551 2.520650 5.648570 6.247143 41 H 4.114007 4.384573 4.988236 10.816152 4.448950 42 H 7.011313 6.010290 8.300429 14.993482 6.949071 43 H 6.632546 5.939058 7.431594 14.704126 6.858797 44 H 3.263232 3.972656 4.035484 10.906201 4.128664 45 H 2.518332 4.195766 2.731534 9.136617 3.753642 46 H 5.580341 6.866377 2.969376 9.614860 6.580059 47 H 6.621921 7.852567 3.465356 10.532036 7.697612 48 H 6.029988 6.830435 4.170220 11.310429 6.892938 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434283 2.956695 2.519006 1.506616 2.483366 17 C 7.215636 4.762438 4.811307 3.914167 4.678146 18 C 6.677824 4.354930 4.269539 3.669999 4.344971 19 C 10.407881 8.932818 8.938989 8.923504 9.256197 20 C 7.403222 5.333024 5.288321 4.936962 5.476377 21 C 8.391749 6.365247 6.524822 6.143530 6.766204 22 C 9.277785 7.445266 7.594948 7.343104 7.880553 23 C 9.278759 7.635903 7.630113 7.537702 7.919530 24 C 8.396180 6.804050 6.609794 6.600684 6.860325 25 C 7.412558 5.606938 5.352697 5.237720 5.549609 26 C 3.204914 2.506326 1.524001 2.531157 3.007154 27 C 3.587846 3.567802 2.536758 3.624014 3.676454 28 C 4.217582 4.697859 3.806900 4.769332 4.685514 29 C 4.521859 5.053483 4.347885 5.121484 5.139295 30 C 4.218851 4.367511 3.843107 4.414575 4.681707 31 C 3.563529 3.090530 2.553902 3.112149 3.644758 32 H 3.131930 4.459647 5.181408 6.616779 7.566028 33 H 1.081521 2.857832 3.534897 4.811595 5.839042 34 H 4.335958 2.641026 1.931134 2.514724 3.078179 35 H 4.880565 2.763627 2.165413 1.093049 2.160093 36 H 8.138729 5.719274 5.869326 4.950119 5.679202 37 H 8.627258 6.511648 6.807045 6.303959 7.043405 38 H 10.116554 8.304745 8.554908 8.274615 8.861846 39 H 8.650904 7.269060 6.959450 7.081228 7.203120 40 H 6.859349 5.126790 4.640963 4.613299 4.772134 41 H 3.896886 3.818952 2.739077 3.875390 3.820027 42 H 5.345474 6.098429 5.430804 6.173395 6.108628 43 H 4.874331 5.044108 4.688132 5.085062 5.398922 44 H 2.738727 1.091277 2.188682 2.812186 4.235753 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997292 4.197187 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092060 48 H 5.787805 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024649 2.501996 3.721348 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939034 3.765012 2.455297 2.420997 25 C 4.155518 3.758545 2.487136 3.722536 1.400320 26 C 3.861078 6.236530 5.759899 10.323070 6.779284 27 C 4.887446 7.253959 6.587898 10.602158 7.421270 28 C 6.137513 8.538922 7.937883 11.949949 8.802695 29 C 6.574840 8.974087 8.561758 12.972707 9.575966 30 C 5.854060 8.178066 7.946995 12.753231 9.093313 31 C 4.505956 6.812643 6.585396 11.492647 7.752479 32 H 6.796838 8.031589 7.134221 9.002423 7.239981 33 H 5.689144 7.595946 7.198524 11.306329 8.075355 34 H 2.495764 4.251781 3.235775 7.130275 3.835116 35 H 2.120691 4.258425 4.328404 9.804136 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735482 2.724586 4.588733 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405687 39 H 6.185235 5.879294 4.636430 2.673536 3.405709 40 H 3.775724 4.026674 2.685353 4.598118 2.150419 41 H 4.926014 7.182855 6.340639 9.870751 6.988756 42 H 7.640074 10.040858 9.639956 13.998110 10.649513 43 H 6.487424 8.717772 8.630201 13.626601 9.850526 44 H 3.344542 5.071125 4.942030 9.817054 6.063127 45 H 2.570085 3.922067 3.504006 8.052616 4.427763 46 H 2.756714 4.791874 4.175188 8.555632 5.069989 47 H 2.695437 4.495014 4.396462 9.427629 5.581923 48 H 3.437629 5.711871 5.399782 10.230790 6.521901 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398965 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039258 9.088208 9.051436 7.958910 6.743585 27 C 8.741850 9.660650 9.427673 8.221716 7.128742 28 C 10.123725 11.046639 10.796258 9.572102 8.499430 29 C 10.855942 11.877904 11.756394 10.590673 9.437930 30 C 10.305146 11.424348 11.464034 10.394464 9.156288 31 C 8.941870 10.082101 10.177189 9.156394 7.889059 32 H 8.037846 8.492129 8.202413 7.416488 6.900957 33 H 9.087111 10.060646 10.124580 9.229569 8.163909 34 H 5.159270 6.045105 5.876337 4.760276 3.578632 35 H 6.797742 8.069429 8.394876 7.546078 6.169953 36 H 2.925084 4.245388 5.260856 5.279028 4.282773 37 H 1.084706 2.135950 3.387035 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150607 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330680 9.134843 8.768142 7.507086 6.515315 42 H 11.935330 12.947744 12.800225 11.615194 10.482599 43 H 11.012029 12.183269 12.308778 11.288461 10.018307 44 H 7.008959 8.169715 8.489838 7.733257 6.498580 45 H 5.362454 6.454196 6.740750 6.028598 4.845920 46 H 6.426900 7.412569 7.281952 6.126548 4.895071 47 H 6.781607 7.935101 8.076604 7.110909 5.798658 48 H 7.826552 8.927474 8.917199 7.806488 6.524539 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469484 6.254174 7.026246 7.080644 33 H 3.040259 3.527255 3.895282 3.877552 3.430223 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021557 4.969127 5.020736 4.064977 36 H 7.287524 8.327885 9.606345 10.008030 9.165496 37 H 8.326410 9.167686 10.531433 11.147422 10.472941 38 H 10.061826 10.679236 12.065378 12.865160 12.364983 39 H 8.196445 8.277207 9.579722 10.692828 10.636788 40 H 5.934646 6.204076 7.555338 8.545906 8.357369 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987366 4.914031 4.965437 4.031946 45 H 3.457134 4.471222 5.688210 6.113001 5.416576 46 H 3.348272 3.695840 4.802794 5.519160 5.292181 47 H 4.008167 4.731927 5.658277 5.991893 5.437159 48 H 2.668165 3.178423 3.940012 4.283144 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950614 4.913428 0.000000 35 H 2.795593 7.125432 4.725418 3.519429 0.000000 36 H 7.804266 8.852292 8.521393 5.292204 5.201299 37 H 9.091304 8.502431 9.252804 5.688003 6.804478 38 H 11.009241 9.259718 10.901121 7.068905 8.938568 39 H 9.471145 7.452734 9.514711 5.040323 8.089232 40 H 7.146280 6.508863 7.576497 2.788297 5.628602 41 H 3.371775 5.127274 4.112859 3.184806 4.515878 42 H 3.388295 7.785676 4.639514 6.936893 6.027648 43 H 2.134419 7.874710 3.947427 6.557148 4.532980 44 H 2.797411 5.164552 2.698689 3.628768 2.582691 45 H 4.098318 4.601373 3.800510 2.523083 3.094026 46 H 4.289814 7.314888 6.172592 2.630113 3.062831 47 H 4.443119 8.542949 6.760332 3.901387 2.515377 48 H 3.113496 7.776574 5.645933 3.730014 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305740 0.000000 38 H 4.709718 2.464664 0.000000 39 H 6.293382 4.959748 4.301510 0.000000 40 H 4.752440 4.297734 4.959515 2.479669 0.000000 41 H 8.259626 8.869262 10.176434 7.457813 5.543111 42 H 11.070239 12.230519 13.939299 11.678452 9.571283 43 H 9.653208 11.094001 13.090602 11.585133 9.263802 44 H 5.957506 7.007643 8.972100 8.262043 6.071105 45 H 4.828178 5.471300 7.275486 6.600954 4.537724 46 H 5.804946 6.862510 8.440001 6.354692 4.010011 47 H 5.388619 6.970190 8.868777 7.527583 5.132630 48 H 6.710727 8.106137 9.919339 8.072234 5.681522 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962647 4.503875 0.000000 45 H 4.552242 7.168348 6.065373 1.778310 0.000000 46 H 3.524324 6.482466 6.128960 4.755611 4.375894 47 H 4.897008 6.912710 6.021864 4.917776 4.847730 48 H 3.518105 5.185992 4.624882 4.443371 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722589 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9117861901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000012 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000015 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2389 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2788 2669. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000003141 -0.000001341 2 9 -0.000000972 -0.000001386 -0.000000334 3 9 0.000001267 0.000003258 0.000001035 4 8 0.000000552 0.000001071 0.000000231 5 7 -0.000002062 0.000000887 0.000001031 6 7 -0.000002314 0.000001559 0.000001336 7 7 -0.000003149 0.000002439 0.000001959 8 7 0.000000679 -0.000001075 -0.000000638 9 7 0.000001258 0.000001187 0.000000161 10 6 -0.000002848 0.000002335 0.000001992 11 6 -0.000002787 0.000001274 0.000001423 12 6 -0.000001516 -0.000000239 0.000000336 13 6 -0.000000091 -0.000000017 -0.000000024 14 6 0.000000587 -0.000001168 -0.000000724 15 6 0.000002100 -0.000000888 -0.000001035 16 6 0.000000493 -0.000001667 -0.000000842 17 6 0.000000094 -0.000002987 -0.000001369 18 6 0.000000403 -0.000001628 -0.000000885 19 6 0.000000927 0.000000812 -0.000000174 20 6 0.000000595 -0.000001089 -0.000000674 21 6 0.000000149 -0.000001616 -0.000000697 22 6 0.000000352 -0.000001143 -0.000000589 23 6 0.000001003 0.000000071 -0.000000223 24 6 0.000001436 0.000000695 0.000000022 25 6 0.000001255 0.000000044 -0.000000331 26 6 0.000000061 0.000000534 0.000000177 27 6 0.000000568 0.000001701 0.000000577 28 6 0.000000685 0.000002096 0.000000753 29 6 0.000000217 0.000001398 0.000000549 30 6 -0.000000418 0.000000208 0.000000242 31 6 -0.000000445 -0.000000234 0.000000083 32 1 -0.000003039 0.000003186 0.000002340 33 1 -0.000002747 0.000000941 0.000001281 34 1 0.000000484 0.000000550 0.000000138 35 1 0.000000141 -0.000001928 -0.000000890 36 1 -0.000000067 -0.000003662 -0.000001617 37 1 -0.000000422 -0.000002584 -0.000000999 38 1 -0.000000124 -0.000001538 -0.000000666 39 1 0.000001895 0.000001648 0.000000117 40 1 0.000001641 0.000000582 -0.000000253 41 1 0.000001003 0.000002275 0.000000678 42 1 0.000000270 0.000001779 0.000000673 43 1 -0.000000772 -0.000000393 0.000000047 44 1 -0.000001999 -0.000000984 0.000000200 45 1 -0.000001631 -0.000000655 0.000000214 46 1 0.000002518 -0.000000182 -0.000000825 47 1 0.000002538 -0.000001730 -0.000001538 48 1 0.000002193 -0.000000597 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003662 RMS 0.000001379 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 0.000000030 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 5.91D-12 DEPred=-4.13D-11 R=-1.43D-01 Trust test=-1.43D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.63944772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495694D-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 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 -0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 0.00000 0.00000 0.00000 0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 -0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A37 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 -0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 -0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 -0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 -0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.794630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.944630 6.662051 2 9 0 -2.015812 10.801270 2.890762 3 9 0 2.345751 9.537574 -0.061188 4 8 0 1.107313 8.410644 4.436705 5 7 0 1.135636 11.166854 5.059072 6 7 0 2.179990 10.896507 5.867481 7 7 0 2.709446 12.546113 4.417482 8 7 0 -0.482218 7.355787 6.490057 9 7 0 3.711445 4.228812 12.043197 10 6 0 3.096576 11.747768 5.447580 11 6 0 1.470234 12.146297 4.199434 12 6 0 -0.086483 10.391526 5.136531 13 6 0 -0.045267 9.172138 4.180293 14 6 0 -1.329629 8.305968 4.364293 15 6 0 -1.301509 7.077258 3.445367 16 6 0 -1.462135 7.859055 5.796984 17 6 0 -2.194844 7.254628 8.034005 18 6 0 -0.875709 7.013218 7.768943 19 6 0 2.937646 4.701811 11.323410 20 6 0 0.107758 6.425899 8.697057 21 6 0 -0.142598 6.375369 10.074519 22 6 0 0.779799 5.807991 10.939365 23 6 0 1.975769 5.288786 10.429594 24 6 0 2.242255 5.341739 9.057266 25 6 0 1.310312 5.908196 8.200320 26 6 0 0.058549 9.665425 2.742075 27 6 0 1.172726 9.356790 1.962741 28 6 0 1.261837 9.847916 0.669269 29 6 0 0.281021 10.645947 0.102852 30 6 0 -0.835393 10.960040 0.871429 31 6 0 -0.924256 10.467941 2.162698 32 1 0 4.075223 11.799022 5.903082 33 1 0 0.787070 12.529982 3.453939 34 1 0 0.981005 7.981528 5.302119 35 1 0 -2.195640 8.925347 4.117007 36 1 0 -2.751466 7.049439 8.936295 37 1 0 -1.056447 6.797173 10.478930 38 1 0 0.584962 5.771962 12.005129 39 1 0 3.171336 4.938404 8.670636 40 1 0 1.505937 5.946907 7.135017 41 1 0 1.964469 8.741315 2.369798 42 1 0 0.393644 11.009090 -0.911523 43 1 0 -1.635857 11.580328 0.485808 44 1 0 -0.933760 11.037850 4.901426 45 1 0 -0.172737 10.050794 6.169870 46 1 0 -0.412618 6.478405 3.654138 47 1 0 -2.188512 6.461716 3.609471 48 1 0 -1.281070 7.383852 2.397176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824975 0.000000 3 F 8.713404 5.416102 0.000000 4 O 4.662369 4.225984 4.799452 0.000000 5 N 5.454539 3.842764 5.507812 2.825746 0.000000 6 N 5.983010 5.145355 6.084677 3.062233 1.348069 7 N 7.641311 5.263403 5.407593 4.435009 2.188806 8 N 2.555611 5.213270 7.461663 2.802782 4.380571 9 N 9.344182 12.639847 13.287746 9.062447 10.175914 10 C 7.256624 5.793935 5.982910 4.014403 2.081751 11 C 6.585820 3.959070 5.071969 3.760733 1.345452 12 C 4.073020 2.988925 5.801834 2.416362 1.449382 13 C 4.022400 2.863565 4.882691 1.405013 2.479047 14 C 2.842273 2.978032 5.883039 2.440264 3.839912 15 C 3.722943 3.832242 5.625974 2.926276 5.026780 16 C 1.734530 4.172447 7.185791 2.959167 4.270183 17 C 1.717148 6.250094 9.558294 5.018086 5.936989 18 C 2.539682 6.280591 8.835220 4.121770 5.351785 19 C 8.189204 11.526044 12.383214 8.033197 9.180738 20 C 3.984725 7.574066 9.560229 4.805093 6.063672 21 C 4.697107 8.643141 10.905227 6.122873 7.053150 22 C 6.072069 9.875641 11.720672 7.011823 7.963786 23 C 6.755770 10.156485 11.324557 6.812850 8.006249 24 C 6.293483 9.271644 10.038025 5.661789 7.151373 25 C 4.977497 7.949633 9.082788 4.524185 6.127923 26 C 5.240016 2.369647 3.620210 2.355027 2.963592 27 C 6.417387 3.621397 2.346265 2.649522 3.586778 28 C 7.575362 4.072701 1.343409 4.035245 4.585400 29 C 7.800295 3.615523 2.349150 4.945869 5.056266 30 C 6.866671 2.344419 3.607334 4.794238 4.632934 31 C 5.546909 1.353764 4.062536 3.678431 3.622238 32 H 8.060429 6.868062 6.608913 4.737073 3.123005 33 H 6.736563 3.340922 4.872382 4.247038 2.134494 34 H 4.172149 4.769329 5.748815 0.974185 3.198326 35 H 2.833384 2.248355 6.201319 3.358069 4.124226 36 H 2.453231 7.153033 10.636124 6.081888 6.862618 37 H 4.418211 8.633276 11.409594 6.617676 7.298918 38 H 6.771838 10.729848 12.762296 8.032219 8.812254 39 H 7.120622 9.730707 9.903470 5.851736 7.482050 40 H 4.918027 7.347194 8.086009 3.675567 5.629789 41 H 6.583251 4.511924 2.586328 2.261894 3.715158 42 H 8.832765 4.506222 2.588272 5.988722 6.018592 43 H 7.288750 2.556385 4.508353 5.760336 5.363476 44 H 4.097081 2.295555 6.134619 3.359190 2.079397 45 H 3.530489 3.835712 6.740345 2.707856 2.047267 46 H 4.207418 4.673342 5.547140 2.579951 5.133467 47 H 3.480988 4.402055 6.595011 3.917282 5.940507 48 H 4.618754 3.530186 4.882202 3.304293 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473438 6.435975 0.000000 9 N 9.216451 11.328417 7.629033 0.000000 10 C 1.319505 1.359532 5.760558 10.020725 0.000000 11 C 2.201843 1.320244 5.657562 11.368123 2.088465 12 C 2.434378 3.602291 3.347291 10.005266 3.473904 13 C 3.282045 4.362157 2.970701 10.018713 4.255710 14 C 4.613881 5.856261 2.477866 10.049935 5.710586 15 C 5.707375 6.851361 3.165273 10.352103 6.720541 16 C 4.743011 6.424455 1.301486 8.885931 6.002168 17 C 6.090672 8.070385 2.308051 7.753285 7.407903 18 C 5.294600 7.395847 1.381209 6.860331 6.601798 19 C 8.289478 10.453563 6.488478 1.157837 9.175845 20 C 5.682163 7.908259 2.466498 5.386131 6.914797 21 C 6.598050 8.843885 3.731613 4.830843 7.795094 22 C 7.319667 9.573964 4.876956 3.508105 8.414755 23 C 7.231950 9.452649 5.082730 2.596118 8.233779 24 C 6.405782 8.581892 4.250847 3.508976 7.402493 25 C 5.575098 7.767199 2.869439 4.832543 6.698426 26 C 3.972938 4.258240 4.435563 11.375907 4.570067 27 C 4.316516 4.308021 5.219142 11.591240 4.643499 28 C 5.381817 4.839931 6.567649 12.920570 5.459666 29 C 6.074522 5.303198 7.225239 13.982820 6.140641 30 C 5.835847 5.258898 6.684635 13.812732 6.084575 31 C 4.852363 4.754644 5.348545 12.571424 5.347475 32 H 2.099454 2.151859 6.391960 9.754047 1.080675 33 H 3.230116 2.150396 6.131998 12.297834 3.149647 34 H 3.202234 4.960396 1.985893 8.184150 4.322194 35 H 5.108402 6.104105 3.321250 10.944203 6.143618 36 H 6.966836 8.969652 3.350734 7.705713 8.273151 37 H 6.967390 9.163701 4.068525 5.637039 8.189656 38 H 8.153269 10.391099 5.836385 3.486783 9.220624 39 H 6.658786 8.728110 4.893580 3.488467 7.533998 40 H 5.153594 7.237607 2.520650 5.648570 6.247204 41 H 4.114012 4.384574 4.988236 10.816157 4.448951 42 H 7.011320 6.010297 8.300431 14.993490 6.949078 43 H 6.632550 5.939062 7.431597 14.704138 6.858800 44 H 3.263232 3.972658 4.035496 10.906228 4.128665 45 H 2.518331 4.195767 2.731550 9.136647 3.753642 46 H 5.580334 6.866371 2.969356 9.614826 6.580050 47 H 6.621917 7.852564 3.465339 10.532003 7.697606 48 H 6.029983 6.830431 4.170207 11.310403 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560030 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434280 2.956692 2.519005 1.506616 2.483366 17 C 7.215619 4.762423 4.811301 3.914166 4.678152 18 C 6.677825 4.354933 4.269540 3.669998 4.344964 19 C 10.407915 8.932843 8.938999 8.923502 9.256173 20 C 7.403236 5.333036 5.288326 4.936961 5.476362 21 C 8.391750 6.365249 6.524821 6.143528 6.766194 22 C 9.277796 7.445275 7.594950 7.343102 7.880539 23 C 9.278788 7.635926 7.630122 7.537700 7.919508 24 C 8.396223 6.804082 6.609809 6.600682 6.860299 25 C 7.412595 5.606968 5.352712 5.237719 5.549585 26 C 3.204914 2.506327 1.524002 2.531157 3.007156 27 C 3.587849 3.567805 2.536758 3.624012 3.676450 28 C 4.217588 4.697862 3.806900 4.769330 4.685511 29 C 4.521865 5.053485 4.347885 5.121482 5.139295 30 C 4.218855 4.367513 3.843107 4.414574 4.681711 31 C 3.563531 3.090531 2.553902 3.112150 3.644762 32 H 3.131930 4.459646 5.181405 6.616776 7.566020 33 H 1.081521 2.857832 3.534896 4.811596 5.839044 34 H 4.335962 2.641031 1.931135 2.514719 3.078166 35 H 4.880568 2.763631 2.165413 1.093049 2.160093 36 H 8.138707 5.719255 5.869319 4.950119 5.679210 37 H 8.627242 6.511638 6.807038 6.303957 7.043402 38 H 10.116557 8.304749 8.554907 8.274613 8.861833 39 H 8.650961 7.269102 6.959470 7.081227 7.203088 40 H 6.859399 5.126831 4.640985 4.613298 4.772103 41 H 3.896889 3.818955 2.739077 3.875387 3.820020 42 H 5.345481 6.098432 5.430804 6.173393 6.108628 43 H 4.874335 5.044109 4.688132 5.085062 5.398928 44 H 2.738728 1.091277 2.188682 2.812188 4.235756 45 H 3.312567 1.091479 2.178692 2.764584 4.187954 46 H 5.997289 4.197186 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502245 2.169954 1.092060 48 H 5.787805 4.239954 2.811527 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224400 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715910 3.024650 2.501996 3.721347 1.400941 22 C 5.973041 4.402542 3.774236 2.455082 2.421032 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939033 3.765012 2.455297 2.420997 25 C 4.155518 3.758544 2.487136 3.722535 1.400321 26 C 3.861077 6.236525 5.759899 10.323079 6.779288 27 C 4.887445 7.253955 6.587898 10.602164 7.421272 28 C 6.137512 8.538918 7.937883 11.949956 8.802697 29 C 6.574838 8.974082 8.561758 12.972715 9.575969 30 C 5.854058 8.178061 7.946994 12.753240 9.093317 31 C 4.505955 6.812637 6.585397 11.492657 7.752483 32 H 6.796832 8.031568 7.134219 9.002468 7.239994 33 H 5.689142 7.595931 7.198526 11.306361 8.075368 34 H 2.495761 4.251777 3.235774 7.130282 3.835120 35 H 2.120692 4.258425 4.328405 9.804138 5.703485 36 H 3.489001 1.079841 2.209635 6.601187 2.936189 37 H 4.817966 2.735483 2.724587 4.588733 2.160623 38 H 6.862043 5.069067 4.649683 2.673029 3.405686 39 H 6.185235 5.879293 4.636430 2.673536 3.405709 40 H 3.775724 4.026673 2.685353 4.598117 2.150419 41 H 4.926013 7.182853 6.340639 9.870756 6.988757 42 H 7.640072 10.040853 9.639955 13.998117 10.649515 43 H 6.487422 8.717765 8.630201 13.626611 9.850530 44 H 3.344539 5.071110 4.942033 9.817079 6.063140 45 H 2.570080 3.922048 3.504008 8.052644 4.427778 46 H 2.756713 4.791877 4.175176 8.555599 5.069968 47 H 2.695439 4.495025 4.396454 9.427598 5.581905 48 H 3.437629 5.711876 5.399775 10.230765 6.521887 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039257 9.088210 9.051444 7.958923 6.743598 27 C 8.741847 9.660650 9.427679 8.221728 7.128753 28 C 10.123722 11.046639 10.796263 9.572113 8.499439 29 C 10.855940 11.877905 11.756400 10.590684 9.437940 30 C 10.305146 11.424351 11.464042 10.394477 9.156299 31 C 8.941870 10.082104 10.177198 9.156408 7.889071 32 H 8.037843 8.492139 8.202450 7.416546 6.901005 33 H 9.087113 10.060656 10.124607 9.229608 8.163942 34 H 5.159267 6.045105 5.876343 4.760290 3.578647 35 H 6.797744 8.069431 8.394879 7.546080 6.169955 36 H 2.925085 4.245389 5.260856 5.279027 4.282772 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330676 9.134841 8.768147 7.507097 6.515326 42 H 11.935328 12.947745 12.800232 11.615205 10.482609 43 H 11.012030 12.183273 12.308787 11.288474 10.018318 44 H 7.008963 8.169726 8.489861 7.733288 6.498608 45 H 5.362457 6.454207 6.740775 6.028635 4.845955 46 H 6.426883 7.412547 7.281922 6.126512 4.895038 47 H 6.781598 7.935085 8.076576 7.110873 5.798625 48 H 7.826542 8.927459 8.917177 7.806462 6.524515 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469486 6.254178 7.026252 7.080648 33 H 3.040260 3.527258 3.895288 3.877558 3.430228 34 H 3.200040 3.616566 5.002556 5.884003 5.639313 35 H 2.742174 4.021553 4.969122 5.020733 4.064975 36 H 7.287518 8.327881 9.606341 10.008025 9.165489 37 H 8.326404 9.167678 10.531425 11.147416 10.472936 38 H 10.061825 10.679233 12.065375 12.865159 12.364984 39 H 8.196463 8.277224 9.579738 10.692844 10.636805 40 H 5.934665 6.204093 7.555353 8.545920 8.357384 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744271 3.987369 4.914035 4.965440 4.031948 45 H 3.457134 4.471224 5.688213 6.113003 5.416577 46 H 3.348275 3.695841 4.802796 5.519164 5.292188 47 H 4.008167 4.731923 5.658273 5.991891 5.437161 48 H 2.668165 3.178416 3.940006 4.283143 3.913521 31 32 33 34 35 31 C 0.000000 32 H 6.384123 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950616 4.913432 0.000000 35 H 2.795592 7.125433 4.725422 3.519426 0.000000 36 H 7.804259 8.852265 8.521373 5.292199 5.201299 37 H 9.091299 8.502407 9.252791 5.687994 6.804480 38 H 11.009242 9.259717 10.901125 7.068902 8.938571 39 H 9.471162 7.452815 9.514763 5.040344 8.089233 40 H 7.146296 6.508928 7.576541 2.788324 5.628602 41 H 3.371774 5.127275 4.112861 3.184805 4.515874 42 H 3.388295 7.785683 4.639521 6.936892 6.027644 43 H 2.134419 7.874714 3.947433 6.557148 4.532978 44 H 2.797412 5.164553 2.698691 3.628772 2.582697 45 H 4.098318 4.601374 3.800510 2.523088 3.094029 46 H 4.289821 7.314877 6.172593 2.630096 3.062831 47 H 4.443122 8.542942 6.760335 3.901375 2.515376 48 H 3.113503 7.776565 5.645936 3.729999 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305743 0.000000 38 H 4.709719 2.464664 0.000000 39 H 6.293381 4.959748 4.301510 0.000000 40 H 4.752438 4.297734 4.959515 2.479669 0.000000 41 H 8.259623 8.869253 10.176429 7.457830 5.543129 42 H 11.070233 12.230512 13.939297 11.678467 9.571296 43 H 9.653200 11.093997 13.090604 11.585149 9.263816 44 H 5.957486 7.007635 8.972106 8.262082 6.071141 45 H 4.828155 5.471288 7.275490 6.600999 4.537768 46 H 5.804952 6.862500 8.439981 6.354651 4.009971 47 H 5.388635 6.970191 8.868765 7.527540 5.132588 48 H 6.710735 8.106133 9.919326 8.072202 5.681493 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481400 5.962651 4.503877 0.000000 45 H 4.552245 7.168350 6.065373 1.778310 0.000000 46 H 3.524321 6.482471 6.128967 4.755612 4.375889 47 H 4.897001 6.912708 6.021867 4.917779 4.847728 48 H 3.518093 5.185991 4.624890 4.443376 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360632 0.0722587 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9115303905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000026 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2017 1067. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2388 572. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000078 -0.000003281 -0.000001489 2 9 -0.000000986 -0.000001398 -0.000000272 3 9 0.000001241 0.000003274 0.000001049 4 8 0.000000505 0.000000931 0.000000202 5 7 -0.000002038 0.000000819 0.000001125 6 7 -0.000002280 0.000001368 0.000001050 7 7 -0.000003024 0.000002285 0.000001839 8 7 0.000000514 -0.000000855 -0.000000447 9 7 0.000001195 0.000001263 0.000000122 10 6 -0.000002963 0.000002600 0.000002219 11 6 -0.000002789 0.000001372 0.000001528 12 6 -0.000001620 -0.000000257 0.000000387 13 6 -0.000000033 0.000000105 -0.000000050 14 6 0.000000598 -0.000001141 -0.000000732 15 6 0.000002099 -0.000000910 -0.000001016 16 6 0.000000582 -0.000001776 -0.000000929 17 6 0.000000248 -0.000002996 -0.000001376 18 6 0.000000497 -0.000001756 -0.000000825 19 6 0.000001396 0.000000519 0.000000231 20 6 0.000000638 -0.000001091 -0.000000715 21 6 0.000000095 -0.000001722 -0.000000897 22 6 0.000000096 -0.000001027 -0.000000527 23 6 0.000000859 0.000000166 -0.000000363 24 6 0.000001454 0.000000745 -0.000000227 25 6 0.000001059 0.000000259 -0.000000293 26 6 -0.000000013 0.000000452 0.000000262 27 6 0.000000644 0.000001665 0.000000514 28 6 0.000000676 0.000002107 0.000000765 29 6 0.000000226 0.000001396 0.000000526 30 6 -0.000000339 0.000000220 0.000000201 31 6 -0.000000491 -0.000000182 0.000000090 32 1 -0.000003050 0.000003201 0.000002306 33 1 -0.000002770 0.000000932 0.000001247 34 1 0.000000591 0.000000580 0.000000147 35 1 0.000000121 -0.000001820 -0.000000874 36 1 -0.000000053 -0.000003657 -0.000001623 37 1 -0.000000423 -0.000002636 -0.000001005 38 1 -0.000000097 -0.000001596 -0.000000612 39 1 0.000001967 0.000001664 0.000000147 40 1 0.000001651 0.000000599 -0.000000214 41 1 0.000001014 0.000002262 0.000000685 42 1 0.000000271 0.000001783 0.000000714 43 1 -0.000000751 -0.000000382 0.000000064 44 1 -0.000002013 -0.000000950 0.000000162 45 1 -0.000001594 -0.000000639 0.000000215 46 1 0.000002482 -0.000000166 -0.000000847 47 1 0.000002505 -0.000001740 -0.000001532 48 1 0.000002183 -0.000000589 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001385 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 0.000000086 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= 1.77D-11 DEPred=-8.79D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.83703503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86973 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-7.262097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.944537 6.662018 2 9 0 -2.015796 10.801304 2.890794 3 9 0 2.345719 9.537567 -0.061207 4 8 0 1.107297 8.410600 4.436678 5 7 0 1.135680 11.166806 5.059071 6 7 0 2.180037 10.896434 5.867468 7 7 0 2.709504 12.546051 4.417484 8 7 0 -0.482226 7.355800 6.490059 9 7 0 3.711479 4.228942 12.043237 10 6 0 3.096629 11.747692 5.447573 11 6 0 1.470283 12.146255 4.199443 12 6 0 -0.086454 10.391501 5.136538 13 6 0 -0.045271 9.172121 4.180288 14 6 0 -1.329649 8.305975 4.364291 15 6 0 -1.301569 7.077280 3.445345 16 6 0 -1.462150 7.859041 5.796976 17 6 0 -2.194874 7.254543 8.033974 18 6 0 -0.875725 7.013192 7.768932 19 6 0 2.937672 4.701913 11.323440 20 6 0 0.107752 6.425903 8.697055 21 6 0 -0.142642 6.375313 10.074508 22 6 0 0.779766 5.807967 10.939364 23 6 0 1.975785 5.288854 10.429613 24 6 0 2.242307 5.341867 9.057295 25 6 0 1.310353 5.908292 8.200338 26 6 0 0.058542 9.665422 2.742075 27 6 0 1.172706 9.356777 1.962728 28 6 0 1.261817 9.847919 0.669263 29 6 0 0.281012 10.645976 0.102864 30 6 0 -0.835391 10.960079 0.871454 31 6 0 -0.924253 10.467965 2.162717 32 1 0 4.075281 11.798928 5.903067 33 1 0 0.787119 12.529955 3.453957 34 1 0 0.980998 7.981497 5.302101 35 1 0 -2.195649 8.925378 4.117026 36 1 0 -2.751506 7.049320 8.936250 37 1 0 -1.056530 6.797044 10.478906 38 1 0 0.584899 5.771891 12.005121 39 1 0 3.171425 4.938603 8.670679 40 1 0 1.506009 5.947049 7.135043 41 1 0 1.964442 8.741282 2.369770 42 1 0 0.393633 11.009131 -0.911507 43 1 0 -1.635845 11.580388 0.485847 44 1 0 -0.933720 11.037843 4.901447 45 1 0 -0.172701 10.050761 6.169874 46 1 0 -0.412688 6.478405 3.654092 47 1 0 -2.188583 6.461754 3.609453 48 1 0 -1.281141 7.383891 2.397159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825009 0.000000 3 F 8.713412 5.416102 0.000000 4 O 4.662387 4.225984 4.799450 0.000000 5 N 5.454615 3.842762 5.507800 2.825749 0.000000 6 N 5.983088 5.145353 6.084666 3.062239 1.348069 7 N 7.641388 5.263400 5.407586 4.435019 2.188806 8 N 2.555611 5.213256 7.461666 2.802777 4.380538 9 N 9.344185 12.639811 13.287753 9.062437 10.175818 10 C 7.256703 5.793933 5.982907 4.014416 2.081750 11 C 6.585894 3.959066 5.071960 3.760740 1.345452 12 C 4.073092 2.988924 5.801829 2.416364 1.449383 13 C 4.022429 2.863565 4.882690 1.405014 2.479047 14 C 2.842270 2.978029 5.883042 2.440265 3.839911 15 C 3.722896 3.832232 5.625979 2.926281 5.026781 16 C 1.734531 4.172449 7.185794 2.959170 4.270192 17 C 1.717148 6.250110 9.558302 5.018101 5.937040 18 C 2.539683 6.280588 8.835228 4.121776 5.351786 19 C 8.189208 11.526011 12.383220 8.033188 9.180650 20 C 3.984726 7.574051 9.560235 4.805093 6.063639 21 C 4.697106 8.643139 10.905252 6.122897 7.053165 22 C 6.072068 9.875630 11.720695 7.011840 7.963773 23 C 6.755772 10.156456 11.324563 6.812843 8.006174 24 C 6.293487 9.271603 10.038011 5.661754 7.151247 25 C 4.977501 7.949597 9.082773 4.524148 6.127809 26 C 5.240037 2.369646 3.620210 2.355026 2.963588 27 C 6.417400 3.621397 2.346264 2.649521 3.586770 28 C 7.575374 4.072701 1.343409 4.035243 4.585389 29 C 7.800310 3.615524 2.349150 4.945868 5.056255 30 C 6.866692 2.344419 3.607334 4.794237 4.632925 31 C 5.546934 1.353764 4.062536 3.678430 3.622232 32 H 8.060508 6.868061 6.608911 4.737087 3.123005 33 H 6.736631 3.340916 4.872371 4.247040 2.134493 34 H 4.172171 4.769327 5.748816 0.974185 3.198310 35 H 2.833387 2.248352 6.201325 3.358069 4.124221 36 H 2.453230 7.153054 10.636132 6.081906 6.862683 37 H 4.418208 8.633292 11.409634 6.617720 7.298987 38 H 6.771836 10.729844 12.762330 8.032248 8.812268 39 H 7.120627 9.730653 9.903439 5.851679 7.481878 40 H 4.918034 7.347146 8.085973 3.675490 5.629625 41 H 6.583260 4.511924 2.586328 2.261893 3.715153 42 H 8.832779 4.506222 2.588272 5.988721 6.018580 43 H 7.288774 2.556386 4.508353 5.760335 5.363468 44 H 4.097160 2.295553 6.134613 3.359191 2.079397 45 H 3.530576 3.835711 6.740340 2.707857 2.047267 46 H 4.207374 4.673333 5.547138 2.579956 5.133471 47 H 3.480912 4.402047 6.595018 3.917286 5.940508 48 H 4.618711 3.530171 4.882212 3.304301 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259209 0.000000 8 N 4.473405 6.435946 0.000000 9 N 9.216338 11.328299 7.629036 0.000000 10 C 1.319505 1.359532 5.760529 10.020600 0.000000 11 C 2.201843 1.320244 5.657532 11.368022 2.088464 12 C 2.434379 3.602291 3.347257 10.005194 3.473905 13 C 3.282047 4.362161 2.970689 10.018690 4.255716 14 C 4.613883 5.856263 2.477871 10.049944 5.710591 15 C 5.707382 6.851366 3.165309 10.352170 6.720552 16 C 4.743022 6.424465 1.301486 8.885934 6.002180 17 C 6.090729 8.070439 2.308049 7.753287 7.407960 18 C 5.294603 7.395850 1.381209 6.860333 6.601803 19 C 8.289375 10.453458 6.488481 1.157837 9.175733 20 C 5.682127 7.908226 2.466498 5.386133 6.914763 21 C 6.598073 8.843906 3.731615 4.830843 7.795118 22 C 7.319658 9.573953 4.876959 3.508105 8.414747 23 C 7.231863 9.452563 5.082732 2.596119 8.233687 24 C 6.405629 8.581747 4.250847 3.508978 7.402334 25 C 5.574962 7.767075 2.869438 4.832545 6.698290 26 C 3.972936 4.258241 4.435557 11.375890 4.570071 27 C 4.316510 4.308021 5.219141 11.591235 4.643501 28 C 5.381808 4.839925 6.567649 12.920567 5.459664 29 C 6.074512 5.303188 7.225237 13.982809 6.140635 30 C 5.835839 5.258889 6.684630 13.812711 6.084569 31 C 4.852359 4.754640 5.348536 12.571400 5.347474 32 H 2.099455 2.151859 6.391933 9.753909 1.080675 33 H 3.230116 2.150396 6.131968 12.297741 3.149647 34 H 3.202218 4.960386 1.985891 8.184138 4.322185 35 H 5.108399 6.104102 3.321246 10.944199 6.143616 36 H 6.966909 8.969722 3.350733 7.705717 8.273225 37 H 6.967476 9.163783 4.068530 5.637037 8.189747 38 H 8.153293 10.391122 5.836389 3.486782 9.220652 39 H 6.658573 8.727904 4.893579 3.488470 7.533771 40 H 5.153395 7.237428 2.520648 5.648571 6.247007 41 H 4.114008 4.384577 4.988239 10.816160 4.448958 42 H 7.011309 6.010285 8.300430 14.993481 6.949070 43 H 6.632541 5.939052 7.431591 14.704112 6.858793 44 H 3.263231 3.972655 4.035464 10.906153 4.128662 45 H 2.518331 4.195765 2.731508 9.136565 3.753640 46 H 5.580345 6.866380 2.969405 9.614915 6.580067 47 H 6.621923 7.852569 3.465381 10.532090 7.697616 48 H 6.029989 6.830436 4.170238 11.310472 6.892943 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826349 3.914166 2.550840 1.534582 0.000000 16 C 5.434288 2.956700 2.519009 1.506616 2.483365 17 C 7.215668 4.762466 4.811319 3.914166 4.678133 18 C 6.677825 4.354930 4.269543 3.670002 4.344980 19 C 10.407824 8.932777 8.938978 8.923510 9.256236 20 C 7.403204 5.333006 5.288318 4.936965 5.476398 21 C 8.391764 6.365255 6.524833 6.143535 6.766216 22 C 9.277783 7.445261 7.594954 7.343110 7.880573 23 C 9.278712 7.635867 7.630104 7.537707 7.919565 24 C 8.396097 6.803988 6.609769 6.600688 6.860371 25 C 7.412484 5.606880 5.352672 5.237724 5.549651 26 C 3.204914 2.506325 1.524001 2.531156 3.007153 27 C 3.587846 3.567801 2.536758 3.624013 3.676453 28 C 4.217580 4.697857 3.806899 4.769332 4.685513 29 C 4.521854 5.053481 4.347885 5.121484 5.139294 30 C 4.218845 4.367508 3.843107 4.414575 4.681706 31 C 3.563525 3.090528 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181412 6.616783 7.566034 33 H 1.081521 2.857831 3.534895 4.811592 5.839038 34 H 4.335950 2.641019 1.931133 2.514728 3.078191 35 H 4.880563 2.763625 2.165412 1.093049 2.160093 36 H 8.138771 5.719308 5.869341 4.950117 5.679184 37 H 8.627311 6.511687 6.807071 6.303965 7.043405 38 H 10.116572 8.304754 8.554922 8.274621 8.861860 39 H 8.650786 7.268977 6.959412 7.081231 7.203175 40 H 6.859241 5.126706 4.640920 4.613302 4.772189 41 H 3.896889 3.818953 2.739077 3.875389 3.820026 42 H 5.345469 6.098426 5.430803 6.173395 6.108627 43 H 4.874324 5.044105 4.688132 5.085063 5.398922 44 H 2.738726 1.091277 2.188682 2.812187 4.235753 45 H 3.312566 1.091479 2.178692 2.764586 4.187958 46 H 5.997293 4.197189 2.769112 2.164535 1.091942 47 H 6.785937 4.711034 3.502246 2.169954 1.092061 48 H 5.787804 4.239952 2.811528 2.173063 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715913 3.024646 2.501996 3.721348 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315582 5.195904 4.264231 1.438282 2.790015 24 C 5.539750 4.939037 3.765013 2.455298 2.420998 25 C 4.155519 3.758548 2.487137 3.722537 1.400320 26 C 3.861079 6.236538 5.759902 10.323063 6.779283 27 C 4.887447 7.253965 6.587903 10.602160 7.421274 28 C 6.137514 8.538928 7.937888 11.949953 8.802699 29 C 6.574842 8.974093 8.561762 12.972705 9.575968 30 C 5.854062 8.178073 7.946996 12.753222 9.093310 31 C 4.505958 6.812651 6.585397 11.492635 7.752475 32 H 6.796845 8.031628 7.134226 9.002345 7.239962 33 H 5.689147 7.595974 7.198523 11.306276 8.075337 34 H 2.495770 4.251794 3.235783 7.130271 3.835119 35 H 2.120691 4.258424 4.328403 9.804134 5.703481 36 H 3.489000 1.079841 2.209636 6.601192 2.936191 37 H 4.817969 2.735475 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649682 2.673029 3.405687 39 H 6.185236 5.879298 4.636431 2.673537 3.405709 40 H 3.775726 4.026681 2.685355 4.598118 2.150420 41 H 4.926015 7.182862 6.340646 9.870759 6.988763 42 H 7.640075 10.040863 9.639960 13.998109 10.649515 43 H 6.487426 8.717779 8.630203 13.626588 9.850522 44 H 3.344547 5.071153 4.942029 9.817009 6.063108 45 H 2.570091 3.922103 3.504005 8.052567 4.427740 46 H 2.756715 4.791861 4.175201 8.555684 5.070018 47 H 2.695436 4.494991 4.396470 9.427679 5.581947 48 H 3.437629 5.711858 5.399790 10.230830 6.521921 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039271 9.088216 9.051431 7.958891 6.743567 27 C 8.741868 9.660665 9.427676 8.221704 7.128729 28 C 10.123742 11.046655 10.796261 9.572092 8.499419 29 C 10.855955 11.877914 11.756392 10.590660 9.437918 30 C 10.305154 11.424352 11.464026 10.394446 9.156272 31 C 8.941877 10.082103 10.177179 9.156373 7.889040 32 H 8.037873 8.492133 8.202351 7.416373 6.900860 33 H 9.087122 10.060641 10.124537 9.229495 8.163843 34 H 5.159290 6.045119 5.876334 4.760255 3.578608 35 H 6.797740 8.069427 8.394874 7.546075 6.169951 36 H 2.925079 4.245386 5.260860 5.279035 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330703 9.134864 8.768150 7.507078 6.515305 42 H 11.935343 12.947755 12.800226 11.615183 10.482589 43 H 11.012034 12.183269 12.308767 11.288442 10.018290 44 H 7.008962 8.169705 8.489800 7.733198 6.498525 45 H 5.362461 6.454187 6.740706 6.028527 4.845852 46 H 6.426920 7.412599 7.281999 6.126607 4.895125 47 H 6.781615 7.935121 8.076648 7.110972 5.798716 48 H 7.826564 8.927494 8.917234 7.806533 6.524579 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381591 2.719148 2.393188 1.384714 32 H 5.538765 5.469489 6.254176 7.026246 7.080642 33 H 3.040256 3.527251 3.895276 3.877544 3.430214 34 H 3.200040 3.616567 5.002558 5.884004 5.639313 35 H 2.742176 4.021557 4.969127 5.020738 4.064978 36 H 7.287534 8.327893 9.606352 10.008037 9.165504 37 H 8.326435 9.167716 10.531461 11.147446 10.472960 38 H 10.061841 10.679259 12.065401 12.865177 12.364993 39 H 8.196414 8.277183 9.579700 10.692804 10.636760 40 H 5.934613 6.204046 7.555312 8.545882 8.357343 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987365 4.914029 4.965434 4.031942 45 H 3.457133 4.471221 5.688208 6.112999 5.416574 46 H 3.348270 3.695838 4.802792 5.519158 5.292180 47 H 4.008166 4.731926 5.658277 5.991893 5.437159 48 H 2.668164 3.178423 3.940012 4.283143 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974541 4.164678 0.000000 34 H 4.434888 4.950609 4.913420 0.000000 35 H 2.795594 7.125433 4.725414 3.519431 0.000000 36 H 7.804276 8.852344 8.521430 5.292218 5.201297 37 H 9.091323 8.502507 9.252849 5.688037 6.804477 38 H 11.009249 9.259752 10.901134 7.068927 8.938566 39 H 9.471114 7.452563 9.514607 5.040288 8.089229 40 H 7.146250 6.508718 7.576401 2.788242 5.628601 41 H 3.371775 5.127283 4.112858 3.184808 4.515878 42 H 3.388295 7.785675 4.639506 6.936893 6.027649 43 H 2.134419 7.874706 3.947419 6.557148 4.532981 44 H 2.797408 5.164550 2.698687 3.628762 2.582690 45 H 4.098316 4.601372 3.800509 2.523074 3.094025 46 H 4.289813 7.314897 6.172589 2.630129 3.062831 47 H 4.443118 8.542955 6.760329 3.901400 2.515377 48 H 3.113494 7.776580 5.645928 3.730026 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305726 0.000000 38 H 4.709713 2.464662 0.000000 39 H 6.293391 4.959747 4.301510 0.000000 40 H 4.752450 4.297734 4.959514 2.479667 0.000000 41 H 8.259634 8.869297 10.176463 7.457790 5.543080 42 H 11.070245 12.230542 13.939317 11.678431 9.571261 43 H 9.653216 11.094017 13.090608 11.585105 9.263778 44 H 5.957541 7.007675 8.972103 8.261964 6.071031 45 H 4.828221 5.471342 7.275492 6.600861 4.537628 46 H 5.804928 6.862517 8.440025 6.354762 4.010082 47 H 5.388588 6.970176 8.868786 7.527662 5.132712 48 H 6.710709 8.106138 9.919354 8.072288 5.681573 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962644 4.503872 0.000000 45 H 4.552242 7.168345 6.065371 1.778310 0.000000 46 H 3.524322 6.482464 6.128958 4.755612 4.375898 47 H 4.897007 6.912709 6.021864 4.917775 4.847732 48 H 3.518106 5.185991 4.624880 4.443369 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119580360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000045 -0.000031 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2420 620. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000153 -0.000003236 -0.000001327 2 9 -0.000001081 -0.000001315 -0.000000330 3 9 0.000001180 0.000003273 0.000001092 4 8 0.000000414 0.000000895 0.000000553 5 7 -0.000002521 0.000000728 0.000001007 6 7 -0.000002400 0.000002115 0.000001989 7 7 -0.000003405 0.000002875 0.000002555 8 7 0.000000935 -0.000001100 -0.000000956 9 7 0.000001316 0.000001155 0.000000174 10 6 -0.000002377 0.000001740 0.000001131 11 6 -0.000002598 0.000001065 0.000001161 12 6 -0.000001080 -0.000000247 0.000000244 13 6 -0.000000265 -0.000000121 0.000000313 14 6 0.000000783 -0.000001083 -0.000000690 15 6 0.000001977 -0.000000933 -0.000001011 16 6 0.000000287 -0.000001639 -0.000000679 17 6 -0.000000157 -0.000002885 -0.000001116 18 6 0.000000381 -0.000001501 -0.000001272 19 6 0.000000692 0.000000941 -0.000000359 20 6 0.000000466 -0.000001067 -0.000000478 21 6 0.000000067 -0.000001605 -0.000000559 22 6 0.000000382 -0.000001164 -0.000000576 23 6 0.000001111 -0.000000000 0.000000002 24 6 0.000001329 0.000000782 -0.000000170 25 6 0.000001637 -0.000000130 -0.000000434 26 6 0.000000188 0.000000521 -0.000000001 27 6 0.000000563 0.000001645 0.000000653 28 6 0.000000786 0.000002121 0.000000507 29 6 0.000000129 0.000001460 0.000000626 30 6 -0.000000385 0.000000186 0.000000259 31 6 -0.000000409 -0.000000301 -0.000000172 32 1 -0.000003083 0.000003174 0.000002399 33 1 -0.000002740 0.000001055 0.000001260 34 1 0.000000485 0.000000723 -0.000000102 35 1 0.000000208 -0.000002023 -0.000000886 36 1 -0.000000029 -0.000003754 -0.000001536 37 1 -0.000000439 -0.000002548 -0.000001014 38 1 -0.000000144 -0.000001533 -0.000000674 39 1 0.000001920 0.000001637 0.000000114 40 1 0.000001598 0.000000603 -0.000000269 41 1 0.000000982 0.000002287 0.000000726 42 1 0.000000308 0.000001771 0.000000679 43 1 -0.000000805 -0.000000393 0.000000089 44 1 -0.000001985 -0.000001032 0.000000246 45 1 -0.000001749 -0.000000662 0.000000202 46 1 0.000002540 -0.000000167 -0.000000846 47 1 0.000002600 -0.000001697 -0.000001540 48 1 0.000002236 -0.000000616 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003754 RMS 0.000001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000106 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= -3.55D-11 DEPred=-7.26D-11 R= 4.88D-01 Trust test= 4.88D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.62410716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63228 0.36772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 0.00000 -0.00000 0.00000 -0.00000 2.49490 R13 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0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 -0.00000 -0.00000 -0.00000 -0.00000 -3.11038 D102 0.02563 -0.00000 -0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13632 0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 0.00000 0.00000 0.00000 0.00000 -0.02021 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D110 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 0.00000 -0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 -0.00000 -0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.826615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963135 7.944567 6.662029 2 9 0 -2.015803 10.801294 2.890781 3 9 0 2.345729 9.537565 -0.061200 4 8 0 1.107301 8.410617 4.436689 5 7 0 1.135663 11.166823 5.059076 6 7 0 2.180017 10.896457 5.867481 7 7 0 2.709489 12.546066 4.417490 8 7 0 -0.482224 7.355797 6.490057 9 7 0 3.711471 4.228902 12.043219 10 6 0 3.096612 11.747710 5.447583 11 6 0 1.470271 12.146267 4.199444 12 6 0 -0.086467 10.391512 5.136536 13 6 0 -0.045271 9.172128 4.180290 14 6 0 -1.329643 8.305974 4.364292 15 6 0 -1.301548 7.077273 3.445353 16 6 0 -1.462146 7.859046 5.796978 17 6 0 -2.194865 7.254570 8.033984 18 6 0 -0.875720 7.013201 7.768934 19 6 0 2.937666 4.701882 11.323426 20 6 0 0.107755 6.425903 8.697054 21 6 0 -0.142626 6.375334 10.074511 22 6 0 0.779779 5.807978 10.939363 23 6 0 1.975781 5.288834 10.429604 24 6 0 2.242290 5.341826 9.057282 25 6 0 1.310339 5.908261 8.200330 26 6 0 0.058543 9.665424 2.742075 27 6 0 1.172712 9.356781 1.962733 28 6 0 1.261823 9.847916 0.669264 29 6 0 0.281015 10.645964 0.102858 30 6 0 -0.835392 10.960065 0.871444 31 6 0 -0.924255 10.467957 2.162709 32 1 0 4.075261 11.798948 5.903082 33 1 0 0.787110 12.529965 3.453954 34 1 0 0.980997 7.981510 5.302108 35 1 0 -2.195648 8.925367 4.117018 36 1 0 -2.751493 7.049357 8.936264 37 1 0 -1.056500 6.797090 10.478913 38 1 0 0.584924 5.771919 12.005122 39 1 0 3.171396 4.938538 8.670662 40 1 0 1.505984 5.947002 7.135032 41 1 0 1.964450 8.741292 2.369781 42 1 0 0.393637 11.009113 -0.911515 43 1 0 -1.635849 11.580366 0.485830 44 1 0 -0.933735 11.037848 4.901438 45 1 0 -0.172720 10.050774 6.169872 46 1 0 -0.412663 6.478407 3.654108 47 1 0 -2.188557 6.461741 3.609459 48 1 0 -1.281117 7.383878 2.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825001 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454589 3.842766 5.507810 2.825746 0.000000 6 N 5.983057 5.145357 6.084678 3.062235 1.348069 7 N 7.641362 5.263407 5.407593 4.435009 2.188806 8 N 2.555611 5.213262 7.461662 2.802776 4.380546 9 N 9.344183 12.639823 13.287744 9.062436 10.175844 10 C 7.256673 5.793938 5.982914 4.014405 2.081751 11 C 6.585871 3.959073 5.071967 3.760733 1.345452 12 C 4.073069 2.988925 5.801833 2.416363 1.449382 13 C 4.022420 2.863565 4.882691 1.405013 2.479048 14 C 2.842271 2.978031 5.883040 2.440264 3.839911 15 C 3.722912 3.832237 5.625974 2.926279 5.026780 16 C 1.734530 4.172450 7.185791 2.959168 4.270187 17 C 1.717148 6.250108 9.558298 5.018094 5.937021 18 C 2.539683 6.280591 8.835222 4.121772 5.351782 19 C 8.189206 11.526022 12.383212 8.033187 9.180673 20 C 3.984725 7.574057 9.560229 4.805090 6.063645 21 C 4.697106 8.643141 10.905240 6.122886 7.053154 22 C 6.072068 9.875634 11.720683 7.011831 7.963771 23 C 6.755771 10.156466 11.324555 6.812842 8.006193 24 C 6.293485 9.271617 10.038010 5.661763 7.151284 25 C 4.977499 7.949610 9.082773 4.524158 6.127843 26 C 5.240031 2.369646 3.620210 2.355026 2.963593 27 C 6.417395 3.621397 2.346265 2.649521 3.586777 28 C 7.575370 4.072701 1.343409 4.035244 4.585398 29 C 7.800306 3.615524 2.349150 4.945868 5.056265 30 C 6.866687 2.344419 3.607334 4.794238 4.632934 31 C 5.546928 1.353764 4.062536 3.678431 3.622239 32 H 8.060476 6.868065 6.608918 4.737075 3.123005 33 H 6.736613 3.340926 4.872377 4.247036 2.134494 34 H 4.172162 4.769328 5.748816 0.974185 3.198313 35 H 2.833387 2.248356 6.201322 3.358069 4.124224 36 H 2.453231 7.153051 10.636128 6.081899 6.862659 37 H 4.418209 8.633288 11.409617 6.617702 7.298957 38 H 6.771837 10.729847 12.762314 8.032234 8.812256 39 H 7.120625 9.730671 9.903443 5.851696 7.481931 40 H 4.918032 7.347163 8.085980 3.675514 5.629677 41 H 6.583256 4.511924 2.586328 2.261893 3.715157 42 H 8.832776 4.506222 2.588272 5.988721 6.018590 43 H 7.288769 2.556385 4.508353 5.760336 5.363476 44 H 4.097137 2.295554 6.134616 3.359190 2.079397 45 H 3.530544 3.835710 6.740344 2.707857 2.047267 46 H 4.207389 4.673336 5.547133 2.579953 5.133468 47 H 3.480938 4.402052 6.595012 3.917284 5.940508 48 H 4.618726 3.530177 4.882206 3.304299 5.218934 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473410 6.435950 0.000000 9 N 9.216365 11.328324 7.629034 0.000000 10 C 1.319505 1.359532 5.760530 10.020626 0.000000 11 C 2.201843 1.320244 5.657539 11.368046 2.088465 12 C 2.434378 3.602291 3.347268 10.005217 3.473904 13 C 3.282046 4.362158 2.970692 10.018695 4.255711 14 C 4.613880 5.856262 2.477869 10.049939 5.710587 15 C 5.707378 6.851362 3.165295 10.352145 6.720544 16 C 4.743014 6.424459 1.301486 8.885932 6.002171 17 C 6.090703 8.070417 2.308050 7.753286 7.407935 18 C 5.294594 7.395843 1.381209 6.860332 6.601792 19 C 8.289399 10.453479 6.488480 1.157837 9.175755 20 C 5.682130 7.908228 2.466498 5.386131 6.914763 21 C 6.598054 8.843889 3.731614 4.830843 7.795097 22 C 7.319649 9.573945 4.876958 3.508105 8.414735 23 C 7.231882 9.452579 5.082731 2.596118 8.233703 24 C 6.405672 8.581783 4.250847 3.508976 7.402374 25 C 5.575000 7.767107 2.869438 4.832544 6.698324 26 C 3.972940 4.258243 4.435558 11.375893 4.570071 27 C 4.316518 4.308023 5.219139 11.591232 4.643502 28 C 5.381818 4.839932 6.567647 12.920563 5.459670 29 C 6.074523 5.303199 7.225236 13.982809 6.140644 30 C 5.835848 5.258900 6.684631 13.812715 6.084578 31 C 4.852365 4.754647 5.348539 12.571406 5.347479 32 H 2.099454 2.151859 6.391932 9.753934 1.080675 33 H 3.230116 2.150396 6.131977 12.297765 3.149647 34 H 3.202219 4.960383 1.985889 8.184139 4.322181 35 H 5.108400 6.104106 3.321248 10.944200 6.143617 36 H 6.966878 8.969696 3.350733 7.705715 8.273194 37 H 6.967435 9.163746 4.068528 5.637038 8.189704 38 H 8.153272 10.391102 5.836387 3.486782 9.220628 39 H 6.658637 8.727961 4.893579 3.488468 7.533834 40 H 5.153456 7.237479 2.520649 5.648570 6.247063 41 H 4.114014 4.384575 4.988235 10.816153 4.448955 42 H 7.011321 6.010298 8.300429 14.993479 6.949080 43 H 6.632550 5.939065 7.431593 14.704119 6.858803 44 H 3.263231 3.972657 4.035477 10.906179 4.128665 45 H 2.518331 4.195766 2.731522 9.136593 3.753641 46 H 5.580337 6.866372 2.969387 9.614882 6.580054 47 H 6.621919 7.852565 3.465365 10.532057 7.697609 48 H 6.029988 6.830434 4.170227 11.310446 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550161 0.000000 14 C 4.755476 2.547806 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956697 2.519007 1.506616 2.483365 17 C 7.215651 4.762452 4.811313 3.914166 4.678139 18 C 6.677822 4.354931 4.269541 3.670000 4.344973 19 C 10.407845 8.932798 8.938983 8.923506 9.256212 20 C 7.403209 5.333016 5.288319 4.936963 5.476384 21 C 8.391753 6.365252 6.524827 6.143532 6.766207 22 C 9.277780 7.445265 7.594951 7.343106 7.880560 23 C 9.278730 7.635886 7.630108 7.537704 7.919544 24 C 8.396131 6.804020 6.609781 6.600685 6.860344 25 C 7.412516 5.606910 5.352684 5.237721 5.549627 26 C 3.204916 2.506327 1.524002 2.531156 3.007153 27 C 3.587848 3.567804 2.536758 3.624012 3.676449 28 C 4.217587 4.697861 3.806900 4.769330 4.685510 29 C 4.521864 5.053484 4.347885 5.121483 5.139293 30 C 4.218856 4.367511 3.843107 4.414575 4.681707 31 C 3.563533 3.090530 2.553902 3.112150 3.644758 32 H 3.131930 4.459646 5.181407 6.616777 7.566024 33 H 1.081521 2.857832 3.534896 4.811596 5.839042 34 H 4.335950 2.641023 1.931133 2.514724 3.078181 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138750 5.719291 5.869334 4.950118 5.679192 37 H 8.627282 6.511669 6.807058 6.303962 7.043403 38 H 10.116559 8.304751 8.554915 8.274617 8.861850 39 H 8.650837 7.269019 6.959431 7.081229 7.203144 40 H 6.859289 5.126749 4.640941 4.613300 4.772158 41 H 3.896888 3.818955 2.739077 3.875387 3.820021 42 H 5.345480 6.098430 5.430804 6.173394 6.108626 43 H 4.874336 5.044108 4.688132 5.085063 5.398924 44 H 2.738728 1.091277 2.188683 2.812189 4.235756 45 H 3.312567 1.091479 2.178692 2.764583 4.187955 46 H 5.997288 4.197187 2.769111 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787806 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264231 1.438281 2.790014 24 C 5.539749 4.939035 3.765013 2.455297 2.420997 25 C 4.155519 3.758547 2.487137 3.722536 1.400320 26 C 3.861079 6.236534 5.759900 10.323065 6.779283 27 C 4.887445 7.253961 6.587899 10.602157 7.421270 28 C 6.137513 8.538924 7.937884 11.949949 8.802695 29 C 6.574840 8.974090 8.561759 12.972704 9.575966 30 C 5.854061 8.178071 7.946996 12.753225 9.093312 31 C 4.505958 6.812648 6.585397 11.492641 7.752477 32 H 6.796835 8.031599 7.134213 9.002367 7.239958 33 H 5.689147 7.595962 7.198524 11.306298 8.075344 34 H 2.495765 4.251786 3.235777 7.130272 3.835117 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817968 2.735478 2.724586 4.588732 2.160623 38 H 6.862044 5.069065 4.649682 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775725 4.026678 2.685354 4.598117 2.150420 41 H 4.926012 7.182857 6.340640 9.870752 6.988757 42 H 7.640074 10.040860 9.639957 13.998108 10.649513 43 H 6.487425 8.717777 8.630203 13.626594 9.850524 44 H 3.344547 5.071143 4.942033 9.817034 6.063121 45 H 2.570085 3.922083 3.504006 8.052593 4.427753 46 H 2.756714 4.791866 4.175191 8.555652 5.069999 47 H 2.695436 4.495001 4.396463 9.427649 5.581931 48 H 3.437629 5.711864 5.399784 10.230806 6.521908 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039264 9.088212 9.051433 7.958900 6.743575 27 C 8.741858 9.660657 9.427673 8.221708 7.128734 28 C 10.123733 11.046646 10.796258 9.572095 8.499422 29 C 10.855948 11.877908 11.756392 10.590665 9.437923 30 C 10.305151 11.424350 11.464030 10.394455 9.156280 31 C 8.941874 10.082102 10.177184 9.156384 7.889050 32 H 8.037847 8.492117 8.202366 7.416413 6.900894 33 H 9.087115 10.060642 10.124555 9.229527 8.163873 34 H 5.159279 6.045111 5.876335 4.760265 3.578619 35 H 6.797741 8.069428 8.394875 7.546076 6.169952 36 H 2.925081 4.245387 5.260858 5.279031 4.282777 37 H 1.084706 2.135949 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145560 1.083807 41 H 8.330690 9.134852 8.768144 7.507079 6.515307 42 H 11.935336 12.947749 12.800224 11.615187 10.482592 43 H 11.012033 12.183270 12.308773 11.288451 10.018299 44 H 7.008964 8.169713 8.489822 7.733230 6.498555 45 H 5.362459 6.454193 6.740730 6.028565 4.845889 46 H 6.426906 7.412579 7.281970 6.126572 4.895093 47 H 6.781607 7.935107 8.076621 7.110935 5.798682 48 H 7.826556 8.927481 8.917213 7.806507 6.524555 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469490 6.254183 7.026256 7.080651 33 H 3.040259 3.527255 3.895283 3.877555 3.430227 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020736 4.064978 36 H 7.287529 8.327888 9.606348 10.008034 9.165501 37 H 8.326423 9.167700 10.531447 11.147434 10.472952 38 H 10.061834 10.679247 12.065389 12.865169 12.364989 39 H 8.196429 8.277193 9.579709 10.692814 10.636773 40 H 5.934629 6.204059 7.555322 8.545892 8.357355 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348270 3.695835 4.802789 5.519157 5.292181 47 H 4.008167 4.731923 5.658273 5.991891 5.437160 48 H 2.668164 3.178419 3.940008 4.283141 3.913516 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950603 4.913421 0.000000 35 H 2.795594 7.125432 4.725423 3.519429 0.000000 36 H 7.804273 8.852309 8.521414 5.292209 5.201299 37 H 9.091315 8.502458 9.252827 5.688019 6.804478 38 H 11.009246 9.259721 10.901126 7.068915 8.938568 39 H 9.471129 7.452630 9.514653 5.040305 8.089230 40 H 7.146264 6.508776 7.576445 2.788269 5.628601 41 H 3.371775 5.127280 4.112858 3.184806 4.515876 42 H 3.388295 7.785687 4.639518 6.936893 6.027648 43 H 2.134419 7.874717 3.947433 6.557148 4.532981 44 H 2.797409 5.164552 2.698690 3.628766 2.582695 45 H 4.098317 4.601373 3.800510 2.523080 3.094024 46 H 4.289814 7.314882 6.172590 2.630116 3.062831 47 H 4.443120 8.542945 6.760334 3.901389 2.515377 48 H 3.113497 7.776573 5.645934 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305733 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293386 4.959748 4.301510 0.000000 40 H 4.752445 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869278 10.176447 7.457798 5.543092 42 H 11.070242 12.230531 13.939308 11.678439 9.571270 43 H 9.653214 11.094011 13.090606 11.585118 9.263790 44 H 5.957527 7.007662 8.972105 8.262006 6.071070 45 H 4.828198 5.471321 7.275491 6.600910 4.537679 46 H 5.804936 6.862510 8.440008 6.354722 4.010041 47 H 5.388603 6.970180 8.868777 7.527617 5.132666 48 H 6.710718 8.106136 9.919343 8.072257 5.681544 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552245 7.168348 6.065372 1.778310 0.000000 46 H 3.524317 6.482463 6.128960 4.755612 4.375894 47 H 4.897002 6.912708 6.021866 4.917779 4.847729 48 H 3.518099 5.185989 4.624883 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119604969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3555. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000171 -0.000003277 -0.000001456 2 9 -0.000000969 -0.000001400 -0.000000308 3 9 0.000001271 0.000003268 0.000001020 4 8 0.000000516 0.000000912 0.000000275 5 7 -0.000002254 0.000000925 0.000001019 6 7 -0.000002128 0.000001416 0.000001354 7 7 -0.000003217 0.000002316 0.000002041 8 7 0.000000733 -0.000000948 -0.000000655 9 7 0.000001207 0.000001244 0.000000130 10 6 -0.000002875 0.000002512 0.000001941 11 6 -0.000002666 0.000001355 0.000001383 12 6 -0.000001506 -0.000000366 0.000000326 13 6 -0.000000140 0.000000102 -0.000000008 14 6 0.000000671 -0.000001151 -0.000000674 15 6 0.000002061 -0.000000874 -0.000000986 16 6 0.000000226 -0.000001667 -0.000000960 17 6 0.000000044 -0.000002927 -0.000001329 18 6 0.000000408 -0.000001746 -0.000000775 19 6 0.000001286 0.000000588 0.000000123 20 6 0.000000616 -0.000001089 -0.000000589 21 6 0.000000074 -0.000001658 -0.000000831 22 6 0.000000167 -0.000001068 -0.000000552 23 6 0.000000879 0.000000135 -0.000000274 24 6 0.000001441 0.000000746 -0.000000226 25 6 0.000001218 0.000000140 -0.000000347 26 6 0.000000052 0.000000529 0.000000136 27 6 0.000000601 0.000001681 0.000000557 28 6 0.000000673 0.000002084 0.000000795 29 6 0.000000211 0.000001421 0.000000502 30 6 -0.000000379 0.000000207 0.000000245 31 6 -0.000000464 -0.000000239 0.000000117 32 1 -0.000003080 0.000003181 0.000002332 33 1 -0.000002752 0.000000948 0.000001273 34 1 0.000000552 0.000000615 0.000000111 35 1 0.000000175 -0.000001889 -0.000000889 36 1 -0.000000007 -0.000003692 -0.000001607 37 1 -0.000000421 -0.000002617 -0.000001021 38 1 -0.000000105 -0.000001590 -0.000000622 39 1 0.000001958 0.000001660 0.000000148 40 1 0.000001629 0.000000615 -0.000000253 41 1 0.000000999 0.000002279 0.000000686 42 1 0.000000283 0.000001783 0.000000687 43 1 -0.000000773 -0.000000381 0.000000064 44 1 -0.000002017 -0.000000954 0.000000163 45 1 -0.000001629 -0.000000622 0.000000261 46 1 0.000002512 -0.000000180 -0.000000852 47 1 0.000002540 -0.000001724 -0.000001538 48 1 0.000002208 -0.000000600 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001384 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 0.000000054 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= -1.82D-12 DEPred=-2.83D-11 R= 6.44D-02 Trust test= 6.44D-02 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.54801384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11053 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 -0.00000 0.00000 -0.00000 -0.00000 1.79049 A7 1.78706 0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 0.00000 0.00000 0.00000 0.00000 2.00661 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 -0.00000 -0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 -0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 -0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 -0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 -0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00001 -0.00001 3.12109 D3 0.00723 0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 0.00000 -0.00001 -0.00001 1.22659 D6 -0.89399 -0.00000 0.00000 -0.00001 -0.00001 -0.89400 D7 -2.99176 0.00000 0.00000 -0.00001 -0.00001 -2.99177 D8 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 -0.00000 0.00000 0.00001 0.00001 3.08405 D10 -0.00788 -0.00000 0.00000 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-0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.764992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.944532 6.662017 2 9 0 -2.015794 10.801310 2.890796 3 9 0 2.345714 9.537557 -0.061210 4 8 0 1.107296 8.410600 4.436679 5 7 0 1.135683 11.166806 5.059072 6 7 0 2.180041 10.896431 5.867469 7 7 0 2.709511 12.546044 4.417483 8 7 0 -0.482227 7.355805 6.490060 9 7 0 3.711482 4.228950 12.043237 10 6 0 3.096636 11.747684 5.447571 11 6 0 1.470289 12.146252 4.199442 12 6 0 -0.086452 10.391502 5.136539 13 6 0 -0.045271 9.172122 4.180289 14 6 0 -1.329650 8.305979 4.364293 15 6 0 -1.301573 7.077283 3.445346 16 6 0 -1.462151 7.859043 5.796977 17 6 0 -2.194878 7.254536 8.033972 18 6 0 -0.875726 7.013191 7.768932 19 6 0 2.937674 4.701919 11.323440 20 6 0 0.107752 6.425904 8.697055 21 6 0 -0.142649 6.375300 10.074507 22 6 0 0.779759 5.807955 10.939363 23 6 0 1.975786 5.288858 10.429613 24 6 0 2.242315 5.341886 9.057297 25 6 0 1.310360 5.908309 8.200340 26 6 0 0.058541 9.665422 2.742076 27 6 0 1.172704 9.356773 1.962727 28 6 0 1.261814 9.847914 0.669261 29 6 0 0.281010 10.645973 0.102863 30 6 0 -0.835391 10.960080 0.871454 31 6 0 -0.924252 10.467968 2.162718 32 1 0 4.075288 11.798917 5.903064 33 1 0 0.787126 12.529955 3.453957 34 1 0 0.980995 7.981498 5.302102 35 1 0 -2.195650 8.925383 4.117028 36 1 0 -2.751510 7.049308 8.936246 37 1 0 -1.056544 6.797018 10.478903 38 1 0 0.584887 5.771868 12.005118 39 1 0 3.171440 4.938634 8.670683 40 1 0 1.506022 5.947076 7.135046 41 1 0 1.964438 8.741276 2.369769 42 1 0 0.393631 11.009126 -0.911509 43 1 0 -1.635844 11.580391 0.485847 44 1 0 -0.933717 11.037846 4.901449 45 1 0 -0.172699 10.050762 6.169875 46 1 0 -0.412692 6.478408 3.654092 47 1 0 -2.188587 6.461759 3.609454 48 1 0 -1.281145 7.383894 2.397160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825015 0.000000 3 F 8.713412 5.416102 0.000000 4 O 4.662389 4.225984 4.799450 0.000000 5 N 5.454623 3.842762 5.507805 2.825748 0.000000 6 N 5.983094 5.145353 6.084671 3.062238 1.348069 7 N 7.641396 5.263400 5.407590 4.435016 2.188806 8 N 2.555611 5.213256 7.461664 2.802775 4.380535 9 N 9.344184 12.639810 13.287749 9.062434 10.175812 10 C 7.256710 5.793933 5.982910 4.014413 2.081751 11 C 6.585902 3.959066 5.071964 3.760738 1.345452 12 C 4.073099 2.988924 5.801831 2.416363 1.449383 13 C 4.022433 2.863565 4.882691 1.405014 2.479048 14 C 2.842270 2.978030 5.883040 2.440264 3.839911 15 C 3.722892 3.832233 5.625974 2.926281 5.026781 16 C 1.734531 4.172451 7.185792 2.959169 4.270193 17 C 1.717148 6.250115 9.558302 5.018102 5.937047 18 C 2.539683 6.280590 8.835226 4.121776 5.351787 19 C 8.189207 11.526010 12.383217 8.033185 9.180645 20 C 3.984726 7.574052 9.560233 4.805091 6.063638 21 C 4.697105 8.643144 10.905255 6.122900 7.053173 22 C 6.072068 9.875633 11.720697 7.011842 7.963779 23 C 6.755772 10.156456 11.324560 6.812840 8.006169 24 C 6.293487 9.271598 10.038003 5.661747 7.151232 25 C 4.977501 7.949593 9.082765 4.524140 6.127795 26 C 5.240040 2.369646 3.620210 2.355026 2.963589 27 C 6.417401 3.621397 2.346265 2.649521 3.586773 28 C 7.575375 4.072701 1.343409 4.035243 4.585393 29 C 7.800312 3.615524 2.349150 4.945868 5.056258 30 C 6.866696 2.344419 3.607334 4.794237 4.632927 31 C 5.546938 1.353764 4.062536 3.678430 3.622234 32 H 8.060514 6.868061 6.608913 4.737083 3.123005 33 H 6.736640 3.340917 4.872375 4.247039 2.134493 34 H 4.172171 4.769327 5.748817 0.974185 3.198309 35 H 2.833389 2.248354 6.201324 3.358069 4.124222 36 H 2.453230 7.153060 10.636132 6.081907 6.862692 37 H 4.418207 8.633301 11.409640 6.617727 7.299005 38 H 6.771835 10.729850 12.762335 8.032252 8.812280 39 H 7.120628 9.730645 9.903427 5.851668 7.481855 40 H 4.918036 7.347138 8.085960 3.675475 5.629600 41 H 6.583260 4.511924 2.586328 2.261893 3.715156 42 H 8.832781 4.506222 2.588272 5.988721 6.018583 43 H 7.288778 2.556386 4.508353 5.760336 5.363469 44 H 4.097168 2.295554 6.134616 3.359191 2.079397 45 H 3.530584 3.835712 6.740342 2.707857 2.047267 46 H 4.207370 4.673333 5.547132 2.579956 5.133470 47 H 3.480905 4.402049 6.595013 3.917286 5.940508 48 H 4.618708 3.530172 4.882208 3.304302 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473402 6.435942 0.000000 9 N 9.216330 11.328290 7.629036 0.000000 10 C 1.319505 1.359532 5.760525 10.020590 0.000000 11 C 2.201843 1.320244 5.657529 11.368014 2.088464 12 C 2.434378 3.602291 3.347255 10.005190 3.473905 13 C 3.282047 4.362160 2.970687 10.018688 4.255714 14 C 4.613883 5.856262 2.477871 10.049944 5.710590 15 C 5.707382 6.851364 3.165310 10.352172 6.720550 16 C 4.743022 6.424465 1.301486 8.885934 6.002179 17 C 6.090735 8.070445 2.308050 7.753287 7.407966 18 C 5.294604 7.395851 1.381209 6.860333 6.601803 19 C 8.289367 10.453449 6.488481 1.157837 9.175724 20 C 5.682125 7.908224 2.466498 5.386132 6.914760 21 C 6.598082 8.843915 3.731616 4.830843 7.795128 22 C 7.319664 9.573960 4.876960 3.508105 8.414753 23 C 7.231857 9.452556 5.082732 2.596119 8.233679 24 C 6.405611 8.581727 4.250847 3.508977 7.402313 25 C 5.574944 7.767057 2.869437 4.832545 6.698270 26 C 3.972937 4.258241 4.435555 11.375888 4.570070 27 C 4.316513 4.308022 5.219139 11.591232 4.643502 28 C 5.381812 4.839928 6.567647 12.920564 5.459665 29 C 6.074515 5.303191 7.225236 13.982807 6.140637 30 C 5.835841 5.258890 6.684629 13.812708 6.084570 31 C 4.852360 4.754640 5.348536 12.571398 5.347474 32 H 2.099455 2.151859 6.391928 9.753896 1.080675 33 H 3.230116 2.150396 6.131966 12.297735 3.149647 34 H 3.202216 4.960383 1.985889 8.184136 4.322182 35 H 5.108399 6.104102 3.321246 10.944199 6.143616 36 H 6.966918 8.969732 3.350733 7.705717 8.273234 37 H 6.967495 9.163803 4.068532 5.637037 8.189768 38 H 8.153306 10.391135 5.836390 3.486782 9.220666 39 H 6.658545 8.727874 4.893578 3.488470 7.533738 40 H 5.153365 7.237398 2.520646 5.648571 6.246974 41 H 4.114011 4.384578 4.988236 10.816157 4.448958 42 H 7.011313 6.010289 8.300429 14.993478 6.949072 43 H 6.632543 5.939053 7.431590 14.704110 6.858794 44 H 3.263231 3.972656 4.035462 10.906149 4.128663 45 H 2.518331 4.195766 2.731505 9.136561 3.753641 46 H 5.580344 6.866377 2.969406 9.614917 6.580063 47 H 6.621923 7.852567 3.465382 10.532091 7.697614 48 H 6.029989 6.830434 4.170239 11.310474 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338075 1.550161 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434289 2.956701 2.519009 1.506616 2.483365 17 C 7.215675 4.762472 4.811322 3.914166 4.678130 18 C 6.677826 4.354932 4.269543 3.670002 4.344979 19 C 10.407817 8.932773 8.938976 8.923510 9.256237 20 C 7.403203 5.333006 5.288317 4.936965 5.476398 21 C 8.391773 6.365263 6.524837 6.143536 6.766214 22 C 9.277789 7.445266 7.594957 7.343110 7.880572 23 C 9.278707 7.635865 7.630102 7.537707 7.919566 24 C 8.396081 6.803978 6.609763 6.600686 6.860374 25 C 7.412469 5.606869 5.352665 5.237722 5.549654 26 C 3.204913 2.506326 1.524001 2.531156 3.007152 27 C 3.587847 3.567803 2.536758 3.624012 3.676449 28 C 4.217583 4.697859 3.806900 4.769330 4.685509 29 C 4.521857 5.053482 4.347885 5.121483 5.139291 30 C 4.218847 4.367510 3.843107 4.414575 4.681705 31 C 3.563526 3.090529 2.553902 3.112150 3.644756 32 H 3.131930 4.459647 5.181410 6.616781 7.566032 33 H 1.081521 2.857831 3.534895 4.811593 5.839038 34 H 4.335948 2.641018 1.931133 2.514728 3.078191 35 H 4.880564 2.763626 2.165412 1.093049 2.160093 36 H 8.138780 5.719316 5.869344 4.950117 5.679180 37 H 8.627330 6.511701 6.807079 6.303967 7.043402 38 H 10.116584 8.304763 8.554927 8.274622 8.861858 39 H 8.650761 7.268961 6.959403 7.081229 7.203180 40 H 6.859215 5.126688 4.640908 4.613299 4.772195 41 H 3.896890 3.818954 2.739077 3.875387 3.820022 42 H 5.345472 6.098428 5.430804 6.173394 6.108625 43 H 4.874326 5.044106 4.688132 5.085064 5.398921 44 H 2.738727 1.091277 2.188682 2.812187 4.235753 45 H 3.312567 1.091479 2.178692 2.764585 4.187958 46 H 5.997290 4.197189 2.769112 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092061 48 H 5.787804 4.239952 2.811529 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737421 6.609050 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228296 0.000000 21 C 4.715913 3.024645 2.501996 3.721348 1.400941 22 C 5.973043 4.402539 3.774236 2.455082 2.421033 23 C 6.315582 5.195904 4.264231 1.438282 2.790015 24 C 5.539750 4.939038 3.765013 2.455298 2.420998 25 C 4.155519 3.758550 2.487137 3.722537 1.400320 26 C 3.861080 6.236541 5.759902 10.323061 6.779283 27 C 4.887446 7.253966 6.587902 10.602157 7.421272 28 C 6.137513 8.538928 7.937888 11.949950 8.802697 29 C 6.574841 8.974094 8.561762 12.972702 9.575967 30 C 5.854062 8.178076 7.946997 12.753219 9.093310 31 C 4.505959 6.812654 6.585398 11.492633 7.752475 32 H 6.796844 8.031634 7.134226 9.002334 7.239958 33 H 5.689149 7.595981 7.198526 11.306271 8.075336 34 H 2.495769 4.251794 3.235782 7.130269 3.835118 35 H 2.120691 4.258425 4.328403 9.804133 5.703481 36 H 3.489001 1.079841 2.209636 6.601192 2.936191 37 H 4.817971 2.735473 2.724586 4.588732 2.160623 38 H 6.862046 5.069062 4.649682 2.673029 3.405687 39 H 6.185235 5.879299 4.636431 2.673537 3.405709 40 H 3.775725 4.026683 2.685356 4.598118 2.150420 41 H 4.926013 7.182862 6.340645 9.870756 6.988761 42 H 7.640075 10.040865 9.639960 13.998107 10.649514 43 H 6.487427 8.717782 8.630204 13.626586 9.850522 44 H 3.344548 5.071160 4.942031 9.817006 6.063108 45 H 2.570092 3.922110 3.504007 8.052563 4.427740 46 H 2.756714 4.791858 4.175200 8.555686 5.070018 47 H 2.695435 4.494985 4.396468 9.427681 5.581947 48 H 3.437629 5.711856 5.399789 10.230831 6.521921 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039274 9.088219 9.051429 7.958885 6.743560 27 C 8.741871 9.660668 9.427673 8.221697 7.128722 28 C 10.123745 11.046657 10.796259 9.572085 8.499412 29 C 10.855958 11.877917 11.756390 10.590654 9.437911 30 C 10.305158 11.424355 11.464025 10.394441 9.156266 31 C 8.941881 10.082106 10.177178 9.156368 7.889034 32 H 8.037882 8.492140 8.202342 7.416348 6.900838 33 H 9.087131 10.060647 10.124533 9.229481 8.163830 34 H 5.159292 6.045121 5.876332 4.760248 3.578600 35 H 6.797741 8.069427 8.394874 7.546074 6.169949 36 H 2.925077 4.245385 5.260860 5.279036 4.282782 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155477 1.084138 2.150607 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330705 9.134866 8.768147 7.507070 6.515296 42 H 11.935346 12.947758 12.800224 11.615177 10.482582 43 H 11.012039 12.183273 12.308766 11.288437 10.018285 44 H 7.008969 8.169709 8.489797 7.733188 6.498516 45 H 5.362469 6.454192 6.740703 6.028516 4.845840 46 H 6.426918 7.412598 7.282000 6.126611 4.895129 47 H 6.781610 7.935118 8.076649 7.110977 5.798721 48 H 7.826564 8.927494 8.917235 7.806535 6.524581 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469489 6.254178 7.026248 7.080643 33 H 3.040256 3.527254 3.895280 3.877548 3.430217 34 H 3.200040 3.616567 5.002558 5.884004 5.639313 35 H 2.742176 4.021556 4.969126 5.020737 4.064979 36 H 7.287537 8.327894 9.606353 10.008039 9.165507 37 H 8.326443 9.167723 10.531468 11.147454 10.472969 38 H 10.061846 10.679264 12.065406 12.865183 12.364999 39 H 8.196405 8.277171 9.579689 10.692794 10.636751 40 H 5.934601 6.204033 7.555300 8.545870 8.357333 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457133 4.471222 5.688210 6.113000 5.416575 46 H 3.348268 3.695834 4.802787 5.519154 5.292177 47 H 4.008166 4.731923 5.658273 5.991891 5.437158 48 H 2.668163 3.178420 3.940008 4.283140 3.913512 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974543 4.164678 0.000000 34 H 4.434888 4.950605 4.913419 0.000000 35 H 2.795594 7.125432 4.725416 3.519430 0.000000 36 H 7.804280 8.852353 8.521439 5.292218 5.201298 37 H 9.091331 8.502529 9.252867 5.688042 6.804480 38 H 11.009254 9.259766 10.901146 7.068931 8.938568 39 H 9.471105 7.452525 9.514585 5.040278 8.089226 40 H 7.146240 6.508683 7.576379 2.788227 5.628598 41 H 3.371775 5.127283 4.112860 3.184808 4.515876 42 H 3.388295 7.785677 4.639510 6.936894 6.027649 43 H 2.134419 7.874707 3.947421 6.557148 4.532982 44 H 2.797409 5.164551 2.698689 3.628761 2.582691 45 H 4.098317 4.601372 3.800510 2.523073 3.094025 46 H 4.289811 7.314893 6.172588 2.630129 3.062831 47 H 4.443118 8.542952 6.760330 3.901399 2.515378 48 H 3.113494 7.776578 5.645928 3.730027 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305721 0.000000 38 H 4.709710 2.464662 0.000000 39 H 6.293393 4.959748 4.301510 0.000000 40 H 4.752453 4.297735 4.959514 2.479667 0.000000 41 H 8.259634 8.869303 10.176468 7.457778 5.543065 42 H 11.070247 12.230550 13.939322 11.678420 9.571250 43 H 9.653221 11.094026 13.090614 11.585096 9.263768 44 H 5.957549 7.007688 8.972111 8.261950 6.071015 45 H 4.828230 5.471357 7.275502 6.600845 4.537609 46 H 5.804924 6.862514 8.440023 6.354768 4.010089 47 H 5.388581 6.970168 8.868781 7.527671 5.132722 48 H 6.710706 8.106136 9.919353 8.072292 5.681577 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962647 4.503874 0.000000 45 H 4.552243 7.168347 6.065372 1.778310 0.000000 46 H 3.524317 6.482460 6.128957 4.755612 4.375897 47 H 4.897003 6.912707 6.021864 4.917776 4.847732 48 H 3.518102 5.185988 4.624879 4.443369 4.751233 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119587950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000009 -0.000014 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1280 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000048 -0.000003230 -0.000001424 2 9 -0.000001145 -0.000001314 -0.000000245 3 9 0.000001192 0.000003281 0.000001100 4 8 0.000000398 0.000000854 0.000000495 5 7 -0.000002483 0.000000670 0.000001017 6 7 -0.000002362 0.000001870 0.000001693 7 7 -0.000003192 0.000002650 0.000002263 8 7 0.000000734 -0.000001110 -0.000000768 9 7 0.000001305 0.000001147 0.000000175 10 6 -0.000002551 0.000002104 0.000001505 11 6 -0.000002689 0.000001205 0.000001358 12 6 -0.000001261 -0.000000303 0.000000277 13 6 -0.000000130 0.000000032 0.000000280 14 6 0.000000727 -0.000001115 -0.000000714 15 6 0.000002041 -0.000000945 -0.000001011 16 6 0.000000419 -0.000001688 -0.000000681 17 6 0.000000003 -0.000002882 -0.000001170 18 6 0.000000465 -0.000001556 -0.000001276 19 6 0.000000796 0.000000904 -0.000000285 20 6 0.000000511 -0.000001069 -0.000000579 21 6 0.000000098 -0.000001637 -0.000000618 22 6 0.000000468 -0.000001180 -0.000000571 23 6 0.000000993 0.000000056 -0.000000044 24 6 0.000001322 0.000000741 -0.000000108 25 6 0.000001495 -0.000000047 -0.000000406 26 6 0.000000112 0.000000458 0.000000156 27 6 0.000000617 0.000001667 0.000000584 28 6 0.000000719 0.000002154 0.000000553 29 6 0.000000142 0.000001421 0.000000626 30 6 -0.000000336 0.000000198 0.000000148 31 6 -0.000000329 -0.000000297 -0.000000148 32 1 -0.000003072 0.000003183 0.000002379 33 1 -0.000002761 0.000001015 0.000001241 34 1 0.000000546 0.000000715 -0.000000093 35 1 0.000000158 -0.000001956 -0.000000901 36 1 -0.000000035 -0.000003717 -0.000001533 37 1 -0.000000442 -0.000002532 -0.000001020 38 1 -0.000000118 -0.000001526 -0.000000693 39 1 0.000001909 0.000001628 0.000000125 40 1 0.000001581 0.000000593 -0.000000238 41 1 0.000000994 0.000002291 0.000000721 42 1 0.000000294 0.000001764 0.000000712 43 1 -0.000000794 -0.000000402 0.000000091 44 1 -0.000001974 -0.000000996 0.000000209 45 1 -0.000001710 -0.000000626 0.000000162 46 1 0.000002509 -0.000000154 -0.000000851 47 1 0.000002566 -0.000001712 -0.000001538 48 1 0.000002222 -0.000000606 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000079 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= 7.73D-12 DEPred=-1.76D-11 R=-4.38D-01 Trust test=-4.38D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.06947231D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 -0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 -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 0.000232 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.287430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.944582 6.662035 2 9 0 -2.015805 10.801290 2.890773 3 9 0 2.345733 9.537560 -0.061197 4 8 0 1.107303 8.410628 4.436696 5 7 0 1.135654 11.166833 5.059079 6 7 0 2.180005 10.896469 5.867488 7 7 0 2.709483 12.546072 4.417493 8 7 0 -0.482223 7.355797 6.490057 9 7 0 3.711468 4.228880 12.043208 10 6 0 3.096603 11.747718 5.447588 11 6 0 1.470265 12.146274 4.199445 12 6 0 -0.086474 10.391519 5.136535 13 6 0 -0.045272 9.172134 4.180292 14 6 0 -1.329641 8.305975 4.364293 15 6 0 -1.301537 7.077271 3.445358 16 6 0 -1.462145 7.859050 5.796980 17 6 0 -2.194860 7.254584 8.033989 18 6 0 -0.875718 7.013206 7.768936 19 6 0 2.937663 4.701865 11.323418 20 6 0 0.107756 6.425904 8.697053 21 6 0 -0.142619 6.375341 10.074512 22 6 0 0.779785 5.807980 10.939361 23 6 0 1.975780 5.288823 10.429598 24 6 0 2.242283 5.341809 9.057275 25 6 0 1.310334 5.908249 8.200325 26 6 0 0.058544 9.665425 2.742075 27 6 0 1.172714 9.356781 1.962736 28 6 0 1.261826 9.847911 0.669265 29 6 0 0.281017 10.645954 0.102855 30 6 0 -0.835392 10.960055 0.871437 31 6 0 -0.924255 10.467953 2.162705 32 1 0 4.075251 11.798957 5.903089 33 1 0 0.787107 12.529971 3.453952 34 1 0 0.980997 7.981518 5.302114 35 1 0 -2.195648 8.925363 4.117015 36 1 0 -2.751486 7.049374 8.936271 37 1 0 -1.056488 6.797108 10.478916 38 1 0 0.584934 5.771925 12.005121 39 1 0 3.171384 4.938511 8.670652 40 1 0 1.505974 5.946985 7.135026 41 1 0 1.964453 8.741296 2.369788 42 1 0 0.393639 11.009100 -0.911519 43 1 0 -1.635851 11.580353 0.485821 44 1 0 -0.933743 11.037854 4.901432 45 1 0 -0.172732 10.050784 6.169872 46 1 0 -0.412649 6.478410 3.654118 47 1 0 -2.188544 6.461735 3.609463 48 1 0 -1.281103 7.383872 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824999 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662377 4.225984 4.799451 0.000000 5 N 5.454577 3.842768 5.507817 2.825744 0.000000 6 N 5.983042 5.145359 6.084686 3.062231 1.348069 7 N 7.641350 5.263411 5.407599 4.435003 2.188806 8 N 2.555611 5.213265 7.461658 2.802775 4.380550 9 N 9.344182 12.639830 13.287736 9.062434 10.175857 10 C 7.256659 5.793941 5.982918 4.014397 2.081751 11 C 6.585861 3.959077 5.071972 3.760729 1.345452 12 C 4.073059 2.988925 5.801835 2.416362 1.449382 13 C 4.022416 2.863566 4.882691 1.405013 2.479048 14 C 2.842273 2.978033 5.883038 2.440264 3.839912 15 C 3.722920 3.832239 5.625969 2.926278 5.026780 16 C 1.734530 4.172451 7.185789 2.959167 4.270185 17 C 1.717148 6.250108 9.558295 5.018091 5.937012 18 C 2.539682 6.280593 8.835218 4.121768 5.351780 19 C 8.189205 11.526028 12.383205 8.033186 9.180685 20 C 3.984725 7.574061 9.560224 4.805087 6.063649 21 C 4.697106 8.643144 10.905233 6.122880 7.053151 22 C 6.072068 9.875639 11.720676 7.011825 7.963772 23 C 6.755770 10.156472 11.324549 6.812840 8.006203 24 C 6.293484 9.271623 10.038005 5.661765 7.151301 25 C 4.977498 7.949616 9.082769 4.524160 6.127858 26 C 5.240029 2.369647 3.620210 2.355026 2.963596 27 C 6.417393 3.621397 2.346265 2.649522 3.586782 28 C 7.575369 4.072701 1.343409 4.035244 4.585405 29 C 7.800305 3.615523 2.349150 4.945869 5.056271 30 C 6.866686 2.344419 3.607334 4.794238 4.632939 31 C 5.546926 1.353765 4.062536 3.678431 3.622243 32 H 8.060461 6.868068 6.608923 4.737066 3.123006 33 H 6.736607 3.340932 4.872383 4.247034 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198314 35 H 2.833388 2.248358 6.201320 3.358069 4.124227 36 H 2.453231 7.153052 10.636125 6.081894 6.862649 37 H 4.418209 8.633289 11.409609 6.617693 7.298947 38 H 6.771837 10.729850 12.762306 8.032227 8.812254 39 H 7.120624 9.730678 9.903440 5.851701 7.481955 40 H 4.918030 7.347169 8.085978 3.675522 5.629699 41 H 6.583253 4.511924 2.586329 2.261893 3.715161 42 H 8.832774 4.506222 2.588271 5.988721 6.018597 43 H 7.288767 2.556385 4.508353 5.760336 5.363481 44 H 4.097130 2.295554 6.134617 3.359190 2.079397 45 H 3.530529 3.835709 6.740347 2.707858 2.047267 46 H 4.207396 4.673338 5.547129 2.579951 5.133465 47 H 3.480950 4.402055 6.595007 3.917282 5.940507 48 H 4.618734 3.530181 4.882199 3.304298 5.218935 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473411 6.435951 0.000000 9 N 9.216379 11.328336 7.629033 0.000000 10 C 1.319505 1.359532 5.760530 10.020638 0.000000 11 C 2.201843 1.320244 5.657542 11.368058 2.088465 12 C 2.434378 3.602291 3.347275 10.005230 3.473904 13 C 3.282045 4.362156 2.970693 10.018697 4.255708 14 C 4.613879 5.856260 2.477867 10.049936 5.710583 15 C 5.707375 6.851359 3.165287 10.352129 6.720539 16 C 4.743010 6.424456 1.301486 8.885931 6.002166 17 C 6.090690 8.070408 2.308051 7.753285 7.407922 18 C 5.294589 7.395839 1.381209 6.860331 6.601787 19 C 8.289411 10.453489 6.488479 1.157837 9.175766 20 C 5.682131 7.908229 2.466498 5.386131 6.914762 21 C 6.598047 8.843883 3.731614 4.830843 7.795089 22 C 7.319648 9.573943 4.876957 3.508105 8.414732 23 C 7.231891 9.452586 5.082730 2.596118 8.233710 24 C 6.405690 8.581798 4.250846 3.508976 7.402390 25 C 5.575015 7.767119 2.869438 4.832543 6.698337 26 C 3.972942 4.258243 4.435558 11.375893 4.570071 27 C 4.316522 4.308024 5.219137 11.591228 4.643503 28 C 5.381825 4.839938 6.567644 12.920558 5.459674 29 C 6.074530 5.303207 7.225235 13.982806 6.140650 30 C 5.835854 5.258907 6.684631 13.812716 6.084584 31 C 4.852369 4.754651 5.348540 12.571408 5.347482 32 H 2.099454 2.151859 6.391930 9.753946 1.080675 33 H 3.230116 2.150396 6.131982 12.297777 3.149647 34 H 3.202219 4.960380 1.985887 8.184138 4.322177 35 H 5.108400 6.104108 3.321248 10.944200 6.143617 36 H 6.966863 8.969684 3.350734 7.705713 8.273180 37 H 6.967419 9.163732 4.068527 5.637038 8.189687 38 H 8.153266 10.391096 5.836387 3.486783 9.220620 39 H 6.658665 8.727983 4.893579 3.488467 7.533859 40 H 5.153481 7.237498 2.520648 5.648569 6.247084 41 H 4.114017 4.384574 4.988231 10.816146 4.448953 42 H 7.011329 6.010307 8.300427 14.993476 6.949087 43 H 6.632556 5.939073 7.431593 14.704121 6.858809 44 H 3.263232 3.972659 4.035485 10.906194 4.128666 45 H 2.518332 4.195767 2.731530 9.136611 3.753643 46 H 5.580332 6.866366 2.969376 9.614861 6.580045 47 H 6.621915 7.852563 3.465356 10.532038 7.697603 48 H 6.029986 6.830432 4.170220 11.310430 6.892933 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550161 0.000000 14 C 4.755476 2.547807 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434283 2.956697 2.519007 1.506616 2.483365 17 C 7.215644 4.762447 4.811310 3.914167 4.678141 18 C 6.677821 4.354933 4.269540 3.669999 4.344969 19 C 10.407856 8.932810 8.938984 8.923503 9.256198 20 C 7.403212 5.333022 5.288320 4.936962 5.476376 21 C 8.391750 6.365254 6.524825 6.143530 6.766201 22 C 9.277781 7.445269 7.594950 7.343104 7.880551 23 C 9.278739 7.635897 7.630110 7.537701 7.919531 24 C 8.396146 6.804035 6.609785 6.600682 6.860329 25 C 7.412529 5.606924 5.352689 5.237719 5.549612 26 C 3.204918 2.506328 1.524002 2.531156 3.007153 27 C 3.587851 3.567806 2.536758 3.624010 3.676446 28 C 4.217593 4.697863 3.806900 4.769329 4.685506 29 C 4.521872 5.053486 4.347886 5.121482 5.139290 30 C 4.218863 4.367513 3.843108 4.414574 4.681706 31 C 3.563538 3.090531 2.553903 3.112150 3.644759 32 H 3.131930 4.459646 5.181403 6.616773 7.566017 33 H 1.081521 2.857832 3.534897 4.811600 5.839045 34 H 4.335949 2.641026 1.931134 2.514722 3.078176 35 H 4.880572 2.763630 2.165413 1.093049 2.160093 36 H 8.138741 5.719285 5.869331 4.950119 5.679196 37 H 8.627272 6.511664 6.807053 6.303960 7.043400 38 H 10.116557 8.304753 8.554912 8.274616 8.861842 39 H 8.650858 7.269039 6.959437 7.081226 7.203125 40 H 6.859308 5.126768 4.640949 4.613297 4.772140 41 H 3.896889 3.818956 2.739077 3.875385 3.820016 42 H 5.345488 6.098432 5.430804 6.173393 6.108623 43 H 4.874344 5.044109 4.688132 5.085063 5.398924 44 H 2.738729 1.091277 2.188683 2.812191 4.235757 45 H 3.312568 1.091479 2.178691 2.764582 4.187953 46 H 5.997285 4.197186 2.769111 2.164535 1.091942 47 H 6.785938 4.711035 3.502245 2.169954 1.092060 48 H 5.787806 4.239954 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609047 5.702500 0.000000 20 C 3.595681 2.535430 1.474295 4.228294 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973041 4.402541 3.774236 2.455082 2.421033 23 C 6.315579 5.195902 4.264230 1.438281 2.790014 24 C 5.539749 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722535 1.400321 26 C 3.861078 6.236532 5.759898 10.323066 6.779283 27 C 4.887444 7.253958 6.587896 10.602153 7.421267 28 C 6.137511 8.538922 7.937881 11.949945 8.802692 29 C 6.574839 8.974088 8.561757 12.972702 9.575964 30 C 5.854061 8.178070 7.946995 12.753227 9.093312 31 C 4.505958 6.812647 6.585397 11.492643 7.752478 32 H 6.796828 8.031585 7.134205 9.002376 7.239955 33 H 5.689149 7.595959 7.198525 11.306309 8.075350 34 H 2.495763 4.251781 3.235773 7.130271 3.835114 35 H 2.120692 4.258426 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209636 6.601188 2.936189 37 H 4.817967 2.735479 2.724587 4.588732 2.160623 38 H 6.862043 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775724 4.026676 2.685354 4.598117 2.150420 41 H 4.926010 7.182853 6.340636 9.870746 6.988752 42 H 7.640073 10.040859 9.639955 13.998105 10.649511 43 H 6.487425 8.717776 8.630203 13.626597 9.850526 44 H 3.344549 5.071141 4.942037 9.817048 6.063130 45 H 2.570083 3.922075 3.504008 8.052610 4.427762 46 H 2.756713 4.791867 4.175184 8.555633 5.069987 47 H 2.695436 4.495006 4.396458 9.427631 5.581921 48 H 3.437629 5.711866 5.399779 10.230791 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039262 9.088210 9.051433 7.958902 6.743577 27 C 8.741853 9.660652 9.427669 8.221707 7.128733 28 C 10.123728 11.046641 10.796254 9.572093 8.499420 29 C 10.855945 11.877906 11.756390 10.590664 9.437922 30 C 10.305150 11.424350 11.464031 10.394456 9.156281 31 C 8.941874 10.082103 10.177186 9.156387 7.889053 32 H 8.037835 8.492110 8.202372 7.416429 6.900906 33 H 9.087115 10.060645 10.124565 9.229542 8.163886 34 H 5.159273 6.045107 5.876333 4.760267 3.578622 35 H 6.797743 8.069429 8.394876 7.546076 6.169952 36 H 2.925081 4.245386 5.260856 5.279030 4.282775 37 H 1.084706 2.135950 3.387034 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397341 3.875518 3.392359 2.145561 1.083807 41 H 8.330682 9.134844 8.768138 7.507076 6.515305 42 H 11.935333 12.947746 12.800222 11.615185 10.482591 43 H 11.012034 12.183271 12.308775 11.288454 10.018301 44 H 7.008970 8.169722 8.489835 7.733246 6.498571 45 H 5.362462 6.454201 6.740745 6.028585 4.845908 46 H 6.426896 7.412567 7.281953 6.126552 4.895074 47 H 6.781602 7.935097 8.076605 7.110915 5.798664 48 H 7.826550 8.927472 8.917200 7.806491 6.524541 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469491 6.254187 7.026262 7.080657 33 H 3.040263 3.527259 3.895290 3.877564 3.430237 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021554 4.969124 5.020735 4.064977 36 H 7.287527 8.327885 9.606346 10.008033 9.165500 37 H 8.326419 9.167693 10.531440 11.147430 10.472950 38 H 10.061831 10.679241 12.065383 12.865165 12.364989 39 H 8.196432 8.277193 9.579708 10.692814 10.636776 40 H 5.934633 6.204060 7.555322 8.545892 8.357357 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987367 4.914033 4.965437 4.031945 45 H 3.457134 4.471226 5.688214 6.113003 5.416577 46 H 3.348269 3.695832 4.802786 5.519155 5.292180 47 H 4.008166 4.731919 5.658269 5.991888 5.437159 48 H 2.668164 3.178415 3.940003 4.283138 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384130 0.000000 33 H 2.974559 4.164679 0.000000 34 H 4.434888 4.950598 4.913423 0.000000 35 H 2.795595 7.125432 4.725429 3.519428 0.000000 36 H 7.804272 8.852292 8.521409 5.292204 5.201301 37 H 9.091313 8.502437 9.252821 5.688010 6.804480 38 H 11.009246 9.259709 10.901126 7.068909 8.938570 39 H 9.471133 7.452657 9.514673 5.040311 8.089229 40 H 7.146268 6.508796 7.576463 2.788278 5.628599 41 H 3.371774 5.127278 4.112860 3.184805 4.515874 42 H 3.388295 7.785694 4.639527 6.936892 6.027646 43 H 2.134418 7.874724 3.947443 6.557148 4.532981 44 H 2.797410 5.164554 2.698692 3.628768 2.582699 45 H 4.098317 4.601374 3.800511 2.523084 3.094023 46 H 4.289814 7.314871 6.172591 2.630109 3.062831 47 H 4.443121 8.542938 6.760338 3.901383 2.515377 48 H 3.113498 7.776566 5.645939 3.730011 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305734 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293385 4.959748 4.301511 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259624 8.869268 10.176438 7.457798 5.543093 42 H 11.070241 12.230526 13.939304 11.678438 9.571269 43 H 9.653214 11.094010 13.090608 11.585121 9.263792 44 H 5.957524 7.007662 8.972112 8.262026 6.071088 45 H 4.828188 5.471316 7.275495 6.600935 4.537703 46 H 5.804938 6.862504 8.439997 6.354699 4.010018 47 H 5.388609 6.970180 8.868770 7.527593 5.132642 48 H 6.710722 8.106133 9.919336 8.072238 5.681526 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962648 4.503874 0.000000 45 H 4.552247 7.168350 6.065372 1.778309 0.000000 46 H 3.524312 6.482461 6.128960 4.755613 4.375892 47 H 4.896997 6.912705 6.021866 4.917781 4.847727 48 H 3.518094 5.185986 4.624884 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119801492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000020 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2420 620. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 -0.000003273 -0.000001402 2 9 -0.000000775 -0.000001506 -0.000000386 3 9 0.000001325 0.000003259 0.000000982 4 8 0.000000639 0.000001029 -0.000000002 5 7 -0.000001663 0.000001006 0.000001216 6 7 -0.000002173 0.000001111 0.000000761 7 7 -0.000003010 0.000002133 0.000001666 8 7 0.000000697 -0.000000974 -0.000000324 9 7 0.000001197 0.000001257 0.000000149 10 6 -0.000003323 0.000002736 0.000002592 11 6 -0.000002906 0.000001392 0.000001495 12 6 -0.000001657 -0.000000248 0.000000416 13 6 -0.000000098 0.000000115 -0.000000232 14 6 0.000000552 -0.000001239 -0.000000804 15 6 0.000002110 -0.000000822 -0.000001001 16 6 0.000000300 -0.000001652 -0.000001095 17 6 0.000000180 -0.000002987 -0.000001504 18 6 0.000000374 -0.000001801 -0.000000574 19 6 0.000001280 0.000000601 0.000000095 20 6 0.000000678 -0.000001105 -0.000000572 21 6 0.000000053 -0.000001676 -0.000001026 22 6 0.000000167 -0.000001063 -0.000000606 23 6 0.000000988 0.000000086 -0.000000357 24 6 0.000001534 0.000000677 -0.000000003 25 6 0.000000989 0.000000302 -0.000000272 26 6 -0.000000088 0.000000600 0.000000177 27 6 0.000000681 0.000001694 0.000000460 28 6 0.000000674 0.000002038 0.000000971 29 6 0.000000235 0.000001403 0.000000439 30 6 -0.000000411 0.000000194 0.000000332 31 6 -0.000000680 -0.000000079 0.000000337 32 1 -0.000003036 0.000003209 0.000002286 33 1 -0.000002784 0.000000904 0.000001232 34 1 0.000000522 0.000000493 0.000000361 35 1 0.000000160 -0.000001771 -0.000000877 36 1 0.000000016 -0.000003629 -0.000001711 37 1 -0.000000381 -0.000002674 -0.000001027 38 1 -0.000000106 -0.000001603 -0.000000588 39 1 0.000001925 0.000001692 0.000000151 40 1 0.000001656 0.000000610 -0.000000260 41 1 0.000001029 0.000002258 0.000000666 42 1 0.000000271 0.000001796 0.000000660 43 1 -0.000000739 -0.000000385 0.000000041 44 1 -0.000002087 -0.000000937 0.000000100 45 1 -0.000001568 -0.000000644 0.000000326 46 1 0.000002521 -0.000000207 -0.000000838 47 1 0.000002493 -0.000001741 -0.000001528 48 1 0.000002181 -0.000000580 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000117 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= -9.09D-13 DEPred=-3.29D-11 R= 2.77D-02 Trust test= 2.77D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.60200485D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38826 0.61174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 -0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 -0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 -0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 0.00000 0.00000 2.49490 R13 2.45945 0.00000 -0.00000 0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 -0.00000 0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 0.00000 -0.00000 0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 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-0.00000 -0.00021 D98 -3.13412 -0.00000 -0.00000 0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 -0.00000 0.00000 -0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 -0.00000 0.00000 0.02562 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 -0.00000 0.00000 -0.00000 3.13633 D105 -0.02020 -0.00000 -0.00000 0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 -0.00000 0.00000 -0.00000 3.10869 D107 -3.13046 0.00000 0.00000 -0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 0.00000 -0.00000 0.00000 -0.00000 3.14054 D110 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 -0.00000 0.00000 0.00000 0.00456 D112 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D113 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D114 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D120 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 -0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.246267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.944552 6.662024 2 9 0 -2.015799 10.801302 2.890787 3 9 0 2.345721 9.537557 -0.061205 4 8 0 1.107298 8.410612 4.436686 5 7 0 1.135672 11.166817 5.059076 6 7 0 2.180026 10.896445 5.867478 7 7 0 2.709502 12.546053 4.417488 8 7 0 -0.482225 7.355802 6.490059 9 7 0 3.711477 4.228923 12.043225 10 6 0 3.096624 11.747695 5.447579 11 6 0 1.470282 12.146260 4.199443 12 6 0 -0.086461 10.391510 5.136537 13 6 0 -0.045272 9.172128 4.180290 14 6 0 -1.329647 8.305978 4.364293 15 6 0 -1.301559 7.077279 3.445351 16 6 0 -1.462149 7.859046 5.796979 17 6 0 -2.194871 7.254555 8.033979 18 6 0 -0.875723 7.013197 7.768933 19 6 0 2.937670 4.701898 11.323431 20 6 0 0.107753 6.425904 8.697054 21 6 0 -0.142638 6.375314 10.074508 22 6 0 0.779768 5.807962 10.939361 23 6 0 1.975784 5.288845 10.429607 24 6 0 2.242304 5.341859 9.057288 25 6 0 1.310351 5.908288 8.200334 26 6 0 0.058542 9.665424 2.742075 27 6 0 1.172707 9.356776 1.962730 28 6 0 1.261818 9.847912 0.669262 29 6 0 0.281012 10.645965 0.102859 30 6 0 -0.835392 10.960070 0.871447 31 6 0 -0.924254 10.467962 2.162712 32 1 0 4.075274 11.798929 5.903076 33 1 0 0.787122 12.529961 3.453955 34 1 0 0.980995 7.981507 5.302107 35 1 0 -2.195649 8.925375 4.117023 36 1 0 -2.751500 7.049334 8.936256 37 1 0 -1.056524 6.797049 10.478908 38 1 0 0.584903 5.771886 12.005118 39 1 0 3.171420 4.938591 8.670671 40 1 0 1.506005 5.947045 7.135039 41 1 0 1.964443 8.741284 2.369776 42 1 0 0.393634 11.009114 -0.911514 43 1 0 -1.635847 11.580375 0.485836 44 1 0 -0.933727 11.037850 4.901441 45 1 0 -0.172714 10.050772 6.169874 46 1 0 -0.412675 6.478409 3.654103 47 1 0 -2.188570 6.461750 3.609458 48 1 0 -1.281128 7.383886 2.397163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825009 0.000000 3 F 8.713410 5.416102 0.000000 4 O 4.662384 4.225984 4.799451 0.000000 5 N 5.454605 3.842765 5.507811 2.825746 0.000000 6 N 5.983073 5.145356 6.084679 3.062234 1.348069 7 N 7.641378 5.263406 5.407594 4.435009 2.188806 8 N 2.555611 5.213260 7.461662 2.802775 4.380540 9 N 9.344183 12.639818 13.287743 9.062433 10.175828 10 C 7.256689 5.793937 5.982915 4.014405 2.081751 11 C 6.585887 3.959072 5.071967 3.760733 1.345452 12 C 4.073084 2.988925 5.801833 2.416363 1.449382 13 C 4.022426 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978031 5.883039 2.440264 3.839911 15 C 3.722903 3.832236 5.625972 2.926280 5.026780 16 C 1.734531 4.172451 7.185791 2.959168 4.270189 17 C 1.717148 6.250113 9.558299 5.018097 5.937033 18 C 2.539683 6.280591 8.835223 4.121772 5.351784 19 C 8.189206 11.526017 12.383212 8.033185 9.180659 20 C 3.984725 7.574056 9.560229 4.805089 6.063642 21 C 4.697105 8.643145 10.905247 6.122893 7.053165 22 C 6.072068 9.875636 11.720689 7.011836 7.963777 23 C 6.755771 10.156462 11.324555 6.812840 8.006181 24 C 6.293486 9.271607 10.038003 5.661753 7.151256 25 C 4.977500 7.949601 9.082765 4.524146 6.127817 26 C 5.240036 2.369646 3.620210 2.355026 2.963592 27 C 6.417398 3.621397 2.346265 2.649521 3.586777 28 C 7.575372 4.072701 1.343409 4.035244 4.585399 29 C 7.800309 3.615524 2.349150 4.945868 5.056265 30 C 6.866692 2.344419 3.607334 4.794238 4.632933 31 C 5.546934 1.353764 4.062536 3.678431 3.622239 32 H 8.060492 6.868065 6.608919 4.737075 3.123005 33 H 6.736629 3.340925 4.872377 4.247036 2.134494 34 H 4.172165 4.769328 5.748816 0.974185 3.198310 35 H 2.833389 2.248356 6.201322 3.358069 4.124224 36 H 2.453230 7.153057 10.636129 6.081902 6.862675 37 H 4.418207 8.633298 11.409629 6.617715 7.298985 38 H 6.771836 10.729852 12.762324 8.032243 8.812272 39 H 7.120626 9.730657 9.903430 5.851679 7.481890 40 H 4.918034 7.347148 8.085965 3.675491 5.629634 41 H 6.583257 4.511924 2.586328 2.261893 3.715158 42 H 8.832778 4.506222 2.588272 5.988721 6.018590 43 H 7.288774 2.556385 4.508353 5.760336 5.363476 44 H 4.097155 2.295553 6.134616 3.359191 2.079397 45 H 3.530562 3.835710 6.740345 2.707858 2.047267 46 H 4.207380 4.673335 5.547130 2.579954 5.133468 47 H 3.480923 4.402051 6.595010 3.917284 5.940508 48 H 4.618718 3.530176 4.882203 3.304300 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473404 6.435944 0.000000 9 N 9.216347 11.328304 7.629035 0.000000 10 C 1.319505 1.359532 5.760525 10.020605 0.000000 11 C 2.201843 1.320244 5.657534 11.368029 2.088465 12 C 2.434378 3.602291 3.347263 10.005206 3.473904 13 C 3.282046 4.362157 2.970690 10.018691 4.255711 14 C 4.613880 5.856261 2.477869 10.049940 5.710586 15 C 5.707378 6.851361 3.165301 10.352154 6.720544 16 C 4.743016 6.424461 1.301486 8.885932 6.002173 17 C 6.090716 8.070430 2.308050 7.753286 7.407947 18 C 5.294596 7.395845 1.381209 6.860332 6.601794 19 C 8.289382 10.453462 6.488480 1.157837 9.175737 20 C 5.682125 7.908224 2.466498 5.386132 6.914759 21 C 6.598068 8.843903 3.731616 4.830843 7.795112 22 C 7.319657 9.573953 4.876959 3.508104 8.414744 23 C 7.231868 9.452565 5.082731 2.596118 8.233688 24 C 6.405638 8.581750 4.250846 3.508976 7.402337 25 C 5.574968 7.767076 2.869437 4.832544 6.698291 26 C 3.972940 4.258242 4.435556 11.375889 4.570071 27 C 4.316518 4.308023 5.219138 11.591230 4.643503 28 C 5.381819 4.839933 6.567646 12.920561 5.459670 29 C 6.074523 5.303199 7.225235 13.982806 6.140644 30 C 5.835848 5.258899 6.684630 13.812711 6.084578 31 C 4.852364 4.754646 5.348538 12.571402 5.347478 32 H 2.099454 2.151859 6.391927 9.753911 1.080675 33 H 3.230116 2.150396 6.131973 12.297750 3.149647 34 H 3.202216 4.960380 1.985888 8.184136 4.322178 35 H 5.108399 6.104105 3.321247 10.944199 6.143616 36 H 6.966894 8.969712 3.350733 7.705715 8.273211 37 H 6.967467 9.163778 4.068530 5.637038 8.189737 38 H 8.153291 10.391121 5.836389 3.486782 9.220648 39 H 6.658587 8.727910 4.893578 3.488469 7.533778 40 H 5.153404 7.237430 2.520646 5.648570 6.247009 41 H 4.114014 4.384575 4.988234 10.816152 4.448956 42 H 7.011321 6.010298 8.300428 14.993477 6.949081 43 H 6.632550 5.939064 7.431592 14.704114 6.858803 44 H 3.263231 3.972657 4.035472 10.906168 4.128664 45 H 2.518331 4.195766 2.731515 9.136582 3.753642 46 H 5.580338 6.866371 2.969394 9.614894 6.580054 47 H 6.621919 7.852565 3.465372 10.532070 7.697609 48 H 6.029987 6.830433 4.170231 11.310456 6.892937 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956700 2.519008 1.506616 2.483365 17 C 7.215663 4.762463 4.811317 3.914166 4.678134 18 C 6.677824 4.354933 4.269542 3.670000 4.344975 19 C 10.407831 8.932788 8.938979 8.923507 9.256221 20 C 7.403205 5.333013 5.288318 4.936964 5.476389 21 C 8.391765 6.365261 6.524834 6.143534 6.766208 22 C 9.277786 7.445269 7.594955 7.343108 7.880563 23 C 9.278718 7.635878 7.630105 7.537705 7.919551 24 C 8.396103 6.804000 6.609771 6.600684 6.860356 25 C 7.412489 5.606890 5.352674 5.237720 5.549638 26 C 3.204915 2.506327 1.524001 2.531156 3.007152 27 C 3.587848 3.567804 2.536758 3.624011 3.676448 28 C 4.217587 4.697861 3.806900 4.769329 4.685507 29 C 4.521864 5.053484 4.347885 5.121483 5.139290 30 C 4.218855 4.367511 3.843107 4.414575 4.681705 31 C 3.563532 3.090530 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181407 6.616777 7.566024 33 H 1.081521 2.857832 3.534896 4.811596 5.839041 34 H 4.335947 2.641021 1.931133 2.514725 3.078185 35 H 4.880568 2.763627 2.165413 1.093049 2.160093 36 H 8.138765 5.719304 5.869339 4.950118 5.679186 37 H 8.627310 6.511689 6.807071 6.303965 7.043400 38 H 10.116575 8.304762 8.554922 8.274620 8.861851 39 H 8.650794 7.268990 6.959415 7.081228 7.203158 40 H 6.859246 5.126717 4.640922 4.613298 4.772173 41 H 3.896888 3.818955 2.739077 3.875386 3.820019 42 H 5.345480 6.098430 5.430804 6.173393 6.108624 43 H 4.874335 5.044107 4.688132 5.085063 5.398922 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764583 4.187956 46 H 5.997288 4.197188 2.769111 2.164535 1.091942 47 H 6.785937 4.711035 3.502246 2.169954 1.092060 48 H 5.787804 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737420 6.609049 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024646 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790015 24 C 5.539749 4.939037 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400320 26 C 3.861079 6.236537 5.759901 10.323062 6.779283 27 C 4.887445 7.253963 6.587900 10.602155 7.421270 28 C 6.137512 8.538926 7.937885 11.949947 8.802695 29 C 6.574840 8.974092 8.561760 12.972702 9.575966 30 C 5.854061 8.178074 7.946996 12.753222 9.093311 31 C 4.505959 6.812652 6.585398 11.492637 7.752476 32 H 6.796836 8.031613 7.134215 9.002346 7.239954 33 H 5.689149 7.595973 7.198526 11.306285 8.075341 34 H 2.495766 4.251789 3.235778 7.130270 3.835116 35 H 2.120691 4.258425 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817970 2.735475 2.724586 4.588732 2.160623 38 H 6.862045 5.069063 4.649682 2.673029 3.405687 39 H 6.185235 5.879298 4.636431 2.673537 3.405709 40 H 3.775724 4.026681 2.685355 4.598117 2.150420 41 H 4.926012 7.182858 6.340641 9.870751 6.988757 42 H 7.640074 10.040862 9.639958 13.998106 10.649513 43 H 6.487426 8.717780 8.630203 13.626590 9.850523 44 H 3.344550 5.071154 4.942035 9.817024 6.063118 45 H 2.570088 3.922096 3.504008 8.052583 4.427750 46 H 2.756713 4.791861 4.175193 8.555664 5.070005 47 H 2.695435 4.494993 4.396464 9.427661 5.581937 48 H 3.437629 5.711860 5.399785 10.230814 6.521912 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039270 9.088216 9.051430 7.958891 6.743566 27 C 8.741864 9.660662 9.427671 8.221700 7.128725 28 C 10.123739 11.046651 10.796257 9.572087 8.499414 29 C 10.855954 11.877913 11.756390 10.590657 9.437914 30 C 10.305156 11.424354 11.464027 10.394446 9.156271 31 C 8.941879 10.082106 10.177181 9.156375 7.889041 32 H 8.037863 8.492126 8.202349 7.416373 6.900858 33 H 9.087126 10.060648 10.124544 9.229502 8.163849 34 H 5.159285 6.045116 5.876333 4.760255 3.578608 35 H 6.797742 8.069429 8.394875 7.546074 6.169950 36 H 2.925078 4.245385 5.260859 5.279034 4.282780 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330696 9.134857 8.768143 7.507071 6.515298 42 H 11.935342 12.947754 12.800223 11.615179 10.482584 43 H 11.012038 12.183273 12.308770 11.288442 10.018290 44 H 7.008972 8.169717 8.489813 7.733211 6.498537 45 H 5.362469 6.454198 6.740721 6.028543 4.845866 46 H 6.426908 7.412584 7.281981 6.126587 4.895107 47 H 6.781606 7.935109 8.076631 7.110953 5.798699 48 H 7.826558 8.927484 8.917220 7.806517 6.524565 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444274 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538764 5.469491 6.254183 7.026256 7.080651 33 H 3.040259 3.527255 3.895284 3.877555 3.430226 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021556 4.969125 5.020736 4.064978 36 H 7.287533 8.327890 9.606350 10.008037 9.165505 37 H 8.326435 9.167713 10.531459 11.147446 10.472963 38 H 10.061842 10.679256 12.065398 12.865177 12.364996 39 H 8.196414 8.277178 9.579694 10.692800 10.636759 40 H 5.934611 6.204041 7.555306 8.545877 8.357340 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914031 4.965436 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348269 3.695833 4.802786 5.519154 5.292178 47 H 4.008166 4.731921 5.658271 5.991889 5.437158 48 H 2.668163 3.178417 3.940005 4.283138 3.913513 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974551 4.164679 0.000000 34 H 4.434888 4.950600 4.913419 0.000000 35 H 2.795595 7.125432 4.725423 3.519429 0.000000 36 H 7.804277 8.852326 8.521429 5.292212 5.201299 37 H 9.091326 8.502493 9.252852 5.688031 6.804481 38 H 11.009252 9.259744 10.901141 7.068923 8.938569 39 H 9.471114 7.452568 9.514615 5.040290 8.089227 40 H 7.146249 6.508719 7.576407 2.788245 5.628598 41 H 3.371775 5.127281 4.112858 3.184807 4.515875 42 H 3.388295 7.785687 4.639517 6.936893 6.027648 43 H 2.134419 7.874716 3.947432 6.557148 4.532981 44 H 2.797409 5.164552 2.698690 3.628764 2.582695 45 H 4.098317 4.601373 3.800510 2.523078 3.094024 46 H 4.289813 7.314882 6.172589 2.630121 3.062831 47 H 4.443119 8.542945 6.760333 3.901393 2.515377 48 H 3.113495 7.776572 5.645932 3.730020 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305725 0.000000 38 H 4.709711 2.464662 0.000000 39 H 6.293390 4.959748 4.301510 0.000000 40 H 4.752450 4.297734 4.959515 2.479668 0.000000 41 H 8.259630 8.869290 10.176457 7.457784 5.543073 42 H 11.070244 12.230542 13.939316 11.678425 9.571255 43 H 9.653218 11.094021 13.090613 11.585104 9.263776 44 H 5.957541 7.007683 8.972115 8.261978 6.071042 45 H 4.828213 5.471344 7.275502 6.600879 4.537644 46 H 5.804929 6.862509 8.440011 6.354740 4.010061 47 H 5.388592 6.970172 8.868775 7.527641 5.132692 48 H 6.710712 8.106135 9.919346 8.072270 5.681557 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552245 7.168348 6.065371 1.778310 0.000000 46 H 3.524315 6.482460 6.128958 4.755613 4.375895 47 H 4.897000 6.912705 6.021864 4.917779 4.847730 48 H 3.518098 5.185986 4.624881 4.443371 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360625 0.0722592 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120204560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000010 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2346 1315. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000064 -0.000003207 -0.000001453 2 9 -0.000001110 -0.000001356 -0.000000247 3 9 0.000001239 0.000003280 0.000001067 4 8 0.000000440 0.000000918 0.000000321 5 7 -0.000002265 0.000000799 0.000001029 6 7 -0.000002280 0.000001539 0.000001379 7 7 -0.000003131 0.000002435 0.000002013 8 7 0.000000587 -0.000001054 -0.000000606 9 7 0.000001247 0.000001178 0.000000147 10 6 -0.000002785 0.000002433 0.000001929 11 6 -0.000002737 0.000001296 0.000001411 12 6 -0.000001516 -0.000000314 0.000000343 13 6 -0.000000007 0.000000069 0.000000081 14 6 0.000000640 -0.000001181 -0.000000723 15 6 0.000002072 -0.000000920 -0.000001029 16 6 0.000000432 -0.000001679 -0.000000882 17 6 0.000000146 -0.000002924 -0.000001281 18 6 0.000000454 -0.000001676 -0.000000952 19 6 0.000001127 0.000000717 -0.000000008 20 6 0.000000581 -0.000001068 -0.000000673 21 6 0.000000126 -0.000001658 -0.000000738 22 6 0.000000315 -0.000001095 -0.000000548 23 6 0.000000864 0.000000125 -0.000000191 24 6 0.000001383 0.000000707 -0.000000177 25 6 0.000001269 0.000000089 -0.000000350 26 6 0.000000066 0.000000459 0.000000241 27 6 0.000000612 0.000001699 0.000000554 28 6 0.000000662 0.000002140 0.000000692 29 6 0.000000197 0.000001395 0.000000572 30 6 -0.000000348 0.000000214 0.000000133 31 6 -0.000000322 -0.000000272 -0.000000013 32 1 -0.000003073 0.000003192 0.000002342 33 1 -0.000002747 0.000000943 0.000001266 34 1 0.000000568 0.000000652 0.000000035 35 1 0.000000147 -0.000001887 -0.000000876 36 1 -0.000000039 -0.000003674 -0.000001579 37 1 -0.000000426 -0.000002556 -0.000001008 38 1 -0.000000097 -0.000001534 -0.000000665 39 1 0.000001925 0.000001613 0.000000128 40 1 0.000001608 0.000000573 -0.000000234 41 1 0.000001000 0.000002291 0.000000697 42 1 0.000000274 0.000001768 0.000000712 43 1 -0.000000784 -0.000000399 0.000000069 44 1 -0.000001980 -0.000000975 0.000000195 45 1 -0.000001635 -0.000000608 0.000000192 46 1 0.000002498 -0.000000160 -0.000000849 47 1 0.000002539 -0.000001726 -0.000001538 48 1 0.000002201 -0.000000602 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 RMS 0.000001380 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 0.000000040 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= -3.50D-11 DEPred=-5.25D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.12183050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 -0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 -0.00000 0.00000 0.00000 0.00000 2.78601 R32 2.71796 0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 0.00000 0.00000 0.00000 0.00000 2.64622 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 0.00000 0.00000 2.64366 R40 2.62104 -0.00000 0.00000 -0.00000 -0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 -0.00000 -0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 -0.00000 -0.00000 2.61673 R51 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 1.56228 -0.00000 0.00000 0.00000 0.00000 1.56228 A2 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 0.00000 0.00000 1.78706 A8 1.95464 0.00000 0.00000 -0.00000 -0.00000 1.95463 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15242 0.00000 0.00000 0.00000 0.00000 2.15242 A12 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A13 2.14311 -0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A16 1.90321 -0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 -0.00000 0.00000 0.00000 0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.90445 0.00000 0.00000 -0.00000 -0.00000 1.90445 A21 1.91301 0.00000 0.00000 -0.00000 -0.00000 1.91301 A22 1.93149 0.00000 0.00000 -0.00000 -0.00000 1.93149 A23 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 -0.00000 0.00000 0.00000 0.00000 1.91995 A25 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 A26 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A27 1.93783 0.00000 0.00000 -0.00000 -0.00000 1.93783 A28 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91084 -0.00000 0.00000 0.00000 0.00000 1.91084 A31 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.91723 -0.00000 0.00000 0.00000 0.00000 1.91723 A34 1.92457 0.00000 0.00000 -0.00000 -0.00000 1.92457 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A38 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A39 1.98781 -0.00000 0.00000 0.00000 0.00000 1.98781 A40 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A41 2.15902 -0.00000 0.00000 -0.00000 -0.00000 2.15902 A42 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24706 -0.00000 0.00000 -0.00000 -0.00000 2.24706 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A49 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A50 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A51 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A52 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A53 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A54 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A55 2.10308 0.00000 0.00000 -0.00000 -0.00000 2.10308 A56 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A57 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A58 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A59 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A60 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A64 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A65 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A67 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A68 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A71 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A77 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A78 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A79 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A80 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A81 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05528 -0.00000 0.00000 -0.00000 -0.00000 2.05528 A83 2.14908 0.00000 0.00000 0.00000 0.00000 2.14908 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14226 0.00000 0.00000 0.00000 0.00000 3.14226 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.12109 0.00000 0.00000 0.00001 0.00001 3.12110 D3 0.00723 -0.00000 0.00000 0.00000 0.00000 0.00723 D4 -3.11212 0.00000 0.00000 0.00000 0.00000 -3.11212 D5 1.22659 -0.00000 0.00000 0.00001 0.00001 1.22660 D6 -0.89399 0.00000 0.00000 0.00001 0.00001 -0.89398 D7 -2.99176 -0.00000 0.00000 0.00001 0.00001 -2.99175 D8 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D9 3.08404 0.00000 0.00000 -0.00000 -0.00000 3.08404 D10 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D11 -3.14133 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0.00000 0.00000 0.00000 -3.14103 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 -0.00000 0.00000 0.00000 0.00000 -3.11613 D88 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D89 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D90 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D95 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D96 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 0.00000 -0.00000 -0.00000 -3.11038 D102 0.02562 -0.00000 0.00000 -0.00000 -0.00000 0.02562 D103 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D104 3.13633 -0.00000 0.00000 0.00000 0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 0.00000 0.00000 -0.02020 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D111 0.00456 0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D114 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D115 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D116 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D121 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 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 0.000031 0.000004 NO Predicted change in Energy=-1.543687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.944591 6.662038 2 9 0 -2.015806 10.801286 2.890772 3 9 0 2.345736 9.537563 -0.061195 4 8 0 1.107305 8.410630 4.436698 5 7 0 1.135652 11.166837 5.059076 6 7 0 2.180005 10.896477 5.867483 7 7 0 2.709476 12.546081 4.417486 8 7 0 -0.482222 7.355796 6.490058 9 7 0 3.711463 4.228866 12.043207 10 6 0 3.096600 11.747729 5.447582 11 6 0 1.470259 12.146278 4.199440 12 6 0 -0.086474 10.391521 5.136534 13 6 0 -0.045271 9.172135 4.180293 14 6 0 -1.329639 8.305974 4.364294 15 6 0 -1.301533 7.077269 3.445360 16 6 0 -1.462143 7.859051 5.796982 17 6 0 -2.194858 7.254591 8.033992 18 6 0 -0.875716 7.013208 7.768938 19 6 0 2.937659 4.701854 11.323417 20 6 0 0.107756 6.425902 8.697055 21 6 0 -0.142617 6.375342 10.074513 22 6 0 0.779785 5.807977 10.939362 23 6 0 1.975777 5.288816 10.429598 24 6 0 2.242279 5.341799 9.057275 25 6 0 1.310331 5.908242 8.200326 26 6 0 0.058545 9.665425 2.742076 27 6 0 1.172717 9.356783 1.962737 28 6 0 1.261828 9.847912 0.669266 29 6 0 0.281017 10.645953 0.102855 30 6 0 -0.835393 10.960053 0.871436 31 6 0 -0.924255 10.467951 2.162704 32 1 0 4.075248 11.798971 5.903082 33 1 0 0.787099 12.529972 3.453947 34 1 0 0.980999 7.981520 5.302115 35 1 0 -2.195646 8.925361 4.117014 36 1 0 -2.751484 7.049384 8.936276 37 1 0 -1.056484 6.797112 10.478919 38 1 0 0.584935 5.771924 12.005123 39 1 0 3.171378 4.938497 8.670651 40 1 0 1.505970 5.946977 7.135026 41 1 0 1.964456 8.741300 2.369790 42 1 0 0.393640 11.009098 -0.911520 43 1 0 -1.635852 11.580349 0.485819 44 1 0 -0.933744 11.037853 4.901431 45 1 0 -0.172730 10.050786 6.169872 46 1 0 -0.412645 6.478409 3.654123 47 1 0 -2.188539 6.461733 3.609465 48 1 0 -1.281097 7.383869 2.397170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824994 0.000000 3 F 8.713407 5.416102 0.000000 4 O 4.662376 4.225984 4.799451 0.000000 5 N 5.454572 3.842767 5.507814 2.825745 0.000000 6 N 5.983040 5.145357 6.084681 3.062232 1.348069 7 N 7.641345 5.263407 5.407595 4.435006 2.188806 8 N 2.555611 5.213266 7.461660 2.802777 4.380555 9 N 9.344182 12.639833 13.287739 9.062437 10.175870 10 C 7.256656 5.793938 5.982913 4.014400 2.081751 11 C 6.585855 3.959074 5.071969 3.760731 1.345452 12 C 4.073053 2.988925 5.801835 2.416362 1.449382 13 C 4.022414 2.863566 4.882691 1.405013 2.479047 14 C 2.842273 2.978032 5.883038 2.440264 3.839912 15 C 3.722924 3.832239 5.625971 2.926278 5.026780 16 C 1.734530 4.172450 7.185790 2.959168 4.270186 17 C 1.717148 6.250106 9.558296 5.018091 5.937011 18 C 2.539682 6.280592 8.835220 4.121770 5.351784 19 C 8.189205 11.526031 12.383208 8.033189 9.180698 20 C 3.984725 7.574062 9.560226 4.805089 6.063656 21 C 4.697106 8.643145 10.905234 6.122881 7.053156 22 C 6.072068 9.875640 11.720677 7.011827 7.963780 23 C 6.755770 10.156474 11.324552 6.812843 8.006214 24 C 6.293484 9.271625 10.038009 5.661768 7.151314 25 C 4.977498 7.949617 9.082772 4.524164 6.127869 26 C 5.240027 2.369647 3.620210 2.355026 2.963594 27 C 6.417392 3.621397 2.346265 2.649522 3.586779 28 C 7.575368 4.072701 1.343409 4.035244 4.585402 29 C 7.800303 3.615523 2.349150 4.945869 5.056268 30 C 6.866683 2.344419 3.607334 4.794238 4.632936 31 C 5.546923 1.353765 4.062536 3.678431 3.622241 32 H 8.060459 6.868065 6.608917 4.737069 3.123005 33 H 6.736599 3.340928 4.872381 4.247036 2.134494 34 H 4.172157 4.769329 5.748815 0.974185 3.198317 35 H 2.833388 2.248356 6.201320 3.358069 4.124226 36 H 2.453231 7.153048 10.636125 6.081894 6.862647 37 H 4.418209 8.633289 11.409609 6.617693 7.298949 38 H 6.771837 10.729851 12.762307 8.032228 8.812261 39 H 7.120624 9.730681 9.903445 5.851706 7.481970 40 H 4.918029 7.347171 8.085983 3.675527 5.629712 41 H 6.583253 4.511924 2.586329 2.261893 3.715159 42 H 8.832772 4.506222 2.588271 5.988721 6.018594 43 H 7.288764 2.556385 4.508353 5.760336 5.363478 44 H 4.097121 2.295554 6.134617 3.359190 2.079397 45 H 3.530525 3.835710 6.740346 2.707858 2.047267 46 H 4.207399 4.673339 5.547132 2.579952 5.133467 47 H 3.480956 4.402054 6.595008 3.917283 5.940507 48 H 4.618737 3.530181 4.882200 3.304296 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473419 6.435958 0.000000 9 N 9.216396 11.328356 7.629033 0.000000 10 C 1.319505 1.359532 5.760538 10.020660 0.000000 11 C 2.201843 1.320244 5.657547 11.368073 2.088465 12 C 2.434378 3.602291 3.347278 10.005237 3.473904 13 C 3.282045 4.362156 2.970695 10.018701 4.255708 14 C 4.613880 5.856260 2.477867 10.049936 5.710585 15 C 5.707375 6.851359 3.165285 10.352125 6.720540 16 C 4.743012 6.424458 1.301486 8.885931 6.002168 17 C 6.090692 8.070407 2.308050 7.753285 7.407924 18 C 5.294596 7.395844 1.381209 6.860332 6.601793 19 C 8.289427 10.453508 6.488479 1.157837 9.175786 20 C 5.682141 7.908239 2.466498 5.386131 6.914774 21 C 6.598056 8.843891 3.731614 4.830843 7.795099 22 C 7.319659 9.573955 4.876958 3.508105 8.414745 23 C 7.231906 9.452603 5.082730 2.596118 8.233729 24 C 6.405708 8.581817 4.250846 3.508976 7.402410 25 C 5.575031 7.767135 2.869438 4.832544 6.698355 26 C 3.972940 4.258241 4.435559 11.375896 4.570069 27 C 4.316518 4.308021 5.219138 11.591231 4.643500 28 C 5.381821 4.839933 6.567646 12.920562 5.459669 29 C 6.074525 5.303201 7.225236 13.982810 6.140645 30 C 5.835850 5.258902 6.684632 13.812720 6.084579 31 C 4.852366 4.754647 5.348541 12.571412 5.347478 32 H 2.099454 2.151859 6.391939 9.753972 1.080675 33 H 3.230116 2.150396 6.131985 12.297790 3.149647 34 H 3.202223 4.960385 1.985889 8.184141 4.322182 35 H 5.108401 6.104106 3.321248 10.944201 6.143617 36 H 6.966864 8.969683 3.350734 7.705714 8.273180 37 H 6.967424 9.163736 4.068527 5.637039 8.189693 38 H 8.153276 10.391107 5.836387 3.486783 9.220631 39 H 6.658685 8.728006 4.893579 3.488467 7.533883 40 H 5.153498 7.237515 2.520647 5.648570 6.247103 41 H 4.114014 4.384572 4.988233 10.816150 4.448951 42 H 7.011324 6.010301 8.300428 14.993480 6.949082 43 H 6.632552 5.939067 7.431594 14.704125 6.858805 44 H 3.263232 3.972658 4.035486 10.906200 4.128666 45 H 2.518332 4.195767 2.731534 9.136617 3.753643 46 H 5.580334 6.866368 2.969373 9.614855 6.580048 47 H 6.621917 7.852563 3.465354 10.532033 7.697605 48 H 6.029984 6.830430 4.170218 11.310425 6.892932 11 12 13 14 15 11 C 0.000000 12 C 2.526012 0.000000 13 C 3.338072 1.550160 0.000000 14 C 4.755475 2.547807 1.560030 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434283 2.956697 2.519007 1.506616 2.483365 17 C 7.215642 4.762444 4.811309 3.914167 4.678143 18 C 6.677824 4.354934 4.269540 3.669999 4.344968 19 C 10.407871 8.932816 8.938988 8.923503 9.256194 20 C 7.403219 5.333026 5.288322 4.936962 5.476374 21 C 8.391756 6.365256 6.524826 6.143531 6.766200 22 C 9.277789 7.445273 7.594952 7.343105 7.880549 23 C 9.278751 7.635903 7.630113 7.537701 7.919527 24 C 8.396161 6.804042 6.609789 6.600682 6.860324 25 C 7.412541 5.606930 5.352692 5.237719 5.549608 26 C 3.204915 2.506327 1.524002 2.531156 3.007153 27 C 3.587849 3.567805 2.536758 3.624011 3.676447 28 C 4.217589 4.697862 3.806900 4.769329 4.685507 29 C 4.521867 5.053486 4.347886 5.121482 5.139291 30 C 4.218858 4.367513 3.843107 4.414574 4.681707 31 C 3.563534 3.090531 2.553902 3.112150 3.644759 32 H 3.131930 4.459646 5.181404 6.616774 7.566019 33 H 1.081521 2.857832 3.534896 4.811598 5.839043 34 H 4.335952 2.641027 1.931134 2.514722 3.078175 35 H 4.880570 2.763630 2.165413 1.093049 2.160093 36 H 8.138738 5.719282 5.869329 4.950119 5.679198 37 H 8.627275 6.511664 6.807053 6.303961 7.043400 38 H 10.116564 8.304756 8.554914 8.274616 8.861841 39 H 8.650875 7.269047 6.959441 7.081226 7.203120 40 H 6.859321 5.126775 4.640952 4.613296 4.772134 41 H 3.896887 3.818956 2.739077 3.875386 3.820018 42 H 5.345484 6.098432 5.430804 6.173392 6.108624 43 H 4.874339 5.044109 4.688132 5.085062 5.398924 44 H 2.738728 1.091277 2.188682 2.812190 4.235757 45 H 3.312567 1.091479 2.178692 2.764583 4.187954 46 H 5.997286 4.197187 2.769111 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239954 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737418 6.609048 5.702501 0.000000 20 C 3.595681 2.535430 1.474295 4.228295 0.000000 21 C 4.715911 3.024648 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195902 4.264230 1.438281 2.790014 24 C 5.539748 4.939035 3.765012 2.455297 2.420997 25 C 4.155518 3.758546 2.487136 3.722536 1.400321 26 C 3.861078 6.236532 5.759899 10.323069 6.779284 27 C 4.887445 7.253958 6.587897 10.602156 7.421269 28 C 6.137511 8.538922 7.937882 11.949948 8.802694 29 C 6.574839 8.974087 8.561758 12.972705 9.575966 30 C 5.854060 8.178068 7.946995 12.753230 9.093313 31 C 4.505957 6.812645 6.585397 11.492646 7.752479 32 H 6.796832 8.031588 7.134213 9.002401 7.239969 33 H 5.689148 7.595955 7.198527 11.306321 8.075355 34 H 2.495763 4.251782 3.235774 7.130274 3.835116 35 H 2.120692 4.258426 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601188 2.936189 37 H 4.817967 2.735479 2.724587 4.588732 2.160623 38 H 6.862044 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879295 4.636430 2.673536 3.405709 40 H 3.775723 4.026676 2.685353 4.598117 2.150420 41 H 4.926011 7.182854 6.340637 9.870749 6.988754 42 H 7.640073 10.040858 9.639956 13.998108 10.649512 43 H 6.487424 8.717774 8.630202 13.626600 9.850526 44 H 3.344547 5.071136 4.942037 9.817054 6.063132 45 H 2.570084 3.922073 3.504010 8.052616 4.427766 46 H 2.756712 4.791868 4.175182 8.555627 5.069984 47 H 2.695437 4.495009 4.396458 9.427626 5.581919 48 H 3.437629 5.711868 5.399779 10.230786 6.521898 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791186 2.428675 1.398965 0.000000 25 C 2.416986 2.791748 2.407523 1.386992 0.000000 26 C 8.039263 9.088212 9.051436 7.958905 6.743580 27 C 8.741854 9.660653 9.427672 8.221711 7.128736 28 C 10.123728 11.046642 10.796257 9.572096 8.499424 29 C 10.855946 11.877907 11.756393 10.590668 9.437925 30 C 10.305151 11.424352 11.464033 10.394459 9.156284 31 C 8.941875 10.082105 10.177189 9.156390 7.889055 32 H 8.037847 8.492126 8.202393 7.416453 6.900926 33 H 9.087119 10.060652 10.124575 9.229554 8.163895 34 H 5.159274 6.045108 5.876336 4.760271 3.578626 35 H 6.797744 8.069430 8.394877 7.546076 6.169952 36 H 2.925081 4.245386 5.260857 5.279030 4.282775 37 H 1.084706 2.135950 3.387035 3.875674 3.403512 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409218 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330683 9.134846 8.768141 7.507080 6.515308 42 H 11.935334 12.947748 12.800225 11.615189 10.482594 43 H 11.012034 12.183273 12.308777 11.288457 10.018303 44 H 7.008970 8.169724 8.489840 7.733252 6.498575 45 H 5.362464 6.454204 6.740751 6.028592 4.845914 46 H 6.426893 7.412563 7.281948 6.126545 4.895068 47 H 6.781601 7.935095 8.076601 7.110910 5.798659 48 H 7.826548 8.927470 8.917196 7.806486 6.524537 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538762 5.469487 6.254182 7.026256 7.080652 33 H 3.040261 3.527257 3.895287 3.877560 3.430232 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021554 4.969124 5.020734 4.064976 36 H 7.287526 8.327885 9.606345 10.008031 9.165498 37 H 8.326418 9.167693 10.531440 11.147430 10.472949 38 H 10.061832 10.679242 12.065384 12.865166 12.364990 39 H 8.196436 8.277198 9.579712 10.692818 10.636780 40 H 5.934636 6.204064 7.555326 8.545895 8.357360 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144991 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166598 1.083607 44 H 2.744269 3.987368 4.914033 4.965437 4.031945 45 H 3.457134 4.471225 5.688214 6.113003 5.416577 46 H 3.348271 3.695835 4.802789 5.519157 5.292182 47 H 4.008166 4.731920 5.658269 5.991888 5.437158 48 H 2.668163 3.178415 3.940003 4.283139 3.913515 31 32 33 34 35 31 C 0.000000 32 H 6.384127 0.000000 33 H 2.974554 4.164679 0.000000 34 H 4.434888 4.950603 4.913425 0.000000 35 H 2.795594 7.125432 4.725425 3.519428 0.000000 36 H 7.804270 8.852294 8.521404 5.292204 5.201300 37 H 9.091313 8.502444 9.252822 5.688010 6.804481 38 H 11.009247 9.259724 10.901132 7.068910 8.938571 39 H 9.471137 7.452686 9.514687 5.040315 8.089229 40 H 7.146271 6.508819 7.576474 2.788283 5.628599 41 H 3.371774 5.127275 4.112859 3.184805 4.515874 42 H 3.388295 7.785688 4.639523 6.936893 6.027646 43 H 2.134418 7.874718 3.947437 6.557148 4.532980 44 H 2.797410 5.164553 2.698691 3.628769 2.582698 45 H 4.098318 4.601374 3.800511 2.523085 3.094026 46 H 4.289816 7.314874 6.172591 2.630108 3.062831 47 H 4.443120 8.542940 6.760336 3.901383 2.515376 48 H 3.113498 7.776566 5.645936 3.730009 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305735 0.000000 38 H 4.709715 2.464663 0.000000 39 H 6.293385 4.959748 4.301511 0.000000 40 H 4.752443 4.297734 4.959515 2.479669 0.000000 41 H 8.259625 8.869269 10.176439 7.457802 5.543098 42 H 11.070240 12.230526 13.939305 11.678442 9.571272 43 H 9.653211 11.094010 13.090609 11.585125 9.263794 44 H 5.957518 7.007661 8.972113 8.262033 6.071093 45 H 4.828185 5.471316 7.275498 6.600943 4.537710 46 H 5.804939 6.862503 8.439993 6.354691 4.010012 47 H 5.388613 6.970181 8.868769 7.527587 5.132636 48 H 6.710724 8.106133 9.919334 8.072232 5.681521 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529372 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552246 7.168350 6.065372 1.778309 0.000000 46 H 3.524315 6.482463 6.128962 4.755613 4.375892 47 H 4.896998 6.912704 6.021865 4.917780 4.847729 48 H 3.518094 5.185986 4.624884 4.443374 4.751231 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775949 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360627 0.0722590 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118516632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000015 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2370. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3228 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1155. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000052 -0.000003301 -0.000001519 2 9 -0.000000865 -0.000001440 -0.000000338 3 9 0.000001277 0.000003257 0.000001022 4 8 0.000000582 0.000001026 0.000000097 5 7 -0.000001971 0.000000836 0.000001074 6 7 -0.000002108 0.000001215 0.000001127 7 7 -0.000003076 0.000002015 0.000001844 8 7 0.000000485 -0.000000822 -0.000000668 9 7 0.000001242 0.000001241 0.000000175 10 6 -0.000003142 0.000002841 0.000002198 11 6 -0.000002631 0.000001641 0.000001503 12 6 -0.000001738 -0.000000331 0.000000383 13 6 -0.000000127 -0.000000005 -0.000000122 14 6 0.000000500 -0.000001222 -0.000000620 15 6 0.000002106 -0.000000852 -0.000001010 16 6 0.000000593 -0.000001673 -0.000000929 17 6 0.000000048 -0.000002947 -0.000001414 18 6 0.000000515 -0.000001784 -0.000000726 19 6 0.000000891 0.000000819 -0.000000243 20 6 0.000000664 -0.000001101 -0.000000661 21 6 0.000000091 -0.000001750 -0.000000732 22 6 0.000000484 -0.000001215 -0.000000675 23 6 0.000001050 0.000000061 -0.000000281 24 6 0.000001465 0.000000688 0.000000295 25 6 0.000001237 0.000000192 -0.000000283 26 6 -0.000000055 0.000000545 0.000000246 27 6 0.000000682 0.000001686 0.000000462 28 6 0.000000699 0.000002082 0.000000838 29 6 0.000000226 0.000001394 0.000000507 30 6 -0.000000391 0.000000216 0.000000269 31 6 -0.000000602 -0.000000111 0.000000187 32 1 -0.000003086 0.000003168 0.000002301 33 1 -0.000002816 0.000000897 0.000001245 34 1 0.000000531 0.000000533 0.000000268 35 1 0.000000195 -0.000001816 -0.000000871 36 1 -0.000000066 -0.000003656 -0.000001596 37 1 -0.000000455 -0.000002642 -0.000001021 38 1 -0.000000143 -0.000001577 -0.000000669 39 1 0.000001874 0.000001722 0.000000127 40 1 0.000001643 0.000000619 -0.000000279 41 1 0.000001027 0.000002249 0.000000674 42 1 0.000000269 0.000001790 0.000000679 43 1 -0.000000740 -0.000000387 0.000000053 44 1 -0.000002042 -0.000000936 0.000000142 45 1 -0.000001565 -0.000000646 0.000000262 46 1 0.000002495 -0.000000190 -0.000000850 47 1 0.000002522 -0.000001738 -0.000001541 48 1 0.000002177 -0.000000592 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000104 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= 2.18D-11 DEPred=-1.54D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.57840488D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495700D-03 Quartic linear search produced a step of -0.70391. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 0.00000 -0.00000 0.00000 3.27779 R2 3.24494 -0.00000 -0.00000 0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 -0.00000 0.00000 1.84094 R7 2.54748 -0.00000 -0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 0.00000 -0.00000 0.00000 -0.00000 2.54254 R9 2.73894 0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 -0.00000 0.00000 -0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 -0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 -0.00000 0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 -0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 -0.00000 0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 -0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 -0.00000 0.00000 2.89994 R24 2.84709 -0.00000 0.00000 -0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 0.00000 -0.00000 0.00000 -0.00000 2.58323 R30 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R31 2.78601 0.00000 -0.00000 0.00000 0.00000 2.78601 R32 2.71796 -0.00000 0.00000 -0.00000 -0.00000 2.71796 R33 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 -0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 R37 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 -0.00000 -0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 -0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 -0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 0.00000 -0.00000 0.00000 -0.00000 1.56228 A2 1.86972 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.712432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.944565 6.662029 2 9 0 -2.015801 10.801297 2.890782 3 9 0 2.345726 9.537559 -0.061202 4 8 0 1.107300 8.410617 4.436690 5 7 0 1.135666 11.166824 5.059074 6 7 0 2.180020 10.896457 5.867478 7 7 0 2.709493 12.546063 4.417485 8 7 0 -0.482224 7.355800 6.490059 9 7 0 3.711472 4.228903 12.043220 10 6 0 3.096616 11.747708 5.447578 11 6 0 1.470274 12.146266 4.199441 12 6 0 -0.086465 10.391514 5.136536 13 6 0 -0.045271 9.172130 4.180291 14 6 0 -1.329644 8.305977 4.364294 15 6 0 -1.301551 7.077276 3.445355 16 6 0 -1.462147 7.859048 5.796980 17 6 0 -2.194867 7.254567 8.033984 18 6 0 -0.875721 7.013201 7.768935 19 6 0 2.937666 4.701883 11.323427 20 6 0 0.107754 6.425903 8.697055 21 6 0 -0.142633 6.375320 10.074510 22 6 0 0.779773 5.807965 10.939362 23 6 0 1.975781 5.288835 10.429604 24 6 0 2.242296 5.341841 9.057285 25 6 0 1.310345 5.908275 8.200332 26 6 0 0.058543 9.665424 2.742076 27 6 0 1.172711 9.356778 1.962733 28 6 0 1.261821 9.847912 0.669264 29 6 0 0.281014 10.645961 0.102858 30 6 0 -0.835392 10.960064 0.871444 31 6 0 -0.924254 10.467958 2.162710 32 1 0 4.075266 11.798946 5.903076 33 1 0 0.787113 12.529964 3.453951 34 1 0 0.980997 7.981511 5.302110 35 1 0 -2.195648 8.925371 4.117020 36 1 0 -2.751495 7.049351 8.936263 37 1 0 -1.056513 6.797065 10.478911 38 1 0 0.584912 5.771894 12.005120 39 1 0 3.171408 4.938563 8.670665 40 1 0 1.505995 5.947026 7.135036 41 1 0 1.964448 8.741289 2.369781 42 1 0 0.393635 11.009109 -0.911516 43 1 0 -1.635849 11.580367 0.485831 44 1 0 -0.933732 11.037851 4.901438 45 1 0 -0.172718 10.050777 6.169873 46 1 0 -0.412666 6.478409 3.654110 47 1 0 -2.188561 6.461745 3.609461 48 1 0 -1.281118 7.383881 2.397166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825004 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662382 4.225984 4.799451 0.000000 5 N 5.454594 3.842765 5.507811 2.825746 0.000000 6 N 5.983063 5.145356 6.084678 3.062234 1.348069 7 N 7.641367 5.263405 5.407593 4.435009 2.188806 8 N 2.555611 5.213262 7.461662 2.802776 4.380546 9 N 9.344183 12.639823 13.287743 9.062435 10.175844 10 C 7.256679 5.793937 5.982914 4.014405 2.081751 11 C 6.585876 3.959071 5.071967 3.760733 1.345452 12 C 4.073074 2.988925 5.801833 2.416363 1.449382 13 C 4.022422 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978031 5.883039 2.440264 3.839911 15 C 3.722910 3.832237 5.625972 2.926279 5.026780 16 C 1.734530 4.172451 7.185791 2.959168 4.270189 17 C 1.717148 6.250110 9.558298 5.018095 5.937027 18 C 2.539683 6.280591 8.835222 4.121772 5.351785 19 C 8.189206 11.526021 12.383211 8.033187 9.180674 20 C 3.984725 7.574058 9.560229 4.805090 6.063648 21 C 4.697106 8.643146 10.905244 6.122890 7.053166 22 C 6.072068 9.875638 11.720686 7.011834 7.963781 23 C 6.755771 10.156466 11.324554 6.812841 8.006194 24 C 6.293486 9.271613 10.038005 5.661758 7.151275 25 C 4.977500 7.949606 9.082767 4.524152 6.127834 26 C 5.240033 2.369646 3.620210 2.355026 2.963592 27 C 6.417396 3.621397 2.346265 2.649522 3.586777 28 C 7.575371 4.072701 1.343409 4.035244 4.585399 29 C 7.800307 3.615524 2.349150 4.945868 5.056265 30 C 6.866689 2.344419 3.607334 4.794238 4.632933 31 C 5.546930 1.353764 4.062536 3.678430 3.622238 32 H 8.060482 6.868064 6.608917 4.737074 3.123005 33 H 6.736618 3.340924 4.872377 4.247036 2.134494 34 H 4.172163 4.769328 5.748816 0.974185 3.198313 35 H 2.833388 2.248356 6.201322 3.358069 4.124224 36 H 2.453231 7.153054 10.636128 6.081900 6.862666 37 H 4.418208 8.633296 11.409624 6.617709 7.298977 38 H 6.771836 10.729853 12.762320 8.032240 8.812272 39 H 7.120626 9.730664 9.903434 5.851687 7.481915 40 H 4.918032 7.347154 8.085970 3.675501 5.629658 41 H 6.583256 4.511924 2.586328 2.261893 3.715158 42 H 8.832776 4.506222 2.588272 5.988721 6.018590 43 H 7.288770 2.556385 4.508353 5.760336 5.363475 44 H 4.097143 2.295554 6.134616 3.359191 2.079397 45 H 3.530550 3.835710 6.740345 2.707858 2.047267 46 H 4.207386 4.673337 5.547132 2.579954 5.133468 47 H 3.480934 4.402051 6.595010 3.917284 5.940507 48 H 4.618724 3.530177 4.882202 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473411 6.435950 0.000000 9 N 9.216366 11.328324 7.629034 0.000000 10 C 1.319505 1.359532 5.760531 10.020627 0.000000 11 C 2.201843 1.320244 5.657539 11.368046 2.088464 12 C 2.434378 3.602291 3.347268 10.005217 3.473904 13 C 3.282046 4.362157 2.970691 10.018695 4.255711 14 C 4.613881 5.856261 2.477869 10.049939 5.710586 15 C 5.707378 6.851361 3.165296 10.352145 6.720544 16 C 4.743016 6.424461 1.301486 8.885932 6.002172 17 C 6.090710 8.070424 2.308050 7.753286 7.407942 18 C 5.294598 7.395846 1.381209 6.860332 6.601796 19 C 8.289399 10.453480 6.488480 1.157837 9.175756 20 C 5.682133 7.908231 2.466498 5.386131 6.914767 21 C 6.598069 8.843903 3.731615 4.830843 7.795112 22 C 7.319662 9.573958 4.876959 3.508104 8.414749 23 C 7.231883 9.452580 5.082731 2.596118 8.233705 24 C 6.405662 8.581773 4.250846 3.508976 7.402363 25 C 5.574989 7.767096 2.869437 4.832544 6.698313 26 C 3.972939 4.258241 4.435557 11.375892 4.570070 27 C 4.316517 4.308021 5.219139 11.591231 4.643501 28 C 5.381818 4.839931 6.567646 12.920562 5.459669 29 C 6.074522 5.303198 7.225236 13.982808 6.140643 30 C 5.835847 5.258898 6.684630 13.812714 6.084577 31 C 4.852364 4.754645 5.348539 12.571405 5.347477 32 H 2.099454 2.151859 6.391933 9.753935 1.080675 33 H 3.230116 2.150396 6.131977 12.297765 3.149647 34 H 3.202219 4.960383 1.985889 8.184138 4.322181 35 H 5.108400 6.104105 3.321247 10.944200 6.143617 36 H 6.966886 8.969704 3.350733 7.705715 8.273202 37 H 6.967458 9.163769 4.068530 5.637038 8.189729 38 H 8.153291 10.391122 5.836389 3.486782 9.220648 39 H 6.658618 8.727941 4.893578 3.488468 7.533813 40 H 5.153433 7.237457 2.520646 5.648570 6.247039 41 H 4.114013 4.384574 4.988234 10.816152 4.448955 42 H 7.011321 6.010297 8.300428 14.993478 6.949079 43 H 6.632550 5.939063 7.431592 14.704118 6.858802 44 H 3.263231 3.972657 4.035477 10.906179 4.128665 45 H 2.518331 4.195767 2.731522 9.136593 3.753642 46 H 5.580338 6.866371 2.969387 9.614881 6.580053 47 H 6.621919 7.852564 3.465367 10.532058 7.697608 48 H 6.029986 6.830431 4.170227 11.310446 6.892935 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434286 2.956699 2.519008 1.506616 2.483365 17 C 7.215656 4.762457 4.811315 3.914166 4.678137 18 C 6.677825 4.354934 4.269542 3.670000 4.344973 19 C 10.407846 8.932798 8.938982 8.923506 9.256212 20 C 7.403212 5.333018 5.288320 4.936963 5.476384 21 C 8.391765 6.365261 6.524832 6.143533 6.766205 22 C 9.277791 7.445272 7.594955 7.343107 7.880559 23 C 9.278731 7.635887 7.630108 7.537704 7.919544 24 C 8.396122 6.804013 6.609776 6.600684 6.860346 25 C 7.412506 5.606902 5.352679 5.237720 5.549628 26 C 3.204914 2.506327 1.524001 2.531156 3.007152 27 C 3.587848 3.567804 2.536758 3.624011 3.676448 28 C 4.217586 4.697861 3.806900 4.769329 4.685508 29 C 4.521863 5.053484 4.347885 5.121482 5.139291 30 C 4.218855 4.367511 3.843107 4.414574 4.681706 31 C 3.563531 3.090530 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181406 6.616777 7.566024 33 H 1.081521 2.857832 3.534895 4.811596 5.839041 34 H 4.335949 2.641023 1.931133 2.514724 3.078182 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138757 5.719297 5.869336 4.950118 5.679190 37 H 8.627303 6.511684 6.807067 6.303964 7.043400 38 H 10.116576 8.304762 8.554921 8.274619 8.861847 39 H 8.650820 7.269007 6.959423 7.081227 7.203146 40 H 6.859269 5.126734 4.640930 4.613297 4.772161 41 H 3.896888 3.818955 2.739077 3.875386 3.820019 42 H 5.345480 6.098430 5.430804 6.173393 6.108624 43 H 4.874335 5.044107 4.688132 5.085063 5.398922 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997288 4.197188 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315581 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400321 26 C 3.861079 6.236536 5.759900 10.323065 6.779284 27 C 4.887445 7.253962 6.587899 10.602156 7.421270 28 C 6.137512 8.538924 7.937884 11.949948 8.802695 29 C 6.574840 8.974090 8.561760 12.972703 9.575966 30 C 5.854061 8.178072 7.946996 12.753225 9.093312 31 C 4.505958 6.812650 6.585398 11.492640 7.752477 32 H 6.796836 8.031607 7.134217 9.002368 7.239962 33 H 5.689148 7.595967 7.198526 11.306298 8.075347 34 H 2.495765 4.251787 3.235777 7.130271 3.835117 35 H 2.120691 4.258426 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735476 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185235 5.879297 4.636431 2.673536 3.405709 40 H 3.775724 4.026680 2.685355 4.598117 2.150420 41 H 4.926012 7.182857 6.340640 9.870751 6.988757 42 H 7.640074 10.040861 9.639957 13.998107 10.649513 43 H 6.487425 8.717778 8.630203 13.626594 9.850525 44 H 3.344548 5.071148 4.942035 9.817034 6.063123 45 H 2.570088 3.922089 3.504009 8.052594 4.427756 46 H 2.756713 4.791863 4.175189 8.555652 5.069998 47 H 2.695436 4.494998 4.396462 9.427650 5.581931 48 H 3.437629 5.711862 5.399783 10.230805 6.521908 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039269 9.088216 9.051433 7.958895 6.743570 27 C 8.741862 9.660660 9.427672 8.221703 7.128728 28 C 10.123737 11.046649 10.796257 9.572090 8.499417 29 C 10.855952 11.877912 11.756391 10.590660 9.437918 30 C 10.305155 11.424354 11.464030 10.394450 9.156275 31 C 8.941879 10.082106 10.177184 9.156379 7.889045 32 H 8.037863 8.492132 8.202368 7.416402 6.900883 33 H 9.087127 10.060652 10.124556 9.229519 8.163864 34 H 5.159283 6.045114 5.876334 4.760260 3.578613 35 H 6.797743 8.069430 8.394876 7.546075 6.169951 36 H 2.925079 4.245385 5.260858 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875517 3.392359 2.145560 1.083807 41 H 8.330693 9.134855 8.768143 7.507074 6.515301 42 H 11.935340 12.947753 12.800224 11.615182 10.482587 43 H 11.012037 12.183274 12.308772 11.288447 10.018294 44 H 7.008973 8.169721 8.489822 7.733224 6.498549 45 H 5.362469 6.454202 6.740731 6.028559 4.845881 46 H 6.426903 7.412577 7.281970 6.126574 4.895095 47 H 6.781604 7.935104 8.076622 7.110940 5.798687 48 H 7.826554 8.927480 8.917212 7.806507 6.524556 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469489 6.254182 7.026254 7.080650 33 H 3.040258 3.527254 3.895283 3.877554 3.430226 34 H 3.200040 3.616567 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969125 5.020736 4.064977 36 H 7.287531 8.327889 9.606348 10.008035 9.165503 37 H 8.326431 9.167708 10.531454 11.147442 10.472960 38 H 10.061840 10.679253 12.065395 12.865175 12.364995 39 H 8.196420 8.277184 9.579700 10.692805 10.636765 40 H 5.934618 6.204048 7.555312 8.545882 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348270 3.695834 4.802788 5.519156 5.292180 47 H 4.008165 4.731921 5.658270 5.991888 5.437157 48 H 2.668163 3.178416 3.940005 4.283138 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950603 4.913421 0.000000 35 H 2.795594 7.125432 4.725422 3.519429 0.000000 36 H 7.804275 8.852318 8.521421 5.292210 5.201299 37 H 9.091323 8.502484 9.252846 5.688026 6.804482 38 H 11.009252 9.259744 10.901141 7.068920 8.938570 39 H 9.471121 7.452607 9.514638 5.040297 8.089227 40 H 7.146255 6.508751 7.576427 2.788256 5.628598 41 H 3.371775 5.127279 4.112858 3.184807 4.515875 42 H 3.388295 7.785685 4.639517 6.936893 6.027647 43 H 2.134419 7.874715 3.947431 6.557148 4.532981 44 H 2.797409 5.164552 2.698690 3.628766 2.582695 45 H 4.098317 4.601373 3.800510 2.523080 3.094025 46 H 4.289814 7.314882 6.172589 2.630117 3.062831 47 H 4.443119 8.542945 6.760333 3.901390 2.515377 48 H 3.113496 7.776570 5.645932 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869285 10.176452 7.457789 5.543080 42 H 11.070243 12.230539 13.939314 11.678430 9.571260 43 H 9.653215 11.094019 13.090613 11.585110 9.263781 44 H 5.957533 7.007678 8.972116 8.261995 6.071056 45 H 4.828205 5.471339 7.275503 6.600899 4.537663 46 H 5.804932 6.862506 8.440005 6.354725 4.010046 47 H 5.388599 6.970174 8.868773 7.527625 5.132675 48 H 6.710716 8.106134 9.919342 8.072258 5.681545 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503873 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524316 6.482462 6.128960 4.755613 4.375895 47 H 4.897000 6.912705 6.021864 4.917779 4.847730 48 H 3.518097 5.185986 4.624882 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119396043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000008 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000009 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1280 225. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000222 -0.000003230 -0.000001434 2 9 -0.000001063 -0.000001376 -0.000000288 3 9 0.000001260 0.000003284 0.000001059 4 8 0.000000488 0.000000978 0.000000276 5 7 -0.000002328 0.000000888 0.000000842 6 7 -0.000002096 0.000001436 0.000001583 7 7 -0.000003360 0.000002264 0.000002075 8 7 0.000000727 -0.000001097 -0.000000769 9 7 0.000001229 0.000001168 0.000000135 10 6 -0.000002796 0.000002565 0.000001826 11 6 -0.000002502 0.000001499 0.000001355 12 6 -0.000001615 -0.000000388 0.000000316 13 6 -0.000000034 -0.000000023 0.000000013 14 6 0.000000607 -0.000001205 -0.000000637 15 6 0.000002051 -0.000000904 -0.000001038 16 6 0.000000205 -0.000001551 -0.000001024 17 6 0.000000131 -0.000002865 -0.000001367 18 6 0.000000315 -0.000001758 -0.000000557 19 6 0.000001210 0.000000679 0.000000071 20 6 0.000000621 -0.000001065 -0.000000666 21 6 0.000000134 -0.000001623 -0.000000783 22 6 0.000000217 -0.000001014 -0.000000543 23 6 0.000000857 0.000000127 -0.000000246 24 6 0.000001410 0.000000660 -0.000000230 25 6 0.000001227 0.000000091 -0.000000326 26 6 0.000000062 0.000000500 0.000000195 27 6 0.000000601 0.000001719 0.000000562 28 6 0.000000678 0.000002115 0.000000740 29 6 0.000000207 0.000001396 0.000000553 30 6 -0.000000391 0.000000205 0.000000185 31 6 -0.000000363 -0.000000258 0.000000036 32 1 -0.000003099 0.000003170 0.000002355 33 1 -0.000002742 0.000000896 0.000001314 34 1 0.000000551 0.000000625 0.000000092 35 1 0.000000186 -0.000001891 -0.000000862 36 1 -0.000000016 -0.000003649 -0.000001606 37 1 -0.000000389 -0.000002543 -0.000001006 38 1 -0.000000082 -0.000001513 -0.000000639 39 1 0.000001917 0.000001576 0.000000123 40 1 0.000001616 0.000000542 -0.000000267 41 1 0.000001009 0.000002294 0.000000693 42 1 0.000000272 0.000001775 0.000000694 43 1 -0.000000784 -0.000000405 0.000000058 44 1 -0.000001995 -0.000000960 0.000000195 45 1 -0.000001617 -0.000000635 0.000000253 46 1 0.000002514 -0.000000173 -0.000000845 47 1 0.000002553 -0.000001724 -0.000001540 48 1 0.000002197 -0.000000606 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000095 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.09D-11 DEPred=-4.71D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.15219553D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52979 0.47021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 -0.00000 -0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 -0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 0.00000 0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 0.00000 -0.00000 -0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R21 2.94803 0.00000 0.00000 0.00000 0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 -0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 -0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 -0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 -0.00000 0.00000 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-3.13412 0.00000 0.00000 -0.00000 0.00000 -3.13412 D99 3.13801 -0.00000 -0.00000 -0.00000 -0.00000 3.13801 D100 0.00411 0.00000 -0.00000 0.00000 -0.00000 0.00411 D101 -3.11038 0.00000 -0.00000 0.00000 0.00000 -3.11038 D102 0.02562 -0.00000 -0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 -0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 -0.00000 0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 -0.00000 0.00000 0.00000 -3.13046 D108 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 0.00000 -0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 0.00000 0.00000 -0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D115 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D116 3.13949 0.00000 -0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D122 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 -0.00000 -0.00000 -0.00000 -0.01002 D124 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.230755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.944579 6.662033 2 9 0 -2.015802 10.801291 2.890780 3 9 0 2.345731 9.537563 -0.061199 4 8 0 1.107304 8.410621 4.436692 5 7 0 1.135660 11.166830 5.059072 6 7 0 2.180017 10.896467 5.867475 7 7 0 2.709481 12.546076 4.417482 8 7 0 -0.482223 7.355797 6.490059 9 7 0 3.711465 4.228884 12.043216 10 6 0 3.096608 11.747722 5.447574 11 6 0 1.470263 12.146274 4.199439 12 6 0 -0.086467 10.391515 5.136535 13 6 0 -0.045270 9.172130 4.180292 14 6 0 -1.329641 8.305974 4.364293 15 6 0 -1.301542 7.077271 3.445357 16 6 0 -1.462144 7.859049 5.796981 17 6 0 -2.194862 7.254580 8.033988 18 6 0 -0.875719 7.013204 7.768937 19 6 0 2.937661 4.701868 11.323424 20 6 0 0.107755 6.425902 8.697055 21 6 0 -0.142626 6.375331 10.074513 22 6 0 0.779778 5.807970 10.939363 23 6 0 1.975778 5.288824 10.429603 24 6 0 2.242287 5.341819 9.057282 25 6 0 1.310337 5.908258 8.200330 26 6 0 0.058545 9.665423 2.742076 27 6 0 1.172714 9.356781 1.962734 28 6 0 1.261825 9.847914 0.669265 29 6 0 0.281016 10.645960 0.102858 30 6 0 -0.835392 10.960060 0.871442 31 6 0 -0.924254 10.467955 2.162709 32 1 0 4.075258 11.798964 5.903070 33 1 0 0.787099 12.529969 3.453950 34 1 0 0.980999 7.981513 5.302111 35 1 0 -2.195646 8.925366 4.117017 36 1 0 -2.751489 7.049370 8.936270 37 1 0 -1.056500 6.797088 10.478916 38 1 0 0.584922 5.771909 12.005122 39 1 0 3.171392 4.938529 8.670660 40 1 0 1.505982 5.947000 7.135032 41 1 0 1.964453 8.741294 2.369784 42 1 0 0.393638 11.009107 -0.911516 43 1 0 -1.635850 11.580360 0.485828 44 1 0 -0.933737 11.037849 4.901437 45 1 0 -0.172718 10.050779 6.169873 46 1 0 -0.412657 6.478406 3.654117 47 1 0 -2.188551 6.461739 3.609462 48 1 0 -1.281107 7.383874 2.397168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824997 0.000000 3 F 8.713408 5.416102 0.000000 4 O 4.662379 4.225984 4.799451 0.000000 5 N 5.454583 3.842763 5.507809 2.825747 0.000000 6 N 5.983055 5.145354 6.084673 3.062235 1.348069 7 N 7.641356 5.263401 5.407591 4.435012 2.188806 8 N 2.555611 5.213263 7.461663 2.802778 4.380552 9 N 9.344183 12.639827 13.287745 9.062438 10.175860 10 C 7.256670 5.793934 5.982909 4.014407 2.081751 11 C 6.585864 3.959068 5.071967 3.760736 1.345452 12 C 4.073062 2.988925 5.801833 2.416363 1.449382 13 C 4.022417 2.863565 4.882691 1.405014 2.479047 14 C 2.842272 2.978031 5.883040 2.440264 3.839912 15 C 3.722917 3.832238 5.625973 2.926278 5.026780 16 C 1.734530 4.172449 7.185791 2.959168 4.270188 17 C 1.717148 6.250106 9.558298 5.018094 5.937020 18 C 2.539682 6.280590 8.835223 4.121772 5.351786 19 C 8.189206 11.526025 12.383213 8.033189 9.180688 20 C 3.984725 7.574059 9.560230 4.805091 6.063654 21 C 4.697106 8.643144 10.905241 6.122887 7.053164 22 C 6.072068 9.875638 11.720684 7.011832 7.963783 23 C 6.755771 10.156469 11.324556 6.812844 8.006207 24 C 6.293485 9.271618 10.038011 5.661764 7.151297 25 C 4.977499 7.949611 9.082773 4.524159 6.127854 26 C 5.240029 2.369646 3.620210 2.355026 2.963591 27 C 6.417394 3.621397 2.346265 2.649522 3.586776 28 C 7.575369 4.072701 1.343409 4.035244 4.585397 29 C 7.800304 3.615524 2.349150 4.945869 5.056262 30 C 6.866684 2.344419 3.607334 4.794238 4.632931 31 C 5.546925 1.353764 4.062536 3.678430 3.622236 32 H 8.060474 6.868061 6.608911 4.737076 3.123005 33 H 6.736604 3.340920 4.872381 4.247039 2.134494 34 H 4.172161 4.769328 5.748816 0.974185 3.198317 35 H 2.833388 2.248355 6.201321 3.358069 4.124225 36 H 2.453231 7.153048 10.636127 6.081898 6.862657 37 H 4.418209 8.633291 11.409619 6.617703 7.298966 38 H 6.771837 10.729851 12.762316 8.032236 8.812269 39 H 7.120625 9.730672 9.903443 5.851698 7.481945 40 H 4.918031 7.347162 8.085979 3.675515 5.629686 41 H 6.583255 4.511924 2.586328 2.261893 3.715157 42 H 8.832773 4.506222 2.588272 5.988721 6.018588 43 H 7.288765 2.556385 4.508353 5.760336 5.363473 44 H 4.097128 2.295554 6.134617 3.359190 2.079397 45 H 3.530539 3.835711 6.740344 2.707857 2.047267 46 H 4.207392 4.673338 5.547136 2.579953 5.133469 47 H 3.480945 4.402052 6.595011 3.917284 5.940508 48 H 4.618731 3.530180 4.882203 3.304296 5.218932 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473419 6.435958 0.000000 9 N 9.216386 11.328349 7.629034 0.000000 10 C 1.319505 1.359532 5.760540 10.020653 0.000000 11 C 2.201843 1.320244 5.657545 11.368065 2.088464 12 C 2.434379 3.602291 3.347272 10.005226 3.473905 13 C 3.282045 4.362158 2.970693 10.018698 4.255711 14 C 4.613881 5.856261 2.477868 10.049938 5.710587 15 C 5.707378 6.851362 3.165291 10.352136 6.720544 16 C 4.743017 6.424461 1.301486 8.885932 6.002174 17 C 6.090705 8.070417 2.308050 7.753286 7.407937 18 C 5.294602 7.395849 1.381209 6.860332 6.601801 19 C 8.289419 10.453502 6.488480 1.157837 9.175781 20 C 5.682143 7.908240 2.466498 5.386131 6.914777 21 C 6.598069 8.843902 3.731615 4.830843 7.795113 22 C 7.319667 9.573963 4.876958 3.508104 8.414756 23 C 7.231901 9.452599 5.082731 2.596118 8.233726 24 C 6.405690 8.581803 4.250847 3.508976 7.402395 25 C 5.575015 7.767122 2.869438 4.832544 6.698341 26 C 3.972937 4.258240 4.435559 11.375895 4.570067 27 C 4.316513 4.308021 5.219140 11.591233 4.643498 28 C 5.381814 4.839929 6.567647 12.920564 5.459664 29 C 6.074518 5.303194 7.225237 13.982811 6.140638 30 C 5.835844 5.258894 6.684631 13.812718 6.084572 31 C 4.852361 4.754642 5.348540 12.571409 5.347474 32 H 2.099454 2.151859 6.391943 9.753966 1.080675 33 H 3.230116 2.150396 6.131981 12.297781 3.149647 34 H 3.202224 4.960389 1.985890 8.184141 4.322186 35 H 5.108401 6.104104 3.321248 10.944200 6.143617 36 H 6.966880 8.969695 3.350733 7.705715 8.273195 37 H 6.967448 9.163758 4.068529 5.637038 8.189718 38 H 8.153290 10.391121 5.836388 3.486782 9.220649 39 H 6.658656 8.727981 4.893578 3.488468 7.533856 40 H 5.153469 7.237492 2.520647 5.648570 6.247078 41 H 4.114010 4.384575 4.988235 10.816154 4.448953 42 H 7.011316 6.010292 8.300429 14.993481 6.949073 43 H 6.632546 5.939057 7.431593 14.704122 6.858796 44 H 3.263232 3.972657 4.035479 10.906187 4.128665 45 H 2.518332 4.195767 2.731527 9.136602 3.753642 46 H 5.580338 6.866374 2.969381 9.614870 6.580055 47 H 6.621920 7.852565 3.465362 10.532048 7.697609 48 H 6.029985 6.830431 4.170223 11.310437 6.892934 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338074 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826348 3.914166 2.550840 1.534582 0.000000 16 C 5.434285 2.956697 2.519007 1.506616 2.483365 17 C 7.215649 4.762449 4.811312 3.914166 4.678140 18 C 6.677826 4.354933 4.269541 3.670000 4.344971 19 C 10.407863 8.932806 8.938985 8.923505 9.256204 20 C 7.403218 5.333020 5.288321 4.936963 5.476380 21 C 8.391763 6.365258 6.524830 6.143532 6.766203 22 C 9.277793 7.445272 7.594954 7.343106 7.880555 23 C 9.278745 7.635893 7.630111 7.537703 7.919537 24 C 8.396146 6.804026 6.609783 6.600683 6.860336 25 C 7.412527 5.606915 5.352686 5.237720 5.549619 26 C 3.204914 2.506327 1.524002 2.531156 3.007154 27 C 3.587848 3.567804 2.536758 3.624012 3.676449 28 C 4.217586 4.697861 3.806900 4.769330 4.685509 29 C 4.521861 5.053484 4.347885 5.121483 5.139293 30 C 4.218851 4.367511 3.843107 4.414574 4.681708 31 C 3.563529 3.090530 2.553902 3.112150 3.644759 32 H 3.131930 4.459647 5.181406 6.616778 7.566024 33 H 1.081521 2.857832 3.534896 4.811595 5.839042 34 H 4.335955 2.641024 1.931134 2.514724 3.078179 35 H 4.880567 2.763629 2.165413 1.093049 2.160093 36 H 8.138746 5.719288 5.869332 4.950119 5.679194 37 H 8.627291 6.511673 6.807061 6.303963 7.043401 38 H 10.116574 8.304758 8.554918 8.274618 8.861845 39 H 8.650852 7.269026 6.959432 7.081227 7.203135 40 H 6.859299 5.126753 4.640942 4.613297 4.772149 41 H 3.896890 3.818955 2.739077 3.875387 3.820020 42 H 5.345477 6.098430 5.430804 6.173393 6.108626 43 H 4.874330 5.044107 4.688132 5.085063 5.398924 44 H 2.738727 1.091277 2.188682 2.812188 4.235755 45 H 3.312567 1.091479 2.178692 2.764585 4.187956 46 H 5.997290 4.197187 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502245 2.169954 1.092060 48 H 5.787804 4.239953 2.811527 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609048 5.702501 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973042 4.402541 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758547 2.487137 3.722536 1.400321 26 C 3.861078 6.236533 5.759900 10.323068 6.779285 27 C 4.887445 7.253961 6.587899 10.602158 7.421271 28 C 6.137512 8.538923 7.937885 11.949950 8.802696 29 C 6.574840 8.974089 8.561759 12.972706 9.575967 30 C 5.854060 8.178069 7.946996 12.753228 9.093313 31 C 4.505957 6.812646 6.585397 11.492643 7.752478 32 H 6.796838 8.031603 7.134223 9.002397 7.239975 33 H 5.689146 7.595958 7.198526 11.306313 8.075351 34 H 2.495765 4.251786 3.235777 7.130274 3.835118 35 H 2.120691 4.258425 4.328405 9.804135 5.703483 36 H 3.489001 1.079841 2.209635 6.601190 2.936190 37 H 4.817969 2.735478 2.724586 4.588732 2.160623 38 H 6.862045 5.069065 4.649683 2.673029 3.405687 39 H 6.185235 5.879296 4.636430 2.673536 3.405709 40 H 3.775724 4.026678 2.685354 4.598117 2.150420 41 H 4.926013 7.182857 6.340641 9.870753 6.988758 42 H 7.640073 10.040859 9.639957 13.998110 10.649514 43 H 6.487424 8.717775 8.630202 13.626597 9.850525 44 H 3.344544 5.071137 4.942032 9.817041 6.063124 45 H 2.570087 3.922081 3.504008 8.052602 4.427758 46 H 2.756713 4.791866 4.175187 8.555641 5.069992 47 H 2.695437 4.495005 4.396462 9.427640 5.581927 48 H 3.437629 5.711865 5.399781 10.230797 6.521904 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416986 2.791747 2.407523 1.386992 0.000000 26 C 8.039267 9.088214 9.051435 7.958901 6.743576 27 C 8.741860 9.660658 9.427674 8.221709 7.128734 28 C 10.123734 11.046648 10.796259 9.572095 8.499422 29 C 10.855950 11.877911 11.756394 10.590666 9.437923 30 C 10.305153 11.424353 11.464032 10.394456 9.156280 31 C 8.941877 10.082105 10.177186 9.156385 7.889050 32 H 8.037865 8.492141 8.202393 7.416439 6.900914 33 H 9.087124 10.060653 10.124568 9.229540 8.163882 34 H 5.159280 6.045113 5.876336 4.760266 3.578620 35 H 6.797744 8.069430 8.394876 7.546076 6.169952 36 H 2.925080 4.245386 5.260858 5.279032 4.282777 37 H 1.084706 2.135950 3.387034 3.875674 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330691 9.134853 8.768145 7.507080 6.515308 42 H 11.935338 12.947751 12.800226 11.615188 10.482592 43 H 11.012035 12.183273 12.308775 11.288452 10.018299 44 H 7.008968 8.169719 8.489828 7.733235 6.498559 45 H 5.362465 6.454201 6.740738 6.028572 4.845894 46 H 6.426899 7.412571 7.281960 6.126561 4.895083 47 H 6.781604 7.935102 8.076614 7.110927 5.798675 48 H 7.826552 8.927475 8.917205 7.806498 6.524547 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538760 5.469485 6.254176 7.026248 7.080644 33 H 3.040259 3.527258 3.895286 3.877555 3.430224 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742175 4.021555 4.969124 5.020735 4.064976 36 H 7.287528 8.327888 9.606347 10.008033 9.165499 37 H 8.326425 9.167702 10.531448 11.147437 10.472954 38 H 10.061837 10.679249 12.065391 12.865171 12.364993 39 H 8.196429 8.277193 9.579709 10.692814 10.636774 40 H 5.934628 6.204058 7.555321 8.545891 8.357354 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744270 3.987368 4.914033 4.965438 4.031945 45 H 3.457134 4.471223 5.688212 6.113002 5.416576 46 H 3.348272 3.695837 4.802792 5.519160 5.292183 47 H 4.008166 4.731922 5.658271 5.991890 5.437158 48 H 2.668164 3.178417 3.940006 4.283141 3.913517 31 32 33 34 35 31 C 0.000000 32 H 6.384122 0.000000 33 H 2.974548 4.164678 0.000000 34 H 4.434888 4.950609 4.913426 0.000000 35 H 2.795593 7.125433 4.725420 3.519429 0.000000 36 H 7.804271 8.852312 8.521409 5.292209 5.201299 37 H 9.091317 8.502474 9.252833 5.688020 6.804482 38 H 11.009249 9.259746 10.901138 7.068917 8.938571 39 H 9.471130 7.452657 9.514666 5.040307 8.089229 40 H 7.146264 6.508793 7.576453 2.788270 5.628599 41 H 3.371775 5.127276 4.112862 3.184806 4.515875 42 H 3.388295 7.785678 4.639517 6.936893 6.027646 43 H 2.134419 7.874710 3.947428 6.557148 4.532980 44 H 2.797410 5.164552 2.698689 3.628766 2.582695 45 H 4.098318 4.601374 3.800510 2.523081 3.094027 46 H 4.289817 7.314883 6.172592 2.630113 3.062831 47 H 4.443119 8.542946 6.760333 3.901388 2.515376 48 H 3.113498 7.776569 5.645933 3.730012 2.484041 36 37 38 39 40 36 H 0.000000 37 H 2.305731 0.000000 38 H 4.709714 2.464663 0.000000 39 H 6.293387 4.959748 4.301510 0.000000 40 H 4.752446 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869279 10.176448 7.457799 5.543092 42 H 11.070241 12.230533 13.939311 11.678439 9.571268 43 H 9.653211 11.094014 13.090610 11.585118 9.263788 44 H 5.957521 7.007666 8.972112 8.262011 6.071072 45 H 4.828195 5.471327 7.275499 6.600917 4.537683 46 H 5.804936 6.862505 8.440000 6.354710 4.010030 47 H 5.388607 6.970179 8.868772 7.527608 5.132658 48 H 6.710720 8.106134 9.919339 8.072246 5.681534 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481399 5.962648 4.503875 0.000000 45 H 4.552244 7.168349 6.065372 1.778310 0.000000 46 H 3.524319 6.482466 6.128963 4.755612 4.375894 47 H 4.897001 6.912706 6.021865 4.917778 4.847731 48 H 3.518096 5.185989 4.624885 4.443373 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360628 0.0722590 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9118433601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000004 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2287 269. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000003246 -0.000001442 2 9 -0.000001029 -0.000001368 -0.000000284 3 9 0.000001235 0.000003265 0.000001056 4 8 0.000000472 0.000000953 0.000000275 5 7 -0.000002126 0.000000818 0.000001027 6 7 -0.000002352 0.000001589 0.000001315 7 7 -0.000003111 0.000002456 0.000001909 8 7 0.000000627 -0.000000985 -0.000000512 9 7 0.000001265 0.000001209 0.000000164 10 6 -0.000002817 0.000002337 0.000002033 11 6 -0.000002825 0.000001269 0.000001475 12 6 -0.000001501 -0.000000222 0.000000351 13 6 -0.000000032 0.000000010 0.000000034 14 6 0.000000631 -0.000001153 -0.000000742 15 6 0.000002056 -0.000000920 -0.000001045 16 6 0.000000550 -0.000001721 -0.000000794 17 6 0.000000210 -0.000002972 -0.000001350 18 6 0.000000486 -0.000001687 -0.000000967 19 6 0.000001092 0.000000702 -0.000000026 20 6 0.000000576 -0.000001065 -0.000000723 21 6 0.000000103 -0.000001704 -0.000000792 22 6 0.000000242 -0.000001098 -0.000000544 23 6 0.000000943 0.000000107 -0.000000234 24 6 0.000001419 0.000000750 -0.000000153 25 6 0.000001218 0.000000164 -0.000000322 26 6 0.000000054 0.000000473 0.000000210 27 6 0.000000592 0.000001690 0.000000571 28 6 0.000000691 0.000002125 0.000000706 29 6 0.000000202 0.000001398 0.000000565 30 6 -0.000000368 0.000000220 0.000000191 31 6 -0.000000405 -0.000000242 0.000000031 32 1 -0.000003028 0.000003194 0.000002344 33 1 -0.000002746 0.000000944 0.000001266 34 1 0.000000539 0.000000623 0.000000091 35 1 0.000000150 -0.000001861 -0.000000874 36 1 -0.000000070 -0.000003670 -0.000001598 37 1 -0.000000435 -0.000002614 -0.000001002 38 1 -0.000000119 -0.000001568 -0.000000651 39 1 0.000001941 0.000001660 0.000000130 40 1 0.000001640 0.000000594 -0.000000213 41 1 0.000000999 0.000002274 0.000000685 42 1 0.000000274 0.000001777 0.000000698 43 1 -0.000000769 -0.000000389 0.000000062 44 1 -0.000001996 -0.000000974 0.000000199 45 1 -0.000001630 -0.000000646 0.000000181 46 1 0.000002507 -0.000000165 -0.000000839 47 1 0.000002534 -0.000001735 -0.000001534 48 1 0.000002192 -0.000000593 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001383 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 0.000000049 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= 2.27D-12 DEPred=-2.23D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.60047707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 -0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 -0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 -0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 0.00000 0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18800 0.00000 0.00000 0.00000 0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R18 2.92938 -0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 -0.00000 0.00000 -0.00000 -0.00000 2.87994 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R29 2.58323 -0.00000 0.00000 -0.00000 -0.00000 2.58323 R30 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 -0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 -0.00000 0.00000 -0.00000 -0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R47 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61826 R48 2.62920 -0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61673 0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A5 2.25655 0.00000 0.00000 0.00000 0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 -0.00000 -0.00000 2.14311 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 0.00000 0.00000 1.91301 A22 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A23 1.86687 0.00000 0.00000 -0.00000 -0.00000 1.86687 A24 1.91995 0.00000 0.00000 -0.00000 -0.00000 1.91995 A25 1.90640 -0.00000 0.00000 -0.00000 -0.00000 1.90640 A26 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A27 1.93783 -0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91084 -0.00000 0.00000 -0.00000 -0.00000 1.91084 A31 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A32 1.88972 -0.00000 0.00000 -0.00000 -0.00000 1.88972 A33 1.91723 -0.00000 0.00000 -0.00000 -0.00000 1.91723 A34 1.92457 -0.00000 0.00000 0.00000 0.00000 1.92457 A35 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A36 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A37 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A38 1.89400 0.00000 0.00000 -0.00000 -0.00000 1.89400 A39 1.98781 0.00000 0.00000 -0.00000 -0.00000 1.98781 A40 2.13617 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A41 2.15902 0.00000 0.00000 0.00000 0.00000 2.15902 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24706 0.00000 0.00000 0.00000 0.00000 2.24707 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A49 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A50 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08164 A51 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A52 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A53 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A54 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A55 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A56 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A57 2.09024 0.00000 0.00000 -0.00000 -0.00000 2.09024 A58 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A62 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A70 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A78 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A79 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A80 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A81 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A82 2.05528 -0.00000 0.00000 0.00000 0.00000 2.05528 A83 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14908 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14226 -0.00000 0.00000 -0.00000 -0.00000 3.14226 D1 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.12110 -0.00000 0.00000 -0.00001 -0.00001 3.12109 D3 0.00723 0.00000 0.00000 -0.00000 -0.00000 0.00723 D4 -3.11212 0.00000 0.00000 -0.00000 -0.00000 -3.11212 D5 1.22660 0.00000 0.00000 -0.00001 -0.00001 1.22659 D6 -0.89399 -0.00000 0.00000 -0.00001 -0.00001 -0.89400 D7 -2.99175 0.00000 0.00000 -0.00001 -0.00001 -2.99176 D8 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D9 3.08404 -0.00000 0.00000 0.00000 0.00000 3.08405 D10 -0.00788 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 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=-1.968766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.944539 6.662020 2 9 0 -2.015796 10.801308 2.890792 3 9 0 2.345715 9.537553 -0.061209 4 8 0 1.107295 8.410605 4.436683 5 7 0 1.135680 11.166810 5.059074 6 7 0 2.180033 10.896437 5.867477 7 7 0 2.709515 12.546041 4.417484 8 7 0 -0.482227 7.355806 6.490061 9 7 0 3.711483 4.228942 12.043231 10 6 0 3.096633 11.747685 5.447578 11 6 0 1.470293 12.146252 4.199441 12 6 0 -0.086456 10.391508 5.136537 13 6 0 -0.045272 9.172126 4.180290 14 6 0 -1.329650 8.305981 4.364294 15 6 0 -1.301570 7.077284 3.445349 16 6 0 -1.462151 7.859046 5.796979 17 6 0 -2.194876 7.254542 8.033975 18 6 0 -0.875726 7.013194 7.768933 19 6 0 2.937674 4.701913 11.323435 20 6 0 0.107752 6.425905 8.697054 21 6 0 -0.142649 6.375296 10.074506 22 6 0 0.779760 5.807950 10.939361 23 6 0 1.975786 5.288854 10.429610 24 6 0 2.242315 5.341886 9.057294 25 6 0 1.310361 5.908311 8.200339 26 6 0 0.058540 9.665423 2.742075 27 6 0 1.172704 9.356773 1.962728 28 6 0 1.261814 9.847910 0.669261 29 6 0 0.281010 10.645967 0.102860 30 6 0 -0.835392 10.960075 0.871450 31 6 0 -0.924253 10.467965 2.162715 32 1 0 4.075283 11.798917 5.903075 33 1 0 0.787134 12.529952 3.453951 34 1 0 0.980994 7.981504 5.302105 35 1 0 -2.195651 8.925383 4.117028 36 1 0 -2.751507 7.049316 8.936250 37 1 0 -1.056544 6.797013 10.478904 38 1 0 0.584887 5.771860 12.005116 39 1 0 3.171441 4.938636 8.670679 40 1 0 1.506023 5.947081 7.135045 41 1 0 1.964439 8.741278 2.369772 42 1 0 0.393631 11.009117 -0.911513 43 1 0 -1.635846 11.580383 0.485841 44 1 0 -0.933719 11.037852 4.901442 45 1 0 -0.172708 10.050770 6.169874 46 1 0 -0.412688 6.478410 3.654097 47 1 0 -2.188584 6.461758 3.609457 48 1 0 -1.281142 7.383894 2.397162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825015 0.000000 3 F 8.713411 5.416102 0.000000 4 O 4.662387 4.225984 4.799450 0.000000 5 N 5.454618 3.842765 5.507809 2.825746 0.000000 6 N 5.983086 5.145356 6.084680 3.062237 1.348069 7 N 7.641392 5.263406 5.407591 4.435009 2.188806 8 N 2.555611 5.213258 7.461662 2.802774 4.380536 9 N 9.344184 12.639813 13.287744 9.062432 10.175815 10 C 7.256702 5.793938 5.982917 4.014408 2.081751 11 C 6.585900 3.959072 5.071963 3.760732 1.345452 12 C 4.073096 2.988924 5.801832 2.416363 1.449383 13 C 4.022431 2.863565 4.882691 1.405014 2.479047 14 C 2.842270 2.978030 5.883040 2.440264 3.839911 15 C 3.722894 3.832233 5.625972 2.926281 5.026780 16 C 1.734531 4.172452 7.185791 2.959168 4.270191 17 C 1.717148 6.250116 9.558300 5.018100 5.937043 18 C 2.539683 6.280592 8.835224 4.121774 5.351786 19 C 8.189207 11.526012 12.383212 8.033184 9.180648 20 C 3.984726 7.574054 9.560230 4.805090 6.063639 21 C 4.697105 8.643149 10.905253 6.122899 7.053176 22 C 6.072068 9.875638 11.720695 7.011841 7.963783 23 C 6.755772 10.156459 11.324556 6.812839 8.006172 24 C 6.293487 9.271599 10.037998 5.661745 7.151234 25 C 4.977502 7.949593 9.082760 4.524137 6.127795 26 C 5.240039 2.369646 3.620210 2.355026 2.963592 27 C 6.417400 3.621397 2.346265 2.649521 3.586776 28 C 7.575374 4.072701 1.343409 4.035244 4.585397 29 C 7.800311 3.615524 2.349150 4.945868 5.056263 30 C 6.866695 2.344419 3.607334 4.794237 4.632932 31 C 5.546938 1.353764 4.062536 3.678430 3.622237 32 H 8.060505 6.868065 6.608923 4.737079 3.123005 33 H 6.736641 3.340924 4.872369 4.247033 2.134493 34 H 4.172168 4.769327 5.748817 0.974185 3.198307 35 H 2.833389 2.248355 6.201323 3.358069 4.124223 36 H 2.453230 7.153061 10.636130 6.081905 6.862687 37 H 4.418207 8.633307 11.409640 6.617727 7.299008 38 H 6.771835 10.729856 12.762333 8.032251 8.812284 39 H 7.120627 9.730645 9.903420 5.851666 7.481856 40 H 4.918036 7.347136 8.085953 3.675472 5.629598 41 H 6.583259 4.511924 2.586328 2.261893 3.715157 42 H 8.832780 4.506222 2.588272 5.988721 6.018589 43 H 7.288778 2.556386 4.508353 5.760335 5.363474 44 H 4.097170 2.295552 6.134614 3.359191 2.079397 45 H 3.530577 3.835709 6.740344 2.707859 2.047267 46 H 4.207372 4.673333 5.547129 2.579956 5.133469 47 H 3.480909 4.402048 6.595011 3.917285 5.940508 48 H 4.618710 3.530171 4.882205 3.304302 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473400 6.435940 0.000000 9 N 9.216331 11.328287 7.629035 0.000000 10 C 1.319505 1.359532 5.760521 10.020587 0.000000 11 C 2.201843 1.320244 5.657530 11.368015 2.088464 12 C 2.434378 3.602291 3.347260 10.005197 3.473905 13 C 3.282047 4.362157 2.970688 10.018688 4.255713 14 C 4.613881 5.856261 2.477870 10.049942 5.710588 15 C 5.707381 6.851361 3.165307 10.352165 6.720547 16 C 4.743018 6.424463 1.301486 8.885933 6.002175 17 C 6.090726 8.070441 2.308049 7.753287 7.407958 18 C 5.294599 7.395847 1.381209 6.860333 6.601797 19 C 8.289368 10.453447 6.488480 1.157837 9.175721 20 C 5.682122 7.908221 2.466498 5.386132 6.914755 21 C 6.598080 8.843915 3.731617 4.830843 7.795125 22 C 7.319663 9.573960 4.876960 3.508104 8.414751 23 C 7.231857 9.452553 5.082732 2.596118 8.233676 24 C 6.405610 8.581722 4.250846 3.508977 7.402308 25 C 5.574942 7.767051 2.869436 4.832545 6.698264 26 C 3.972941 4.258242 4.435555 11.375887 4.570073 27 C 4.316519 4.308021 5.219138 11.591229 4.643505 28 C 5.381819 4.839930 6.567646 12.920560 5.459672 29 C 6.074523 5.303197 7.225235 13.982804 6.140646 30 C 5.835848 5.258898 6.684629 13.812708 6.084579 31 C 4.852365 4.754645 5.348536 12.571398 5.347479 32 H 2.099455 2.151859 6.391923 9.753891 1.080675 33 H 3.230116 2.150396 6.131968 12.297736 3.149647 34 H 3.202214 4.960377 1.985888 8.184135 4.322177 35 H 5.108399 6.104104 3.321246 10.944198 6.143616 36 H 6.966907 8.969726 3.350733 7.705717 8.273224 37 H 6.967493 9.163805 4.068533 5.637037 8.189765 38 H 8.153306 10.391137 5.836390 3.486782 9.220664 39 H 6.658545 8.727867 4.893577 3.488469 7.533732 40 H 5.153362 7.237389 2.520644 5.648570 6.246966 41 H 4.114016 4.384574 4.988235 10.816152 4.448959 42 H 7.011322 6.010297 8.300428 14.993475 6.949082 43 H 6.632550 5.939063 7.431591 14.704111 6.858803 44 H 3.263231 3.972657 4.035469 10.906159 4.128664 45 H 2.518330 4.195766 2.731511 9.136572 3.753641 46 H 5.580342 6.866372 2.969402 9.614908 6.580059 47 H 6.621921 7.852565 3.465379 10.532083 7.697611 48 H 6.029990 6.830433 4.170237 11.310467 6.892940 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826346 3.914167 2.550840 1.534583 0.000000 16 C 5.434288 2.956701 2.519009 1.506616 2.483365 17 C 7.215673 4.762472 4.811321 3.914166 4.678130 18 C 6.677826 4.354935 4.269543 3.670001 4.344977 19 C 10.407818 8.932780 8.938976 8.923508 9.256231 20 C 7.403203 5.333011 5.288318 4.936965 5.476394 21 C 8.391776 6.365269 6.524839 6.143536 6.766211 22 C 9.277792 7.445273 7.594959 7.343110 7.880568 23 C 9.278708 7.635871 7.630103 7.537706 7.919561 24 C 8.396079 6.803983 6.609763 6.600685 6.860368 25 C 7.412467 5.606873 5.352665 5.237720 5.549649 26 C 3.204913 2.506326 1.524001 2.531156 3.007151 27 C 3.587845 3.567803 2.536758 3.624012 3.676448 28 C 4.217583 4.697860 3.806900 4.769330 4.685507 29 C 4.521861 5.053483 4.347885 5.121483 5.139289 30 C 4.218853 4.367510 3.843107 4.414574 4.681703 31 C 3.563530 3.090529 2.553902 3.112149 3.644755 32 H 3.131930 4.459647 5.181409 6.616778 7.566029 33 H 1.081521 2.857831 3.534893 4.811594 5.839037 34 H 4.335944 2.641019 1.931133 2.514727 3.078190 35 H 4.880567 2.763626 2.165412 1.093049 2.160093 36 H 8.138778 5.719315 5.869343 4.950117 5.679180 37 H 8.627335 6.511708 6.807082 6.303968 7.043400 38 H 10.116589 8.304771 8.554929 8.274622 8.861854 39 H 8.650757 7.268965 6.959402 7.081227 7.203174 40 H 6.859210 5.126690 4.640906 4.613297 4.772190 41 H 3.896885 3.818955 2.739077 3.875387 3.820021 42 H 5.345477 6.098429 5.430804 6.173393 6.108622 43 H 4.874334 5.044106 4.688132 5.085063 5.398919 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187957 46 H 5.997287 4.197189 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092061 48 H 5.787802 4.239952 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224402 1.366987 0.000000 19 C 7.737420 6.609049 5.702502 0.000000 20 C 3.595682 2.535431 1.474295 4.228295 0.000000 21 C 4.715914 3.024645 2.501996 3.721347 1.400941 22 C 5.973044 4.402539 3.774236 2.455082 2.421033 23 C 6.315581 5.195904 4.264231 1.438281 2.790015 24 C 5.539749 4.939038 3.765013 2.455297 2.420998 25 C 4.155518 3.758550 2.487137 3.722536 1.400320 26 C 3.861080 6.236540 5.759902 10.323060 6.779283 27 C 4.887446 7.253965 6.587901 10.602154 7.421271 28 C 6.137513 8.538927 7.937886 11.949947 8.802696 29 C 6.574841 8.974094 8.561761 12.972700 9.575966 30 C 5.854062 8.178076 7.946997 12.753219 9.093311 31 C 4.505959 6.812654 6.585399 11.492634 7.752476 32 H 6.796839 8.031623 7.134217 9.002329 7.239950 33 H 5.689150 7.595983 7.198527 11.306273 8.075338 34 H 2.495767 4.251792 3.235780 7.130268 3.835116 35 H 2.120691 4.258425 4.328404 9.804133 5.703481 36 H 3.489000 1.079841 2.209636 6.601192 2.936191 37 H 4.817972 2.735472 2.724586 4.588731 2.160623 38 H 6.862046 5.069062 4.649682 2.673029 3.405687 39 H 6.185234 5.879300 4.636431 2.673537 3.405709 40 H 3.775723 4.026683 2.685356 4.598117 2.150420 41 H 4.926013 7.182860 6.340642 9.870752 6.988758 42 H 7.640074 10.040864 9.639959 13.998104 10.649513 43 H 6.487427 8.717783 8.630204 13.626587 9.850523 44 H 3.344552 5.071164 4.942038 9.817016 6.063117 45 H 2.570091 3.922108 3.504011 8.052573 4.427747 46 H 2.756714 4.791858 4.175197 8.555678 5.070013 47 H 2.695435 4.494986 4.396466 9.427673 5.581943 48 H 3.437628 5.711856 5.399787 10.230825 6.521918 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386993 0.000000 26 C 8.039276 9.088220 9.051429 7.958884 6.743559 27 C 8.741871 9.660667 9.427671 8.221694 7.128718 28 C 10.123745 11.046656 10.796257 9.572081 8.499408 29 C 10.855959 11.877917 11.756389 10.590651 9.437908 30 C 10.305161 11.424357 11.464025 10.394439 9.156265 31 C 8.941884 10.082109 10.177179 9.156367 7.889033 32 H 8.037876 8.492134 8.202336 7.416341 6.900830 33 H 9.087136 10.060653 10.124535 9.229480 8.163829 34 H 5.159291 6.045120 5.876331 4.760247 3.578599 35 H 6.797743 8.069429 8.394874 7.546073 6.169949 36 H 2.925076 4.245384 5.260860 5.279037 4.282783 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875295 3.409217 2.155476 1.084138 2.150606 40 H 3.397340 3.875517 3.392358 2.145560 1.083807 41 H 8.330703 9.134863 8.768143 7.507065 6.515292 42 H 11.935347 12.947758 12.800222 11.615173 10.482579 43 H 11.012042 12.183276 12.308767 11.288436 10.018284 44 H 7.008981 8.169721 8.489807 7.733196 6.498523 45 H 5.362478 6.454202 6.740713 6.028525 4.845848 46 H 6.426913 7.412592 7.281993 6.126603 4.895123 47 H 6.781606 7.935112 8.076643 7.110970 5.798716 48 H 7.826561 8.927490 8.917230 7.806530 6.524576 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386439 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538767 5.469494 6.254186 7.026258 7.080652 33 H 3.040254 3.527248 3.895275 3.877548 3.430221 34 H 3.200040 3.616567 5.002558 5.884003 5.639313 35 H 2.742176 4.021556 4.969126 5.020737 4.064978 36 H 7.287536 8.327893 9.606351 10.008039 9.165508 37 H 8.326446 9.167724 10.531469 11.147456 10.472973 38 H 10.061848 10.679264 12.065406 12.865184 12.365002 39 H 8.196402 8.277167 9.579684 10.692789 10.636748 40 H 5.934598 6.204028 7.555294 8.545865 8.357329 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744268 3.987365 4.914029 4.965434 4.031942 45 H 3.457133 4.471223 5.688211 6.113001 5.416575 46 H 3.348267 3.695832 4.802784 5.519151 5.292175 47 H 4.008165 4.731922 5.658271 5.991888 5.437156 48 H 2.668162 3.178419 3.940006 4.283137 3.913510 31 32 33 34 35 31 C 0.000000 32 H 6.384128 0.000000 33 H 2.974546 4.164679 0.000000 34 H 4.434888 4.950600 4.913414 0.000000 35 H 2.795595 7.125432 4.725420 3.519430 0.000000 36 H 7.804280 8.852340 8.521441 5.292216 5.201298 37 H 9.091335 8.502523 9.252875 5.688042 6.804483 38 H 11.009258 9.259761 10.901153 7.068930 8.938570 39 H 9.471103 7.452518 9.514581 5.040277 8.089225 40 H 7.146237 6.508674 7.576374 2.788225 5.628596 41 H 3.371775 5.127285 4.112851 3.184808 4.515877 42 H 3.388295 7.785689 4.639511 6.936893 6.027648 43 H 2.134419 7.874717 3.947428 6.557148 4.532982 44 H 2.797407 5.164551 2.698690 3.628763 2.582693 45 H 4.098316 4.601372 3.800510 2.523076 3.094022 46 H 4.289810 7.314888 6.172584 2.630128 3.062831 47 H 4.443117 8.542949 6.760330 3.901398 2.515377 48 H 3.113492 7.776577 5.645927 3.730026 2.484039 36 37 38 39 40 36 H 0.000000 37 H 2.305718 0.000000 38 H 4.709709 2.464662 0.000000 39 H 6.293394 4.959747 4.301510 0.000000 40 H 4.752454 4.297734 4.959514 2.479667 0.000000 41 H 8.259632 8.869302 10.176466 7.457772 5.543060 42 H 11.070246 12.230552 13.939323 11.678415 9.571244 43 H 9.653221 11.094031 13.090618 11.585093 9.263765 44 H 5.957553 7.007701 8.972124 8.261956 6.071018 45 H 4.828226 5.471365 7.275512 6.600854 4.537615 46 H 5.804925 6.862510 8.440017 6.354761 4.010083 47 H 5.388583 6.970165 8.868775 7.527664 5.132716 48 H 6.710707 8.106135 9.919349 8.072285 5.681571 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481397 5.962644 4.503871 0.000000 45 H 4.552245 7.168347 6.065370 1.778310 0.000000 46 H 3.524315 6.482457 6.128955 4.755613 4.375898 47 H 4.897002 6.912704 6.021862 4.917778 4.847731 48 H 3.518101 5.185985 4.624877 4.443369 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360624 0.0722593 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9120488981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= 0.000012 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3467 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2768 372. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 0.000000311 -0.000003207 -0.000001372 2 9 -0.000001074 -0.000001355 -0.000000321 3 9 0.000001224 0.000003296 0.000001092 4 8 0.000000492 0.000000959 0.000000385 5 7 -0.000002579 0.000000769 0.000000927 6 7 -0.000002112 0.000001708 0.000001868 7 7 -0.000003442 0.000002527 0.000002476 8 7 0.000000811 -0.000001070 -0.000000996 9 7 0.000001193 0.000001180 0.000000084 10 6 -0.000002606 0.000002269 0.000001310 11 6 -0.000002321 0.000001374 0.000001174 12 6 -0.000001421 -0.000000394 0.000000287 13 6 -0.000000179 -0.000000083 0.000000187 14 6 0.000000673 -0.000001149 -0.000000612 15 6 0.000002004 -0.000000912 -0.000001012 16 6 0.000000180 -0.000001626 -0.000000918 17 6 -0.000000087 -0.000002852 -0.000001221 18 6 0.000000292 -0.000001634 -0.000000826 19 6 0.000001306 0.000000623 0.000000177 20 6 0.000000576 -0.000001082 -0.000000510 21 6 0.000000100 -0.000001558 -0.000000666 22 6 0.000000108 -0.000000972 -0.000000510 23 6 0.000000839 0.000000136 -0.000000235 24 6 0.000001378 0.000000702 -0.000000432 25 6 0.000001430 -0.000000057 -0.000000408 26 6 0.000000105 0.000000524 0.000000133 27 6 0.000000642 0.000001665 0.000000580 28 6 0.000000733 0.000002117 0.000000590 29 6 0.000000159 0.000001437 0.000000592 30 6 -0.000000377 0.000000177 0.000000224 31 6 -0.000000436 -0.000000229 -0.000000105 32 1 -0.000003138 0.000003165 0.000002376 33 1 -0.000002779 0.000000969 0.000001274 34 1 0.000000538 0.000000646 0.000000013 35 1 0.000000203 -0.000001963 -0.000000872 36 1 0.000000000 -0.000003695 -0.000001568 37 1 -0.000000380 -0.000002520 -0.000001012 38 1 -0.000000083 -0.000001511 -0.000000614 39 1 0.000001939 0.000001555 0.000000126 40 1 0.000001599 0.000000551 -0.000000273 41 1 0.000001012 0.000002288 0.000000726 42 1 0.000000290 0.000001769 0.000000695 43 1 -0.000000793 -0.000000411 0.000000078 44 1 -0.000001994 -0.000000991 0.000000219 45 1 -0.000001672 -0.000000635 0.000000251 46 1 0.000002529 -0.000000171 -0.000000846 47 1 0.000002590 -0.000001707 -0.000001547 48 1 0.000002218 -0.000000619 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000620 RMS 0.000000132 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= 6.59D-11 DEPred=-1.97D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.14377053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26119 0.73881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00000 -0.00000 0.00000 -0.00000 3.27779 R2 3.24494 -0.00000 0.00000 0.00000 0.00000 3.24494 R3 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R4 2.53868 -0.00000 -0.00000 -0.00000 -0.00000 2.53868 R5 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65509 R6 1.84094 -0.00000 -0.00000 -0.00000 -0.00000 1.84094 R7 2.54748 0.00000 0.00000 0.00000 0.00000 2.54748 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.73894 0.00000 -0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R11 2.56914 -0.00000 -0.00000 0.00000 -0.00000 2.56914 R12 2.49490 -0.00000 -0.00000 -0.00000 -0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 0.00000 2.45945 R14 2.61011 0.00000 -0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 -0.00000 0.00000 0.00000 2.18800 R16 2.04218 -0.00000 -0.00000 0.00000 -0.00000 2.04218 R17 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R18 2.92938 0.00000 -0.00000 0.00000 -0.00000 2.92938 R19 2.06221 -0.00000 0.00000 -0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 0.00000 2.94803 R22 2.87994 0.00000 0.00000 0.00000 0.00000 2.87995 R23 2.89994 0.00000 -0.00000 0.00000 -0.00000 2.89994 R24 2.84709 -0.00000 -0.00000 0.00000 -0.00000 2.84709 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 -0.00000 0.00000 2.58323 R30 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R31 2.78601 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.974278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.944568 6.662030 2 9 0 -2.015801 10.801296 2.890781 3 9 0 2.345727 9.537558 -0.061201 4 8 0 1.107301 8.410619 4.436691 5 7 0 1.135665 11.166825 5.059074 6 7 0 2.180019 10.896460 5.867479 7 7 0 2.709492 12.546065 4.417484 8 7 0 -0.482224 7.355800 6.490059 9 7 0 3.711471 4.228899 12.043218 10 6 0 3.096614 11.747711 5.447579 11 6 0 1.470273 12.146267 4.199440 12 6 0 -0.086466 10.391515 5.136536 13 6 0 -0.045271 9.172130 4.180292 14 6 0 -1.329644 8.305977 4.364294 15 6 0 -1.301549 7.077276 3.445355 16 6 0 -1.462146 7.859049 5.796981 17 6 0 -2.194866 7.254569 8.033985 18 6 0 -0.875721 7.013202 7.768936 19 6 0 2.937665 4.701880 11.323425 20 6 0 0.107754 6.425903 8.697055 21 6 0 -0.142631 6.375321 10.074510 22 6 0 0.779773 5.807964 10.939362 23 6 0 1.975781 5.288832 10.429603 24 6 0 2.242295 5.341837 9.057283 25 6 0 1.310344 5.908273 8.200332 26 6 0 0.058543 9.665424 2.742076 27 6 0 1.172711 9.356778 1.962733 28 6 0 1.261822 9.847911 0.669264 29 6 0 0.281014 10.645960 0.102857 30 6 0 -0.835392 10.960063 0.871443 31 6 0 -0.924254 10.467957 2.162709 32 1 0 4.075264 11.798949 5.903077 33 1 0 0.787112 12.529964 3.453949 34 1 0 0.980997 7.981512 5.302111 35 1 0 -2.195648 8.925371 4.117020 36 1 0 -2.751494 7.049355 8.936264 37 1 0 -1.056511 6.797068 10.478912 38 1 0 0.584913 5.771895 12.005120 39 1 0 3.171406 4.938558 8.670663 40 1 0 1.505993 5.947023 7.135035 41 1 0 1.964449 8.741290 2.369782 42 1 0 0.393636 11.009107 -0.911516 43 1 0 -1.635849 11.580364 0.485829 44 1 0 -0.933733 11.037852 4.901437 45 1 0 -0.172719 10.050779 6.169873 46 1 0 -0.412664 6.478409 3.654111 47 1 0 -2.188559 6.461744 3.609462 48 1 0 -1.281117 7.383880 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825003 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454593 3.842765 5.507811 2.825746 0.000000 6 N 5.983061 5.145356 6.084679 3.062235 1.348069 7 N 7.641366 5.263405 5.407592 4.435008 2.188806 8 N 2.555611 5.213262 7.461661 2.802776 4.380547 9 N 9.344183 12.639824 13.287742 9.062435 10.175847 10 C 7.256677 5.793937 5.982914 4.014404 2.081751 11 C 6.585875 3.959072 5.071966 3.760732 1.345452 12 C 4.073072 2.988925 5.801833 2.416363 1.449382 13 C 4.022421 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978031 5.883039 2.440264 3.839911 15 C 3.722911 3.832236 5.625972 2.926279 5.026780 16 C 1.734530 4.172451 7.185790 2.959168 4.270189 17 C 1.717148 6.250110 9.558298 5.018095 5.937026 18 C 2.539683 6.280592 8.835222 4.121772 5.351786 19 C 8.189206 11.526023 12.383210 8.033187 9.180677 20 C 3.984725 7.574058 9.560228 4.805090 6.063649 21 C 4.697106 8.643147 10.905243 6.122889 7.053166 22 C 6.072068 9.875639 11.720685 7.011833 7.963782 23 C 6.755771 10.156467 11.324554 6.812841 8.006197 24 C 6.293486 9.271614 10.038004 5.661758 7.151279 25 C 4.977500 7.949607 9.082767 4.524152 6.127837 26 C 5.240032 2.369646 3.620210 2.355026 2.963592 27 C 6.417396 3.621397 2.346265 2.649522 3.586777 28 C 7.575370 4.072701 1.343409 4.035244 4.585399 29 C 7.800306 3.615524 2.349150 4.945868 5.056265 30 C 6.866688 2.344419 3.607334 4.794238 4.632933 31 C 5.546929 1.353764 4.062536 3.678430 3.622238 32 H 8.060480 6.868064 6.608918 4.737074 3.123005 33 H 6.736617 3.340924 4.872376 4.247035 2.134494 34 H 4.172162 4.769328 5.748816 0.974185 3.198313 35 H 2.833388 2.248356 6.201322 3.358069 4.124224 36 H 2.453231 7.153053 10.636127 6.081899 6.862665 37 H 4.418208 8.633297 11.409623 6.617708 7.298976 38 H 6.771836 10.729854 12.762319 8.032239 8.812273 39 H 7.120625 9.730665 9.903434 5.851688 7.481920 40 H 4.918032 7.347155 8.085970 3.675502 5.629662 41 H 6.583256 4.511924 2.586328 2.261893 3.715158 42 H 8.832776 4.506222 2.588272 5.988721 6.018591 43 H 7.288770 2.556385 4.508353 5.760336 5.363476 44 H 4.097142 2.295554 6.134616 3.359190 2.079397 45 H 3.530548 3.835710 6.740345 2.707858 2.047267 46 H 4.207387 4.673336 5.547131 2.579953 5.133468 47 H 3.480935 4.402052 6.595010 3.917284 5.940507 48 H 4.618725 3.530177 4.882203 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473412 6.435951 0.000000 9 N 9.216369 11.328328 7.629034 0.000000 10 C 1.319505 1.359532 5.760532 10.020631 0.000000 11 C 2.201843 1.320244 5.657540 11.368049 2.088464 12 C 2.434378 3.602291 3.347269 10.005219 3.473905 13 C 3.282046 4.362157 2.970692 10.018695 4.255711 14 C 4.613881 5.856261 2.477869 10.049939 5.710586 15 C 5.707378 6.851360 3.165295 10.352143 6.720543 16 C 4.743016 6.424460 1.301486 8.885932 6.002172 17 C 6.090708 8.070423 2.308050 7.753286 7.407940 18 C 5.294598 7.395847 1.381209 6.860332 6.601797 19 C 8.289403 10.453484 6.488480 1.157837 9.175760 20 C 5.682135 7.908232 2.466498 5.386131 6.914768 21 C 6.598069 8.843903 3.731615 4.830843 7.795112 22 C 7.319663 9.573959 4.876959 3.508105 8.414750 23 C 7.231886 9.452583 5.082731 2.596118 8.233708 24 C 6.405666 8.581777 4.250846 3.508976 7.402367 25 C 5.574993 7.767099 2.869437 4.832544 6.698317 26 C 3.972940 4.258241 4.435557 11.375892 4.570070 27 C 4.316518 4.308021 5.219138 11.591230 4.643502 28 C 5.381819 4.839931 6.567646 12.920561 5.459669 29 C 6.074523 5.303198 7.225236 13.982808 6.140644 30 C 5.835848 5.258899 6.684631 13.812715 6.084577 31 C 4.852364 4.754645 5.348539 12.571406 5.347478 32 H 2.099454 2.151859 6.391934 9.753940 1.080675 33 H 3.230116 2.150396 6.131978 12.297768 3.149647 34 H 3.202220 4.960383 1.985889 8.184138 4.322181 35 H 5.108400 6.104105 3.321247 10.944200 6.143617 36 H 6.966884 8.969702 3.350733 7.705715 8.273201 37 H 6.967457 9.163768 4.068530 5.637038 8.189727 38 H 8.153291 10.391122 5.836388 3.486782 9.220649 39 H 6.658624 8.727946 4.893578 3.488468 7.533819 40 H 5.153439 7.237461 2.520646 5.648570 6.247044 41 H 4.114014 4.384573 4.988234 10.816151 4.448955 42 H 7.011321 6.010297 8.300428 14.993478 6.949080 43 H 6.632550 5.939063 7.431593 14.704119 6.858802 44 H 3.263231 3.972657 4.035478 10.906182 4.128665 45 H 2.518331 4.195767 2.731524 9.136597 3.753642 46 H 5.580338 6.866370 2.969386 9.614879 6.580053 47 H 6.621919 7.852564 3.465365 10.532055 7.697608 48 H 6.029987 6.830431 4.170226 11.310444 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956699 2.519008 1.506616 2.483365 17 C 7.215656 4.762456 4.811315 3.914166 4.678137 18 C 6.677825 4.354934 4.269542 3.670000 4.344972 19 C 10.407849 8.932800 8.938983 8.923506 9.256210 20 C 7.403213 5.333019 5.288320 4.936963 5.476383 21 C 8.391766 6.365262 6.524832 6.143533 6.766205 22 C 9.277792 7.445273 7.594955 7.343107 7.880557 23 C 9.278733 7.635889 7.630108 7.537703 7.919542 24 C 8.396126 6.804016 6.609777 6.600683 6.860344 25 C 7.412509 5.606905 5.352680 5.237719 5.549626 26 C 3.204914 2.506327 1.524002 2.531156 3.007152 27 C 3.587847 3.567804 2.536758 3.624011 3.676448 28 C 4.217586 4.697861 3.806900 4.769329 4.685507 29 C 4.521863 5.053484 4.347885 5.121482 5.139291 30 C 4.218855 4.367511 3.843107 4.414574 4.681705 31 C 3.563531 3.090530 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181406 6.616776 7.566024 33 H 1.081521 2.857832 3.534895 4.811596 5.839040 34 H 4.335949 2.641023 1.931133 2.514724 3.078182 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138755 5.719296 5.869335 4.950118 5.679190 37 H 8.627302 6.511684 6.807066 6.303964 7.043400 38 H 10.116577 8.304763 8.554921 8.274619 8.861846 39 H 8.650824 7.269011 6.959424 7.081226 7.203144 40 H 6.859273 5.126737 4.640932 4.613296 4.772159 41 H 3.896887 3.818955 2.739077 3.875386 3.820019 42 H 5.345480 6.098430 5.430804 6.173393 6.108624 43 H 4.874335 5.044108 4.688132 5.085063 5.398922 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997287 4.197188 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400321 26 C 3.861079 6.236535 5.759900 10.323065 6.779284 27 C 4.887445 7.253961 6.587899 10.602156 7.421270 28 C 6.137512 8.538924 7.937884 11.949947 8.802695 29 C 6.574840 8.974090 8.561759 12.972703 9.575966 30 C 5.854061 8.178072 7.946996 12.753225 9.093312 31 C 4.505958 6.812649 6.585398 11.492641 7.752478 32 H 6.796836 8.031605 7.134217 9.002372 7.239963 33 H 5.689148 7.595967 7.198527 11.306301 8.075348 34 H 2.495765 4.251786 3.235777 7.130271 3.835116 35 H 2.120691 4.258426 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735476 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775723 4.026679 2.685354 4.598117 2.150420 41 H 4.926012 7.182857 6.340640 9.870751 6.988756 42 H 7.640073 10.040861 9.639957 13.998107 10.649513 43 H 6.487425 8.717778 8.630203 13.626594 9.850525 44 H 3.344548 5.071147 4.942036 9.817036 6.063124 45 H 2.570087 3.922088 3.504010 8.052597 4.427757 46 H 2.756713 4.791864 4.175189 8.555650 5.069997 47 H 2.695436 4.494999 4.396461 9.427647 5.581930 48 H 3.437629 5.711863 5.399782 10.230803 6.521907 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039269 9.088216 9.051433 7.958896 6.743571 27 C 8.741861 9.660659 9.427672 8.221703 7.128728 28 C 10.123736 11.046649 10.796257 9.572090 8.499417 29 C 10.855952 11.877912 11.756391 10.590660 9.437918 30 C 10.305155 11.424354 11.464030 10.394450 9.156275 31 C 8.941879 10.082106 10.177184 9.156380 7.889045 32 H 8.037863 8.492133 8.202371 7.416407 6.900886 33 H 9.087127 10.060653 10.124558 9.229522 8.163866 34 H 5.159282 6.045114 5.876334 4.760260 3.578614 35 H 6.797743 8.069430 8.394876 7.546075 6.169950 36 H 2.925079 4.245386 5.260858 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330692 9.134854 8.768142 7.507074 6.515301 42 H 11.935340 12.947753 12.800224 11.615182 10.482587 43 H 11.012038 12.183274 12.308773 11.288447 10.018294 44 H 7.008974 8.169722 8.489825 7.733227 6.498551 45 H 5.362470 6.454203 6.740734 6.028562 4.845884 46 H 6.426902 7.412576 7.281968 6.126571 4.895093 47 H 6.781603 7.935103 8.076619 7.110936 5.798684 48 H 7.826554 8.927479 8.917211 7.806505 6.524554 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469489 6.254182 7.026255 7.080650 33 H 3.040258 3.527253 3.895282 3.877554 3.430226 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969125 5.020736 4.064977 36 H 7.287530 8.327889 9.606348 10.008035 9.165502 37 H 8.326431 9.167707 10.531453 11.147442 10.472960 38 H 10.061839 10.679252 12.065394 12.865174 12.364995 39 H 8.196421 8.277184 9.579700 10.692806 10.636766 40 H 5.934619 6.204048 7.555312 8.545882 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348269 3.695834 4.802787 5.519155 5.292179 47 H 4.008166 4.731921 5.658270 5.991889 5.437157 48 H 2.668163 3.178417 3.940005 4.283138 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950603 4.913421 0.000000 35 H 2.795594 7.125432 4.725422 3.519429 0.000000 36 H 7.804274 8.852316 8.521420 5.292210 5.201299 37 H 9.091323 8.502482 9.252846 5.688024 6.804482 38 H 11.009252 9.259744 10.901142 7.068919 8.938570 39 H 9.471122 7.452614 9.514641 5.040298 8.089227 40 H 7.146256 6.508757 7.576430 2.788257 5.628598 41 H 3.371775 5.127279 4.112857 3.184806 4.515875 42 H 3.388295 7.785686 4.639517 6.936893 6.027647 43 H 2.134419 7.874716 3.947431 6.557148 4.532981 44 H 2.797409 5.164552 2.698690 3.628766 2.582695 45 H 4.098317 4.601373 3.800510 2.523080 3.094025 46 H 4.289814 7.314881 6.172588 2.630117 3.062831 47 H 4.443119 8.542945 6.760333 3.901390 2.515377 48 H 3.113496 7.776571 5.645931 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869284 10.176451 7.457789 5.543081 42 H 11.070242 12.230538 13.939314 11.678430 9.571260 43 H 9.653215 11.094019 13.090613 11.585111 9.263781 44 H 5.957533 7.007678 8.972118 8.261998 6.071059 45 H 4.828203 5.471338 7.275504 6.600903 4.537667 46 H 5.804933 6.862506 8.440004 6.354722 4.010043 47 H 5.388600 6.970174 8.868772 7.527621 5.132672 48 H 6.710716 8.106134 9.919341 8.072256 5.681543 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524315 6.482461 6.128959 4.755612 4.375895 47 H 4.897000 6.912705 6.021864 4.917779 4.847730 48 H 3.518097 5.185986 4.624881 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9119210782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86194.chk" B after Tr= -0.000010 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2791 391. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2068 1015. Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1794.88088377 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 -0.000000036 -0.000003226 -0.000001422 2 9 -0.000001000 -0.000001389 -0.000000307 3 9 0.000001256 0.000003274 0.000001049 4 8 0.000000510 0.000000970 0.000000264 5 7 -0.000002072 0.000000765 0.000001142 6 7 -0.000002368 0.000001573 0.000001198 7 7 -0.000003011 0.000002445 0.000002013 8 7 0.000000605 -0.000001003 -0.000000544 9 7 0.000001218 0.000001222 0.000000130 10 6 -0.000002876 0.000002405 0.000002005 11 6 -0.000002841 0.000001226 0.000001470 12 6 -0.000001440 -0.000000217 0.000000350 13 6 -0.000000093 0.000000017 0.000000004 14 6 0.000000610 -0.000001160 -0.000000753 15 6 0.000002054 -0.000000891 -0.000001017 16 6 0.000000553 -0.000001742 -0.000000825 17 6 0.000000117 -0.000002954 -0.000001295 18 6 0.000000503 -0.000001661 -0.000001034 19 6 0.000001186 0.000000659 0.000000048 20 6 0.000000590 -0.000001085 -0.000000619 21 6 0.000000094 -0.000001652 -0.000000814 22 6 0.000000220 -0.000001073 -0.000000545 23 6 0.000000923 0.000000112 -0.000000274 24 6 0.000001432 0.000000716 -0.000000163 25 6 0.000001203 0.000000139 -0.000000339 26 6 0.000000034 0.000000499 0.000000190 27 6 0.000000628 0.000001683 0.000000545 28 6 0.000000685 0.000002108 0.000000737 29 6 0.000000204 0.000001410 0.000000543 30 6 -0.000000374 0.000000204 0.000000217 31 6 -0.000000464 -0.000000212 0.000000055 32 1 -0.000003059 0.000003200 0.000002329 33 1 -0.000002786 0.000000975 0.000001214 34 1 0.000000529 0.000000602 0.000000118 35 1 0.000000159 -0.000001866 -0.000000879 36 1 -0.000000047 -0.000003668 -0.000001601 37 1 -0.000000415 -0.000002601 -0.000001006 38 1 -0.000000106 -0.000001564 -0.000000624 39 1 0.000001937 0.000001641 0.000000138 40 1 0.000001633 0.000000587 -0.000000227 41 1 0.000001009 0.000002275 0.000000691 42 1 0.000000276 0.000001779 0.000000693 43 1 -0.000000770 -0.000000393 0.000000063 44 1 -0.000002030 -0.000000977 0.000000180 45 1 -0.000001633 -0.000000647 0.000000219 46 1 0.000002518 -0.000000177 -0.000000838 47 1 0.000002538 -0.000001730 -0.000001536 48 1 0.000002197 -0.000000597 -0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000023 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= -7.91D-11 DEPred=-6.97D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00301 0.00373 0.00479 0.00685 Eigenvalues --- 0.00838 0.01009 0.01331 0.01489 0.01652 Eigenvalues --- 0.01761 0.01832 0.01932 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02195 0.02202 0.02204 Eigenvalues --- 0.02211 0.02216 0.02231 0.02234 0.02243 Eigenvalues --- 0.02269 0.02273 0.02290 0.02332 0.02445 Eigenvalues --- 0.02491 0.02875 0.03180 0.03852 0.04567 Eigenvalues --- 0.04933 0.05163 0.05356 0.05546 0.05576 Eigenvalues --- 0.05665 0.05916 0.06548 0.06626 0.07092 Eigenvalues --- 0.08026 0.08395 0.08839 0.09584 0.12727 Eigenvalues --- 0.15010 0.15551 0.15947 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16033 0.16078 0.16306 0.17261 0.17619 Eigenvalues --- 0.18999 0.20060 0.22022 0.22079 0.22130 Eigenvalues --- 0.22925 0.22962 0.23423 0.23758 0.24135 Eigenvalues --- 0.24629 0.24725 0.24927 0.24960 0.25007 Eigenvalues --- 0.25167 0.25802 0.25922 0.26744 0.27522 Eigenvalues --- 0.28949 0.29403 0.29941 0.30789 0.31413 Eigenvalues --- 0.33242 0.34306 0.34453 0.34593 0.34633 Eigenvalues --- 0.34730 0.34935 0.34975 0.35437 0.35472 Eigenvalues --- 0.35495 0.35527 0.35549 0.35591 0.35680 Eigenvalues --- 0.35735 0.35843 0.36101 0.36380 0.37575 Eigenvalues --- 0.38690 0.39905 0.40240 0.42472 0.42584 Eigenvalues --- 0.43230 0.43852 0.45841 0.46038 0.46630 Eigenvalues --- 0.46953 0.47223 0.47387 0.47526 0.47691 Eigenvalues --- 0.48045 0.49518 0.50315 0.51684 0.52699 Eigenvalues --- 0.53524 0.53827 0.54239 0.56556 0.60136 Eigenvalues --- 0.65070 0.68268 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.96484868D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25495689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 0.00000 0.00000 0.00000 3.27779 R2 3.24494 -0.00000 0.00000 -0.00000 -0.00000 3.24494 R3 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R4 2.53868 0.00000 0.00000 0.00000 0.00000 2.53868 R5 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R6 1.84094 0.00000 0.00000 0.00000 0.00000 1.84094 R7 2.54748 -0.00000 0.00000 -0.00000 -0.00000 2.54748 R8 2.54254 -0.00000 0.00000 -0.00000 -0.00000 2.54254 R9 2.73894 -0.00000 0.00000 -0.00000 -0.00000 2.73894 R10 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49350 R11 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R12 2.49490 0.00000 0.00000 0.00000 0.00000 2.49490 R13 2.45945 -0.00000 0.00000 -0.00000 -0.00000 2.45945 R14 2.61011 -0.00000 0.00000 -0.00000 -0.00000 2.61011 R15 2.18800 -0.00000 0.00000 -0.00000 -0.00000 2.18800 R16 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.92938 0.00000 0.00000 0.00000 0.00000 2.92938 R19 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R20 2.06260 0.00000 0.00000 -0.00000 -0.00000 2.06260 R21 2.94803 -0.00000 0.00000 -0.00000 -0.00000 2.94803 R22 2.87995 0.00000 0.00000 -0.00000 -0.00000 2.87995 R23 2.89994 -0.00000 0.00000 0.00000 0.00000 2.89994 R24 2.84709 0.00000 0.00000 0.00000 0.00000 2.84709 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58323 0.00000 0.00000 0.00000 0.00000 2.58323 R30 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R31 2.78601 -0.00000 0.00000 -0.00000 -0.00000 2.78601 R32 2.71796 0.00000 0.00000 0.00000 0.00000 2.71796 R33 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R34 2.64622 -0.00000 0.00000 -0.00000 -0.00000 2.64622 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R37 2.64547 0.00000 0.00000 0.00000 0.00000 2.64547 R38 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R39 2.64366 0.00000 0.00000 -0.00000 -0.00000 2.64366 R40 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63480 0.00000 0.00000 0.00000 0.00000 2.63480 R44 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R45 2.61999 -0.00000 0.00000 -0.00000 -0.00000 2.61999 R46 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.62920 0.00000 0.00000 0.00000 0.00000 2.62920 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61673 -0.00000 0.00000 0.00000 0.00000 2.61673 R51 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 1.56228 -0.00000 0.00000 -0.00000 -0.00000 1.56228 A2 1.86972 -0.00000 0.00000 -0.00000 -0.00000 1.86972 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.11052 -0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25655 -0.00000 0.00000 -0.00000 -0.00000 2.25655 A6 1.79049 0.00000 0.00000 0.00000 0.00000 1.79049 A7 1.78706 -0.00000 0.00000 -0.00000 -0.00000 1.78706 A8 1.95463 -0.00000 0.00000 0.00000 0.00000 1.95464 A9 2.00661 -0.00000 0.00000 -0.00000 -0.00000 2.00661 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15242 -0.00000 0.00000 -0.00000 -0.00000 2.15242 A12 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A13 2.14311 0.00000 0.00000 0.00000 0.00000 2.14311 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94486 A16 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A17 1.85899 0.00000 0.00000 -0.00000 -0.00000 1.85899 A18 1.93225 -0.00000 0.00000 -0.00000 -0.00000 1.93225 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A20 1.90445 -0.00000 0.00000 0.00000 0.00000 1.90445 A21 1.91301 -0.00000 0.00000 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2.09171 A59 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A60 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A61 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A62 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A63 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A64 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A66 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 A67 2.12965 -0.00000 0.00000 -0.00000 -0.00000 2.12965 A68 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 A69 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A70 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A71 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.14115 -0.00000 0.00000 0.00000 0.00000 2.14115 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A77 2.12353 0.00000 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0.00000 0.00001 0.00001 -1.79280 D66 1.32668 0.00000 0.00000 0.00001 0.00001 1.32668 D67 0.28839 0.00000 0.00000 0.00001 0.00001 0.28840 D68 -2.87531 0.00000 0.00000 0.00001 0.00001 -2.87531 D69 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D70 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D71 3.10455 0.00000 0.00000 0.00000 0.00000 3.10455 D72 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86009 0.00000 0.00000 0.00000 0.00000 2.86009 D74 -0.28284 0.00000 0.00000 0.00000 0.00000 -0.28283 D75 -0.29638 0.00000 0.00000 0.00000 0.00000 -0.29637 D76 2.84388 0.00000 0.00000 0.00000 0.00000 2.84389 D77 3.12865 -0.00000 0.00000 0.00000 0.00000 3.12865 D78 -0.03163 0.00000 0.00000 0.00000 0.00000 -0.03163 D79 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13208 -0.00000 0.00000 -0.00000 -0.00000 -3.13208 D82 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D83 0.00820 -0.00000 0.00000 -0.00000 -0.00000 0.00820 D84 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D85 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D88 0.01611 -0.00000 0.00000 -0.00000 -0.00000 0.01611 D89 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D90 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D92 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D93 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D95 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D101 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11038 D102 0.02562 0.00000 0.00000 0.00000 0.00000 0.02562 D103 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D104 3.13633 0.00000 0.00000 -0.00000 -0.00000 3.13633 D105 -0.02021 -0.00000 0.00000 -0.00000 -0.00000 -0.02021 D106 3.10869 -0.00000 0.00000 -0.00000 -0.00000 3.10869 D107 -3.13046 -0.00000 0.00000 -0.00000 -0.00000 -3.13046 D108 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D109 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D110 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D111 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D112 -3.13487 -0.00000 0.00000 0.00000 0.00000 -3.13487 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D115 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D120 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.066709D-12 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) 1.7345 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7171 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3538 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3434 -DE/DX = 0.0 ! ! R5 R(4,13) 1.405 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9742 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3481 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3455 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4494 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3195 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3015 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1578 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5502 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.56 -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) 1.5066 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0919 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0921 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.367 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4743 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4383 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4009 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4003 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3999 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.399 -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) 1.3847 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0836 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.512 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.1273 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6624 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9242 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2907 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5875 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.391 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9923 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9705 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7038 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3245 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3868 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.791 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8203 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4326 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0462 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5124 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7096 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.91 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1171 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6073 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6664 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.964 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.0053 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2287 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3104 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0293 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4426 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1184 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4832 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4359 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2728 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8491 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2696 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5016 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8649 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7946 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5184 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.893 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3934 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.7028 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3521 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.886 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7473 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2458 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4495 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2998 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9399 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7906 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2695 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6242 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2062 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1611 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5509 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4978 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9491 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7621 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.846 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.3915 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.5741 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9336 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4921 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5868 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3719 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0399 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6823 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.02 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2731 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6315 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0156 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.352 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5092 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8118 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6789 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1792 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1515 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6693 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1043 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6945 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2012 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.104 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7591 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.133 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9793 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0384 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0219 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8254 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4143 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3113 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.2788 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.222 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.4151 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3718 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7027 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4512 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9851 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.3838 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.0824 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.2718 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.2196 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5926 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.2624 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.2462 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.8731 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1854 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4293 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0729 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6807 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3101 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8206 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3773 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2074 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7167 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9636 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0618 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.9594 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.8284 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.6088 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.4936 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.7186 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7732 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.1244 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.3366 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.7248 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.9197 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.7837 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -178.9907 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.3461 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.9505 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.4471 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.9083 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.6117 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.2783 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.4228 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.2743 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8702 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.699 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1565 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.0191 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.004 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.025 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1848 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.8001 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7711 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2915 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7235 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2474 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.726 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5409 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7198 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.0133 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5239 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.743 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.72 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9063 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8777 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3086 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.8711 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.2052 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.9809 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9428 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2586 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8125 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6656 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2633 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4552 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1074 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4698 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9675 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3988 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8633 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5413 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9233 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8519 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.068 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3844 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3995 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9556 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1476 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2606 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9314 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0119 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5716 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.795 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2353 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2117 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4682 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0184 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6982 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1577 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1149 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3624 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0898 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9398 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0638 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2611 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6149 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9513 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0036 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0756 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8793 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0051 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9378 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9491 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0164 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3604 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0786 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5741 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.944568 6.662030 2 9 0 -2.015801 10.801296 2.890781 3 9 0 2.345727 9.537558 -0.061201 4 8 0 1.107301 8.410619 4.436691 5 7 0 1.135665 11.166825 5.059074 6 7 0 2.180019 10.896460 5.867479 7 7 0 2.709492 12.546065 4.417484 8 7 0 -0.482224 7.355800 6.490059 9 7 0 3.711471 4.228899 12.043218 10 6 0 3.096614 11.747711 5.447579 11 6 0 1.470273 12.146267 4.199440 12 6 0 -0.086466 10.391515 5.136536 13 6 0 -0.045271 9.172130 4.180292 14 6 0 -1.329644 8.305977 4.364294 15 6 0 -1.301549 7.077276 3.445355 16 6 0 -1.462146 7.859049 5.796981 17 6 0 -2.194866 7.254569 8.033985 18 6 0 -0.875721 7.013202 7.768936 19 6 0 2.937665 4.701880 11.323425 20 6 0 0.107754 6.425903 8.697055 21 6 0 -0.142631 6.375321 10.074510 22 6 0 0.779773 5.807964 10.939362 23 6 0 1.975781 5.288832 10.429603 24 6 0 2.242295 5.341837 9.057283 25 6 0 1.310344 5.908273 8.200332 26 6 0 0.058543 9.665424 2.742076 27 6 0 1.172711 9.356778 1.962733 28 6 0 1.261822 9.847911 0.669264 29 6 0 0.281014 10.645960 0.102857 30 6 0 -0.835392 10.960063 0.871443 31 6 0 -0.924254 10.467957 2.162709 32 1 0 4.075264 11.798949 5.903077 33 1 0 0.787112 12.529964 3.453949 34 1 0 0.980997 7.981512 5.302111 35 1 0 -2.195648 8.925371 4.117020 36 1 0 -2.751494 7.049355 8.936264 37 1 0 -1.056511 6.797068 10.478912 38 1 0 0.584913 5.771895 12.005120 39 1 0 3.171406 4.938558 8.670663 40 1 0 1.505993 5.947023 7.135035 41 1 0 1.964449 8.741290 2.369782 42 1 0 0.393636 11.009107 -0.911516 43 1 0 -1.635849 11.580364 0.485829 44 1 0 -0.933733 11.037852 4.901437 45 1 0 -0.172719 10.050779 6.169873 46 1 0 -0.412664 6.478409 3.654111 47 1 0 -2.188559 6.461744 3.609462 48 1 0 -1.281117 7.383880 2.397167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825003 0.000000 3 F 8.713409 5.416102 0.000000 4 O 4.662381 4.225984 4.799451 0.000000 5 N 5.454593 3.842765 5.507811 2.825746 0.000000 6 N 5.983061 5.145356 6.084679 3.062235 1.348069 7 N 7.641366 5.263405 5.407592 4.435008 2.188806 8 N 2.555611 5.213262 7.461661 2.802776 4.380547 9 N 9.344183 12.639824 13.287742 9.062435 10.175847 10 C 7.256677 5.793937 5.982914 4.014404 2.081751 11 C 6.585875 3.959072 5.071966 3.760732 1.345452 12 C 4.073072 2.988925 5.801833 2.416363 1.449382 13 C 4.022421 2.863565 4.882691 1.405014 2.479047 14 C 2.842271 2.978031 5.883039 2.440264 3.839911 15 C 3.722911 3.832236 5.625972 2.926279 5.026780 16 C 1.734530 4.172451 7.185790 2.959168 4.270189 17 C 1.717148 6.250110 9.558298 5.018095 5.937026 18 C 2.539683 6.280592 8.835222 4.121772 5.351786 19 C 8.189206 11.526023 12.383210 8.033187 9.180677 20 C 3.984725 7.574058 9.560228 4.805090 6.063649 21 C 4.697106 8.643147 10.905243 6.122889 7.053166 22 C 6.072068 9.875639 11.720685 7.011833 7.963782 23 C 6.755771 10.156467 11.324554 6.812841 8.006197 24 C 6.293486 9.271614 10.038004 5.661758 7.151279 25 C 4.977500 7.949607 9.082767 4.524152 6.127837 26 C 5.240032 2.369646 3.620210 2.355026 2.963592 27 C 6.417396 3.621397 2.346265 2.649522 3.586777 28 C 7.575370 4.072701 1.343409 4.035244 4.585399 29 C 7.800306 3.615524 2.349150 4.945868 5.056265 30 C 6.866688 2.344419 3.607334 4.794238 4.632933 31 C 5.546929 1.353764 4.062536 3.678430 3.622238 32 H 8.060480 6.868064 6.608918 4.737074 3.123005 33 H 6.736617 3.340924 4.872376 4.247035 2.134494 34 H 4.172162 4.769328 5.748816 0.974185 3.198313 35 H 2.833388 2.248356 6.201322 3.358069 4.124224 36 H 2.453231 7.153053 10.636127 6.081899 6.862665 37 H 4.418208 8.633297 11.409623 6.617708 7.298976 38 H 6.771836 10.729854 12.762319 8.032239 8.812273 39 H 7.120625 9.730665 9.903434 5.851688 7.481920 40 H 4.918032 7.347155 8.085970 3.675502 5.629662 41 H 6.583256 4.511924 2.586328 2.261893 3.715158 42 H 8.832776 4.506222 2.588272 5.988721 6.018591 43 H 7.288770 2.556385 4.508353 5.760336 5.363476 44 H 4.097142 2.295554 6.134616 3.359190 2.079397 45 H 3.530548 3.835710 6.740345 2.707858 2.047267 46 H 4.207387 4.673336 5.547131 2.579953 5.133468 47 H 3.480935 4.402052 6.595010 3.917284 5.940507 48 H 4.618725 3.530177 4.882203 3.304299 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.473412 6.435951 0.000000 9 N 9.216369 11.328328 7.629034 0.000000 10 C 1.319505 1.359532 5.760532 10.020631 0.000000 11 C 2.201843 1.320244 5.657540 11.368049 2.088464 12 C 2.434378 3.602291 3.347269 10.005219 3.473905 13 C 3.282046 4.362157 2.970692 10.018695 4.255711 14 C 4.613881 5.856261 2.477869 10.049939 5.710586 15 C 5.707378 6.851360 3.165295 10.352143 6.720543 16 C 4.743016 6.424460 1.301486 8.885932 6.002172 17 C 6.090708 8.070423 2.308050 7.753286 7.407940 18 C 5.294598 7.395847 1.381209 6.860332 6.601797 19 C 8.289403 10.453484 6.488480 1.157837 9.175760 20 C 5.682135 7.908232 2.466498 5.386131 6.914768 21 C 6.598069 8.843903 3.731615 4.830843 7.795112 22 C 7.319663 9.573959 4.876959 3.508105 8.414750 23 C 7.231886 9.452583 5.082731 2.596118 8.233708 24 C 6.405666 8.581777 4.250846 3.508976 7.402367 25 C 5.574993 7.767099 2.869437 4.832544 6.698317 26 C 3.972940 4.258241 4.435557 11.375892 4.570070 27 C 4.316518 4.308021 5.219138 11.591230 4.643502 28 C 5.381819 4.839931 6.567646 12.920561 5.459669 29 C 6.074523 5.303198 7.225236 13.982808 6.140644 30 C 5.835848 5.258899 6.684631 13.812715 6.084577 31 C 4.852364 4.754645 5.348539 12.571406 5.347478 32 H 2.099454 2.151859 6.391934 9.753940 1.080675 33 H 3.230116 2.150396 6.131978 12.297768 3.149647 34 H 3.202220 4.960383 1.985889 8.184138 4.322181 35 H 5.108400 6.104105 3.321247 10.944200 6.143617 36 H 6.966884 8.969702 3.350733 7.705715 8.273201 37 H 6.967457 9.163768 4.068530 5.637038 8.189727 38 H 8.153291 10.391122 5.836388 3.486782 9.220649 39 H 6.658624 8.727946 4.893578 3.488468 7.533819 40 H 5.153439 7.237461 2.520646 5.648570 6.247044 41 H 4.114014 4.384573 4.988234 10.816151 4.448955 42 H 7.011321 6.010297 8.300428 14.993478 6.949080 43 H 6.632550 5.939063 7.431593 14.704119 6.858802 44 H 3.263231 3.972657 4.035478 10.906182 4.128665 45 H 2.518331 4.195767 2.731524 9.136597 3.753642 46 H 5.580338 6.866370 2.969386 9.614879 6.580053 47 H 6.621919 7.852564 3.465365 10.532055 7.697608 48 H 6.029987 6.830431 4.170226 11.310444 6.892936 11 12 13 14 15 11 C 0.000000 12 C 2.526013 0.000000 13 C 3.338073 1.550160 0.000000 14 C 4.755475 2.547806 1.560029 0.000000 15 C 5.826347 3.914167 2.550840 1.534583 0.000000 16 C 5.434285 2.956699 2.519008 1.506616 2.483365 17 C 7.215656 4.762456 4.811315 3.914166 4.678137 18 C 6.677825 4.354934 4.269542 3.670000 4.344972 19 C 10.407849 8.932800 8.938983 8.923506 9.256210 20 C 7.403213 5.333019 5.288320 4.936963 5.476383 21 C 8.391766 6.365262 6.524832 6.143533 6.766205 22 C 9.277792 7.445273 7.594955 7.343107 7.880557 23 C 9.278733 7.635889 7.630108 7.537703 7.919542 24 C 8.396126 6.804016 6.609777 6.600683 6.860344 25 C 7.412509 5.606905 5.352680 5.237719 5.549626 26 C 3.204914 2.506327 1.524002 2.531156 3.007152 27 C 3.587847 3.567804 2.536758 3.624011 3.676448 28 C 4.217586 4.697861 3.806900 4.769329 4.685507 29 C 4.521863 5.053484 4.347885 5.121482 5.139291 30 C 4.218855 4.367511 3.843107 4.414574 4.681705 31 C 3.563531 3.090530 2.553902 3.112150 3.644757 32 H 3.131930 4.459647 5.181406 6.616776 7.566024 33 H 1.081521 2.857832 3.534895 4.811596 5.839040 34 H 4.335949 2.641023 1.931133 2.514724 3.078182 35 H 4.880568 2.763628 2.165413 1.093049 2.160093 36 H 8.138755 5.719296 5.869335 4.950118 5.679190 37 H 8.627302 6.511684 6.807066 6.303964 7.043400 38 H 10.116577 8.304763 8.554921 8.274619 8.861846 39 H 8.650824 7.269011 6.959424 7.081226 7.203144 40 H 6.859273 5.126737 4.640932 4.613296 4.772159 41 H 3.896887 3.818955 2.739077 3.875386 3.820019 42 H 5.345480 6.098430 5.430804 6.173393 6.108624 43 H 4.874335 5.044108 4.688132 5.085063 5.398922 44 H 2.738728 1.091277 2.188682 2.812189 4.235755 45 H 3.312567 1.091479 2.178692 2.764584 4.187956 46 H 5.997287 4.197188 2.769112 2.164535 1.091942 47 H 6.785936 4.711035 3.502246 2.169954 1.092060 48 H 5.787803 4.239953 2.811528 2.173064 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430321 0.000000 18 C 2.224401 1.366987 0.000000 19 C 7.737419 6.609049 5.702501 0.000000 20 C 3.595681 2.535431 1.474295 4.228295 0.000000 21 C 4.715912 3.024647 2.501996 3.721347 1.400941 22 C 5.973043 4.402540 3.774236 2.455082 2.421033 23 C 6.315580 5.195903 4.264231 1.438281 2.790014 24 C 5.539749 4.939036 3.765013 2.455297 2.420997 25 C 4.155518 3.758548 2.487137 3.722536 1.400321 26 C 3.861079 6.236535 5.759900 10.323065 6.779284 27 C 4.887445 7.253961 6.587899 10.602156 7.421270 28 C 6.137512 8.538924 7.937884 11.949947 8.802695 29 C 6.574840 8.974090 8.561759 12.972703 9.575966 30 C 5.854061 8.178072 7.946996 12.753225 9.093312 31 C 4.505958 6.812649 6.585398 11.492641 7.752478 32 H 6.796836 8.031605 7.134217 9.002372 7.239963 33 H 5.689148 7.595967 7.198527 11.306301 8.075348 34 H 2.495765 4.251786 3.235777 7.130271 3.835116 35 H 2.120691 4.258426 4.328404 9.804134 5.703482 36 H 3.489001 1.079841 2.209636 6.601190 2.936190 37 H 4.817969 2.735476 2.724586 4.588732 2.160623 38 H 6.862045 5.069064 4.649683 2.673029 3.405687 39 H 6.185234 5.879297 4.636430 2.673536 3.405709 40 H 3.775723 4.026679 2.685354 4.598117 2.150420 41 H 4.926012 7.182857 6.340640 9.870751 6.988756 42 H 7.640073 10.040861 9.639957 13.998107 10.649513 43 H 6.487425 8.717778 8.630203 13.626594 9.850525 44 H 3.344548 5.071147 4.942036 9.817036 6.063124 45 H 2.570087 3.922088 3.504010 8.052597 4.427757 46 H 2.756713 4.791864 4.175189 8.555650 5.069997 47 H 2.695436 4.494999 4.396461 9.427647 5.581930 48 H 3.437629 5.711863 5.399782 10.230803 6.521907 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.407119 1.399924 0.000000 24 C 2.791185 2.428675 1.398964 0.000000 25 C 2.416985 2.791747 2.407523 1.386992 0.000000 26 C 8.039269 9.088216 9.051433 7.958896 6.743571 27 C 8.741861 9.660659 9.427672 8.221703 7.128728 28 C 10.123736 11.046649 10.796257 9.572090 8.499417 29 C 10.855952 11.877912 11.756391 10.590660 9.437918 30 C 10.305155 11.424354 11.464030 10.394450 9.156275 31 C 8.941879 10.082106 10.177184 9.156380 7.889045 32 H 8.037863 8.492133 8.202371 7.416407 6.900886 33 H 9.087127 10.060653 10.124558 9.229522 8.163866 34 H 5.159282 6.045114 5.876334 4.760260 3.578614 35 H 6.797743 8.069430 8.394876 7.546075 6.169950 36 H 2.925079 4.245386 5.260858 5.279033 4.282779 37 H 1.084706 2.135949 3.387034 3.875673 3.403511 38 H 2.149581 1.084026 2.156412 3.409047 3.875727 39 H 3.875296 3.409217 2.155477 1.084138 2.150606 40 H 3.397340 3.875518 3.392359 2.145561 1.083807 41 H 8.330692 9.134854 8.768142 7.507074 6.515301 42 H 11.935340 12.947753 12.800224 11.615182 10.482587 43 H 11.012038 12.183274 12.308773 11.288447 10.018294 44 H 7.008974 8.169722 8.489825 7.733227 6.498551 45 H 5.362470 6.454203 6.740734 6.028562 4.845884 46 H 6.426902 7.412576 7.281968 6.126571 4.895093 47 H 6.781603 7.935103 8.076619 7.110936 5.798684 48 H 7.826554 8.927479 8.917211 7.806505 6.524554 26 27 28 29 30 26 C 0.000000 27 C 1.394276 0.000000 28 C 2.403691 1.386440 0.000000 29 C 2.824255 2.432334 1.385526 0.000000 30 C 2.444275 2.791758 2.382449 1.391311 0.000000 31 C 1.394854 2.381590 2.719148 2.393188 1.384714 32 H 5.538763 5.469489 6.254182 7.026255 7.080650 33 H 3.040258 3.527253 3.895282 3.877554 3.430226 34 H 3.200040 3.616566 5.002557 5.884003 5.639313 35 H 2.742176 4.021555 4.969125 5.020736 4.064977 36 H 7.287530 8.327889 9.606348 10.008035 9.165502 37 H 8.326431 9.167707 10.531453 11.147442 10.472960 38 H 10.061839 10.679252 12.065394 12.865174 12.364995 39 H 8.196421 8.277184 9.579700 10.692806 10.636766 40 H 5.934619 6.204048 7.555312 8.545882 8.357346 41 H 2.150605 1.082295 2.147104 3.405975 3.873897 42 H 3.907238 3.405651 2.144992 1.083288 2.166070 43 H 3.410075 3.874737 3.381056 2.166597 1.083607 44 H 2.744269 3.987367 4.914032 4.965436 4.031944 45 H 3.457134 4.471224 5.688212 6.113002 5.416576 46 H 3.348269 3.695834 4.802787 5.519155 5.292179 47 H 4.008166 4.731921 5.658270 5.991889 5.437157 48 H 2.668163 3.178417 3.940005 4.283138 3.913514 31 32 33 34 35 31 C 0.000000 32 H 6.384126 0.000000 33 H 2.974550 4.164678 0.000000 34 H 4.434888 4.950603 4.913421 0.000000 35 H 2.795594 7.125432 4.725422 3.519429 0.000000 36 H 7.804274 8.852316 8.521420 5.292210 5.201299 37 H 9.091323 8.502482 9.252846 5.688024 6.804482 38 H 11.009252 9.259744 10.901142 7.068919 8.938570 39 H 9.471122 7.452614 9.514641 5.040298 8.089227 40 H 7.146256 6.508757 7.576430 2.788257 5.628598 41 H 3.371775 5.127279 4.112857 3.184806 4.515875 42 H 3.388295 7.785686 4.639517 6.936893 6.027647 43 H 2.134419 7.874716 3.947431 6.557148 4.532981 44 H 2.797409 5.164552 2.698690 3.628766 2.582695 45 H 4.098317 4.601373 3.800510 2.523080 3.094025 46 H 4.289814 7.314881 6.172588 2.630117 3.062831 47 H 4.443119 8.542945 6.760333 3.901390 2.515377 48 H 3.113496 7.776571 5.645931 3.730017 2.484040 36 37 38 39 40 36 H 0.000000 37 H 2.305727 0.000000 38 H 4.709712 2.464663 0.000000 39 H 6.293389 4.959748 4.301510 0.000000 40 H 4.752448 4.297734 4.959515 2.479668 0.000000 41 H 8.259628 8.869284 10.176451 7.457789 5.543081 42 H 11.070242 12.230538 13.939314 11.678430 9.571260 43 H 9.653215 11.094019 13.090613 11.585111 9.263781 44 H 5.957533 7.007678 8.972118 8.261998 6.071059 45 H 4.828203 5.471338 7.275504 6.600903 4.537667 46 H 5.804933 6.862506 8.440004 6.354722 4.010043 47 H 5.388600 6.970174 8.868772 7.527621 5.132672 48 H 6.710716 8.106134 9.919341 8.072256 5.681543 41 42 43 44 45 41 H 0.000000 42 H 4.286883 0.000000 43 H 4.956991 2.529371 0.000000 44 H 4.481398 5.962647 4.503874 0.000000 45 H 4.552245 7.168349 6.065372 1.778310 0.000000 46 H 3.524315 6.482461 6.128959 4.755612 4.375895 47 H 4.897000 6.912705 6.021864 4.917779 4.847730 48 H 3.518097 5.185986 4.624881 4.443372 4.751232 46 47 48 46 H 0.000000 47 H 1.776534 0.000000 48 H 1.775950 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360626 0.0722591 0.0650538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97503 -25.28269 -25.26902 -19.64543 -14.85424 Alpha occ. eigenvalues -- -14.78980 -14.78701 -14.77407 -14.75550 -10.64796 Alpha occ. eigenvalues -- -10.64343 -10.63793 -10.63743 -10.61799 -10.60740 Alpha occ. eigenvalues -- -10.60250 -10.60241 -10.60085 -10.59656 -10.59551 Alpha occ. eigenvalues -- -10.58863 -10.58293 -10.58284 -10.58072 -10.58005 Alpha occ. eigenvalues -- -10.57421 -10.57359 -10.57145 -10.57066 -10.56843 Alpha occ. eigenvalues -- -10.54687 -8.32130 -6.24098 -6.23873 -6.23693 Alpha occ. eigenvalues -- -1.37880 -1.36876 -1.20251 -1.16338 -1.09835 Alpha occ. eigenvalues -- -1.02511 -1.01467 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-0.297849 6 N -0.290663 7 N -0.526593 8 N -0.531459 9 N -0.513800 10 C 0.191845 11 C 0.277667 12 C -0.090700 13 C 0.263169 14 C -0.153034 15 C -0.340759 16 C 0.063434 17 C -0.384930 18 C 0.252743 19 C 0.260254 20 C 0.069270 21 C -0.152101 22 C -0.110426 23 C 0.041679 24 C -0.106656 25 C -0.142711 26 C -0.038195 27 C -0.174130 28 C 0.345955 29 C -0.175956 30 C -0.170490 31 C 0.306944 32 H 0.162089 33 H 0.181814 34 H 0.362798 35 H 0.155674 36 H 0.205324 37 H 0.156941 38 H 0.173299 39 H 0.173139 40 H 0.163867 41 H 0.177728 42 H 0.170760 43 H 0.172569 44 H 0.174458 45 H 0.171646 46 H 0.143261 47 H 0.140908 48 H 0.141056 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325308 2 F -0.302706 3 F -0.309246 4 O -0.250399 5 N -0.297849 6 N -0.290663 7 N -0.526593 8 N -0.531459 9 N -0.513800 10 C 0.353935 11 C 0.459481 12 C 0.255403 13 C 0.263169 14 C 0.002640 15 C 0.084466 16 C 0.063434 17 C -0.179606 18 C 0.252743 19 C 0.260254 20 C 0.069270 21 C 0.004840 22 C 0.062873 23 C 0.041679 24 C 0.066482 25 C 0.021157 26 C -0.038195 27 C 0.003598 28 C 0.345955 29 C -0.005196 30 C 0.002080 31 C 0.306944 Electronic spatial extent (au): = 99942.8488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8532 Y= 0.6209 Z= -2.7775 Tot= 11.2202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1664 YY= -194.2254 ZZ= -226.6100 XY= -89.9323 XZ= -81.1577 YZ= -5.2235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1676 YY= 12.1085 ZZ= -20.2761 XY= -89.9323 XZ= -81.1577 YZ= -5.2235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -280.2671 YYY= -5048.9362 ZZZ= -3817.7163 XYY= -940.8963 XXY= -1657.8841 XXZ= -1184.5995 XZZ= -913.3151 YZZ= -1528.9717 YYZ= -1182.5682 XYZ= -509.6313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3983.7423 YYYY= -92552.9337 ZZZZ= -57796.3046 XXXY= -2081.4465 XXXZ= -2622.5472 YYYX= -11075.0299 YYYZ= -26746.3981 ZZZX= -11482.4609 ZZZY= -23472.5006 XXYY= -15938.3191 XXZZ= -10581.1039 YYZZ= -21413.3682 XXYZ= -8274.5168 YYXZ= -4545.5598 ZZXY= -4967.4090 N-N= 3.126911921078D+03 E-N=-1.045388144295D+04 KE= 1.782431876022D+03 TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jan 10 16:27:41 2024. Job cpu time: 2 days 5 hours 29 minutes 49.7 seconds. Elapsed time: 0 days 13 hours 24 minutes 12.9 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 29 Scr= 1